************************************************************************ *************** 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) : Sat Jan 25 13:32:48 2020 Host name : nazare021.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 .MAX IT 100 .FREEZE 2 0 *CCEXCI .NCCEXCI 2 2 2 2 2 2 2 2 **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 3.100 ******************************************************************* *********** Output from DALTON general input processing *********** ******************************************************************* -------------------------------------------------------------------------------- Overall default print level: 0 Print level for DALTON.STAT: 1 HERMIT 1- and 2-electron integral sections will be executed "Old" integral transformation used (limited to max 255 basis functions) Wave function sections will be executed (SIRIUS module) -------------------------------------------------------------------------------- **************************************************************************** *************** Output of molecule and basis set information *************** **************************************************************************** The two title cards from your ".mol" input: ------------------------------------------------------------------------ 1: CO/Scan 2: Dalton Run w/o symmetry ------------------------------------------------------------------------ Atomic type no. 1 -------------------- Nuclear charge: 6.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 6 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" Atomic type no. 2 -------------------- Nuclear charge: 8.00000 Number of symmetry independent centers: 1 Number of basis sets to read; 2 Basis set file used for this atomic type with Z = 8 : "/home/CEISAM/blondel-a/soft/dalton/2016/dalton/SMP_PATCHE/basis/cc-pVQZ" SYMADD: Requested addition of symmetry -------------------------------------- Symmetry test threshold: 5.00E-06 @ The molecule is centered at center of mass and rotated @ so principal axes of inertia are along coordinate axes. Symmetry class found: C(oo,v) Symmetry Independent Centres ---------------------------- 8 : 0.00000000 0.00000000 1.32881275 Isotope 1 6 : 0.00000000 0.00000000 -1.77118725 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 -1.7711872495 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.3288127505 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 : 1.640449 0.000000 Max interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 1.6404 Angstrom ( 3.1000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: O C 1.640449 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 18.450566 0.000000 1.000000 0.000000 IC 18.450566 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 27390.98 MHz ( 0.913665 cm-1) @ Nuclear repulsion energy : 15.483870967742 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 0.00337851 0.00858731 0.02864417 Time used in DERHAM is 0.12 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 11673136 ( 24.0% ) HERMIT - Megabytes written: 133.668 Time used in TWOINT is 4.28 seconds Total CPU time used in HERMIT: 4.60 seconds Total wall time used in HERMIT: 1.16 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 2 2 2 2 NCCEXCI for triplet: 2 2 2 2 *** 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 -20.681689 -11.339496 -1.379495 -0.803170 -0.528561 -0.272488 Huckel EWMO eigenvalues for symmetry : 2 -0.649012 -0.374088 Huckel EWMO eigenvalues for symmetry : 3 -0.649012 -0.374088 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Sat Jan 25 13:32:50 2020 Host name : nazare021.cluster Title lines from ".mol" input file: CO/Scan Dalton Run w/o symmetry Print level on unit LUPRI = 2 is 0 Print level on unit LUW4 = 2 is 5 @ (Integral direct) CC calculation. @ This is a combination run starting with @ a restricted, closed shell Hartree-Fock calculation Initial molecular orbitals are obtained according to ".MOSTART EWMO " input option Wave function specification ============================ For the specification of the Coupled Cluster: see later. @ Wave function type --- CC --- @ Number of closed shell electrons 14 @ Number of electrons in active shells 0 @ Total charge of the molecule 0 @ Spin multiplicity and 2 M_S 1 0 @ Total number of symmetries 4 (point group: C2v) @ Reference state symmetry 1 (irrep name : A1 ) Orbital specifications ====================== @ Abelian symmetry species All | 1 2 3 4 @ | A1 B1 B2 A2 --- | --- --- --- --- @ Total number of orbitals 140 | 60 32 32 16 @ Number of basis functions 140 | 60 32 32 16 ** Automatic occupation of RHF orbitals ** -- Initial occupation of symmetries is determined from extended Huckel guess. -- Initial occupation of symmetries is : @ Occupied SCF orbitals 7 | 5 1 1 0 Maximum number of Fock iterations 0 Maximum number of DIIS iterations 60 Maximum number of QC-SCF iterations 60 Threshold for SCF convergence 1.00D-06 Changes of defaults for CC: --------------------------- -Iterative triple excitations included -Implicit frozen core calculation -Excitation energies calculated *********************************************** ***** DIIS acceleration of SCF iterations ***** *********************************************** C1-DIIS algorithm; max error vectors = 8 Automatic occupation of symmetries with 14 electrons. Iter Total energy Error norm Delta(E) SCF occupation ----------------------------------------------------------------------------- Calculating AOSUPINT (Precalculated AO two-electron integrals are transformed to P-supermatrix elements. Threshold for discarding integrals : 1.00D-12 ) CPU time used in FORMSUP is 1.16 seconds WALL time used in FORMSUP is 0.58 seconds @ 1 -112.252831148 2.21D+00 -1.12D+02 5 1 1 0 Virial theorem: -V/T = 1.994816 @ MULPOP C 1.02; O -1.02; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -112.204107315 2.48D+00 4.87D-02 5 1 1 0 Virial theorem: -V/T = 2.024613 @ MULPOP C -0.34; O 0.34; 2 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 3 -112.498125465 2.58D-01 -2.94D-01 5 1 1 0 Virial theorem: -V/T = 2.009993 @ MULPOP C 0.34; O -0.34; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -112.505135416 1.05D-01 -7.01D-03 5 1 1 0 Virial theorem: -V/T = 2.008668 @ MULPOP C 0.45; O -0.45; 4 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 5 -112.507295464 6.59D-02 -2.16D-03 5 1 1 0 Virial theorem: -V/T = 2.008666 @ MULPOP C 0.45; O -0.45; 5 Level shift: doubly occupied orbital energies shifted by -2.50D-02 ----------------------------------------------------------------------------- @ 6 -112.509342860 3.07D-02 -2.05D-03 5 1 1 0 Virial theorem: -V/T = 2.008584 @ MULPOP C 0.45; O -0.45; 6 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 7 -112.509966734 5.57D-03 -6.24D-04 5 1 1 0 Virial theorem: -V/T = 2.008324 @ MULPOP C 0.45; O -0.45; ----------------------------------------------------------------------------- @ 8 -112.509978680 1.10D-03 -1.19D-05 5 1 1 0 Virial theorem: -V/T = 2.008308 @ MULPOP C 0.45; O -0.45; ----------------------------------------------------------------------------- @ 9 -112.509978869 3.76D-04 -1.90D-07 5 1 1 0 Virial theorem: -V/T = 2.008295 @ MULPOP C 0.45; O -0.45; ----------------------------------------------------------------------------- @ 10 -112.509978879 3.25D-05 -9.99D-09 5 1 1 0 Virial theorem: -V/T = 2.008292 @ MULPOP C 0.45; O -0.45; ----------------------------------------------------------------------------- @ 11 -112.509978879 1.29D-05 -1.48D-10 5 1 1 0 Virial theorem: -V/T = 2.008292 @ MULPOP C 0.45; O -0.45; ----------------------------------------------------------------------------- @ 12 -112.509978879 3.81D-06 -1.98D-11 5 1 1 0 Virial theorem: -V/T = 2.008292 @ MULPOP C 0.45; O -0.45; ----------------------------------------------------------------------------- @ 13 -112.509978879 7.16D-07 -9.66D-13 5 1 1 0 @ *** DIIS converged in 13 iterations ! @ Converged SCF energy, gradient: -112.509978879387 7.16D-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 -20.63848903 -11.52734932 -1.26175761 -0.80670892 -0.51982242 0.16151397 0.18413552 0.31690450 0.47234220 0.54302105 0.70805838 0.77960335 0.85193364 1.17850083 1.27472362 1.56537582 1.67833108 1.86183673 1.94378217 1.96827176 2.05444180 2.29034654 2.43839206 3.33587804 3.52042849 2 B1 -0.48936169 -0.00870156 0.27369504 0.56669670 0.67489255 0.95352835 1.47560578 1.75375495 1.82180442 1.96813228 2.23374579 2.43340410 3.45853141 3.72886419 3.89584397 4.16055894 4.56239481 5.01026260 5.84994015 6.09173020 6.13815167 3 B2 -0.48936169 -0.00870156 0.27369504 0.56669670 0.67489255 0.95352835 1.47560578 1.75375495 1.82180442 1.96813228 2.23374579 2.43340410 3.45853141 3.72886419 3.89584397 4.16055894 4.56239481 5.01026260 5.84994015 6.09173020 6.13815167 4 A2 0.54302105 1.27472362 1.67833108 1.94378217 3.52042849 3.75551027 4.18991824 4.97421107 5.22283036 6.19057965 7.32046301 9.36362953 9.44523915 11.59118500 12.15880587 21.38512078 E(LUMO) : -0.00870156 au (symmetry 2) - E(HOMO) : -0.48936169 au (symmetry 2) ------------------------------------------ gap : 0.48066012 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.705 0.971 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -112.509978879387 @ Nuclear repulsion: 15.483870967742 @ Electronic energy: -127.993849847129 @ Final gradient norm: 0.000000715747 Date and time (Linux) : Sat Jan 25 13:32:50 2020 Host name : nazare021.cluster INFO: Sorry, plot of MOs with Molden is only implemented for spherical GTOs File label for MO orbitals: 25Jan20 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 0.0001 1.0020 -0.0039 -0.0033 0.0022 0.0042 0.0105 2 C :s 0.0002 0.0050 0.2535 0.9318 0.2423 -0.3699 -0.1805 3 C :s 0.0008 0.0060 -0.0029 0.0174 -0.0212 -0.4589 -1.2897 4 C :s -0.0022 -0.0147 -0.0101 0.0216 0.0388 -0.1651 -0.0759 5 C :s -0.0001 -0.0054 -0.0303 -0.1116 0.1418 1.1988 6.1423 6 C :pz 0.0002 0.0162 0.1387 -0.0692 -0.7173 -0.3582 0.3083 7 C :pz 0.0002 -0.0090 0.0058 0.0066 0.0032 -0.2481 -0.1155 8 C :pz -0.0018 -0.0091 -0.0400 -0.0077 0.0323 1.0978 0.6426 9 C :pz -0.0001 -0.0038 -0.0225 -0.0058 0.0869 -1.4720 0.5713 10 C :dxx -0.0001 -0.0008 0.0002 0.0025 0.0022 0.0108 0.0213 11 C :dyy -0.0001 -0.0008 0.0002 0.0025 0.0022 0.0108 0.0213 12 C :dzz 0.0002 -0.0015 0.0022 0.0043 -0.0008 -0.0012 0.0222 13 C :dxx 0.0007 0.0038 -0.0075 -0.0075 -0.0014 -0.1370 -0.2608 14 C :dyy 0.0007 0.0038 -0.0075 -0.0075 -0.0014 -0.1370 -0.2608 15 C :dzz -0.0009 0.0074 0.0061 -0.0102 -0.0230 -0.0122 -0.3074 16 C :dxx 0.0001 0.0014 -0.0047 0.0049 -0.0097 -0.2983 -0.8991 17 C :dyy 0.0001 0.0014 -0.0047 0.0049 -0.0097 -0.2983 -0.8991 18 C :dzz -0.0003 0.0016 0.0034 0.0063 -0.0149 -0.4499 -0.7842 22 C :fxxz 0.0002 0.0004 0.0021 0.0004 -0.0014 -0.1238 -0.0560 23 C :fyyz 0.0002 0.0004 0.0021 0.0004 -0.0014 -0.1238 -0.0560 24 C :fzzz -0.0000 0.0007 0.0046 0.0009 -0.0001 -0.1386 -0.0410 26 C :g500 -0.0001 -0.0005 0.0008 0.0015 0.0003 0.0094 0.0100 27 C :g500 0.0000 -0.0009 0.0002 0.0018 0.0009 0.0021 0.0111 29 C :g500 0.0000 -0.0009 0.0002 0.0018 0.0009 0.0021 0.0111 31 O :s 1.0016 0.0000 -0.0072 -0.0001 0.0022 0.0134 -0.0129 32 O :s 0.0055 0.0004 0.8899 -0.3284 0.1501 0.2615 -0.2335 33 O :s 0.0003 -0.0000 0.0052 -0.0062 -0.0003 -0.1342 0.1493 34 O :s -0.0032 -0.0005 -0.0092 -0.0001 -0.0008 -0.2566 0.2779 35 O :s -0.0020 -0.0005 -0.0171 -0.0465 0.0822 1.9654 -2.0403 36 O :pz -0.0092 -0.0001 -0.0506 -0.2816 0.6061 -0.4351 0.1443 37 O :pz 0.0062 -0.0012 0.0033 0.0051 0.0003 -0.0756 0.1287 38 O :pz 0.0009 0.0043 -0.0191 -0.0010 -0.0273 0.3253 -0.5222 39 O :pz 0.0019 0.0003 0.0065 0.0123 0.0285 -0.7419 0.6372 43 O :dxx 0.0023 -0.0000 -0.0040 0.0000 0.0007 -0.0072 0.0104 44 O :dyy 0.0023 -0.0000 -0.0040 0.0000 0.0007 -0.0072 0.0104 45 O :dzz 0.0006 0.0002 -0.0003 0.0026 -0.0043 -0.0147 0.0144 46 O :dxx 0.0002 -0.0000 0.0023 -0.0028 -0.0004 -0.1600 0.1784 47 O :dyy 0.0002 -0.0000 0.0023 -0.0028 -0.0004 -0.1600 0.1784 48 O :dzz 0.0009 -0.0007 0.0077 0.0090 -0.0208 -0.0999 0.1050 52 O :fxxz 0.0003 -0.0005 0.0022 0.0012 0.0018 -0.0372 0.0560 53 O :fyyz 0.0003 -0.0005 0.0022 0.0012 0.0018 -0.0372 0.0560 54 O :fzzz 0.0002 -0.0004 0.0005 -0.0012 0.0062 -0.0442 0.0688 Orbital 8 9 10 11 12 13 14 1 C :s -0.0019 0.0122 -0.0000 0.0167 0.0587 0.0260 0.0347 2 C :s -0.2618 0.0468 -0.0000 0.1664 0.8373 0.2550 0.2503 3 C :s -0.1617 0.2907 0.0000 -0.2853 -3.2778 -1.0487 -1.1346 4 C :s -0.3454 -1.4578 -0.0000 -0.2504 2.8827 1.4109 0.8180 5 C :s 2.0074 0.1636 -0.0000 -2.1446 8.2582 -0.4765 -0.2565 6 C :pz -0.7437 0.0303 -0.0000 0.0390 -0.0554 -0.8749 0.7030 7 C :pz 0.7044 0.6466 0.0000 0.8276 -0.1164 -1.1259 4.2629 8 C :pz -3.1577 -3.1180 0.0000 -4.0174 0.7247 4.6972 -17.9001 9 C :pz 2.3048 -0.0107 0.0000 -1.4288 1.0038 -2.1245 -0.2494 10 C :dxx -0.0147 0.0054 0.2001 -0.0263 0.0126 0.1050 0.1049 11 C :dyy -0.0147 0.0054 -0.2001 -0.0263 0.0126 0.1050 0.1049 12 C :dzz 0.0239 -0.0447 0.0000 0.0474 0.1191 -0.1643 -0.2352 13 C :dxx 0.0495 -0.0007 -1.0330 0.0891 -0.4834 -0.6846 -0.7483 14 C :dyy 0.0495 -0.0007 1.0330 0.0891 -0.4834 -0.6846 -0.7483 15 C :dzz -0.1543 0.2524 0.0000 -0.2541 -1.0387 0.7128 1.0964 16 C :dxx -0.2557 0.0752 0.6504 -0.2330 -2.1178 -0.0684 -0.2287 17 C :dyy -0.2557 0.0752 -0.6504 -0.2330 -2.1178 -0.0684 -0.2287 18 C :dzz 0.0908 -0.7844 0.0000 -0.5462 -1.3869 -1.6421 -2.3067 19 C :fxxz 0.0182 0.0099 0.0003 0.0174 -0.0045 -0.0320 0.0822 20 C :fyyz 0.0182 0.0099 -0.0003 0.0174 -0.0045 -0.0320 0.0822 21 C :fzzz 0.0166 0.0165 0.0000 0.0180 -0.0065 -0.0227 0.0812 22 C :fxxz 0.3222 0.3014 0.0010 0.3607 -0.0685 -0.5276 1.8108 23 C :fyyz 0.3222 0.3014 -0.0010 0.3607 -0.0685 -0.5276 1.8108 24 C :fzzz 0.3551 0.1903 -0.0000 0.3060 -0.0396 -0.5777 1.8462 25 C :g500 -0.0069 0.0046 0.0963 -0.0133 -0.0051 0.0461 0.0492 26 C :g500 -0.0138 0.0091 -0.0000 -0.0267 -0.0103 0.0922 0.0984 27 C :g500 0.0032 -0.0109 0.0959 0.0126 0.0375 -0.0317 -0.0630 28 C :g500 -0.0069 0.0046 -0.0963 -0.0133 -0.0051 0.0461 0.0492 29 C :g500 0.0032 -0.0109 -0.0959 0.0126 0.0375 -0.0317 -0.0630 30 C :g500 0.0135 -0.0270 0.0000 0.0147 0.0477 -0.0819 -0.1117 31 O :s -0.0248 -0.0599 0.0000 0.1139 -0.0375 0.0382 0.0092 32 O :s 0.0070 -0.0314 0.0000 0.1543 -0.0350 0.1244 0.0407 33 O :s 0.2884 0.5890 0.0000 -1.3075 0.5060 -0.4914 -0.1699 34 O :s 0.4317 -0.0067 0.0000 -1.7840 0.7355 -0.8572 -0.9990 35 O :s -2.9807 -0.7691 -0.0000 11.0712 -4.6031 6.0732 7.1076 36 O :pz -0.4651 0.3553 0.0000 0.2886 0.1129 -0.3535 -0.3266 37 O :pz 0.0143 -0.4041 -0.0000 -0.6779 -0.0689 0.4500 0.6074 38 O :pz -0.0694 1.8160 0.0000 2.6855 0.2532 -1.6994 -2.2162 39 O :pz 0.3399 -2.1916 0.0000 -3.4248 0.4395 -0.7571 -2.2443 40 O :dxx 0.0110 0.0215 0.0036 -0.0446 0.0148 -0.0149 -0.0041 41 O :dyy 0.0110 0.0215 -0.0036 -0.0446 0.0148 -0.0149 -0.0041 42 O :dzz 0.0071 0.0227 0.0000 -0.0468 0.0166 -0.0150 -0.0056 43 O :dxx 0.0208 0.0509 -0.0085 -0.0832 0.0344 -0.0298 -0.0059 44 O :dyy 0.0208 0.0509 0.0085 -0.0832 0.0344 -0.0298 -0.0059 45 O :dzz 0.0211 0.0208 0.0000 -0.1078 0.0462 -0.0529 -0.0330 46 O :dxx 0.3046 0.3556 0.0214 -1.3116 0.5041 -0.5283 -0.3492 47 O :dyy 0.3046 0.3556 -0.0214 -1.3116 0.5041 -0.5283 -0.3492 48 O :dzz 0.2054 0.6613 0.0000 -1.1089 0.4350 -0.4231 -0.2850 49 O :fxxz 0.0012 -0.0166 -0.0008 -0.0141 0.0009 0.0046 0.0061 50 O :fyyz 0.0012 -0.0166 0.0008 -0.0141 0.0009 0.0046 0.0061 51 O :fzzz 0.0001 -0.0108 -0.0000 -0.0100 -0.0020 0.0063 0.0061 52 O :fxxz 0.0027 -0.2086 0.0013 -0.2831 -0.0271 0.1745 0.2091 53 O :fyyz 0.0027 -0.2086 -0.0013 -0.2831 -0.0271 0.1745 0.2091 54 O :fzzz 0.0160 -0.2415 -0.0000 -0.3061 -0.0118 0.1658 0.2229 55 O :g500 0.0036 0.0076 0.0009 -0.0143 0.0055 -0.0054 -0.0006 56 O :g500 0.0072 0.0152 -0.0000 -0.0286 0.0111 -0.0109 -0.0011 57 O :g500 0.0061 0.0107 0.0013 -0.0329 0.0112 -0.0108 -0.0096 58 O :g500 0.0036 0.0076 -0.0009 -0.0143 0.0055 -0.0054 -0.0006 59 O :g500 0.0061 0.0107 -0.0013 -0.0329 0.0112 -0.0108 -0.0096 60 O :g500 0.0025 0.0062 0.0000 -0.0168 0.0050 -0.0048 -0.0031 Orbital 15 10 C :dxx 0.0191 11 C :dyy -0.0191 13 C :dxx -0.0924 14 C :dyy 0.0924 16 C :dxx 0.1398 17 C :dyy -0.1398 19 C :fxxz 0.0123 20 C :fyyz -0.0123 22 C :fxxz -0.1046 23 C :fyyz 0.1046 40 O :dxx -0.0405 41 O :dyy 0.0405 43 O :dxx 0.1275 44 O :dyy -0.1275 46 O :dxx -0.5075 47 O :dyy 0.5075 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :px -0.3021 -0.8006 0.5316 0.1297 0.0344 -1.2269 0.0778 2 C :px -0.0032 -0.0682 -1.0296 0.1245 -0.0932 -2.8906 -0.4977 3 C :px 0.0365 0.3521 4.7451 -0.6088 0.4284 12.2528 2.0233 4 C :px -0.0127 -0.3481 -2.0134 -0.3916 -0.7034 -1.3108 0.0395 5 C :dxz -0.0032 0.0053 0.0163 0.1348 -0.3864 0.0184 0.4495 6 C :dxz -0.0148 -0.0182 -0.0723 -0.6787 1.9837 -0.1132 -2.7081 7 C :dxz -0.0310 0.0263 0.0360 0.3592 -1.5492 0.0268 1.1591 8 C :fxxx -0.0005 -0.0029 -0.0263 0.0036 -0.0027 -0.0656 -0.0124 9 C :fxyy -0.0005 -0.0029 -0.0263 0.0036 -0.0027 -0.0656 -0.0124 10 C :fxzz -0.0010 -0.0015 -0.0268 0.0078 0.0013 -0.0616 -0.0012 11 C :fxxx -0.0033 -0.0395 -0.4868 0.0710 -0.0392 -1.3182 -0.1809 12 C :fxyy -0.0033 -0.0395 -0.4868 0.0710 -0.0392 -1.3182 -0.1809 13 C :fxzz -0.0098 -0.0338 -0.4879 0.0536 -0.0611 -1.3331 -0.3341 14 C :g500 0.0001 0.0023 0.0073 0.0648 -0.1823 0.0104 0.2233 15 C :g500 0.0001 0.0023 0.0073 0.0648 -0.1823 0.0104 0.2233 16 C :g500 -0.0006 0.0022 0.0074 0.0637 -0.1844 0.0098 0.2371 17 O :px -0.8521 0.3989 0.0118 -0.6694 -0.0976 -0.1377 0.1860 18 O :px -0.0017 0.0576 0.0395 1.2280 0.4973 0.1411 0.2230 19 O :px 0.0383 -0.2282 -0.1404 -4.6998 -1.8899 -0.5396 -0.7904 20 O :px -0.0570 0.1798 0.1491 1.8671 1.4683 0.2364 -0.6668 21 O :dxz 0.0023 0.0007 -0.0025 0.0006 0.0062 -0.0034 0.0558 22 O :dxz 0.0036 0.0037 0.0045 0.0017 0.0100 0.0044 -0.1310 23 O :dxz 0.0191 0.0080 -0.0065 0.0018 -0.0374 0.0024 1.0382 24 O :fxxx -0.0005 0.0011 0.0001 0.0202 0.0084 0.0014 0.0038 25 O :fxyy -0.0005 0.0011 0.0001 0.0202 0.0084 0.0014 0.0038 26 O :fxzz -0.0010 0.0011 0.0005 0.0191 0.0052 0.0012 0.0022 27 O :fxxx -0.0039 0.0257 0.0132 0.5179 0.2058 0.0527 0.0943 28 O :fxyy -0.0039 0.0257 0.0132 0.5179 0.2058 0.0527 0.0943 29 O :fxzz -0.0078 0.0250 0.0176 0.5230 0.2121 0.0580 0.1043 Orbital 8 9 10 11 1 C :px -0.0200 0.0000 -0.0724 1.0310 2 C :px 0.1894 -0.0000 -0.0407 -2.5388 3 C :px -0.9089 -0.0000 -0.0324 11.7412 4 C :px 0.0295 -0.0000 -0.4532 -1.3389 5 C :dxz 0.9038 0.0000 -0.5484 -0.0212 6 C :dxz -5.4901 -0.0000 3.4085 0.1723 7 C :dxz 0.8859 0.0000 -0.9294 -0.0497 8 C :fxxx 0.0075 -0.0228 -0.0020 -0.0961 9 C :fxyy 0.0075 0.0685 -0.0020 -0.0961 10 C :fxzz 0.0024 -0.0000 0.0362 -0.1013 11 C :fxxx 0.0930 0.2151 0.0970 -1.7000 12 C :fxyy 0.0930 -0.6453 0.0970 -1.7000 13 C :fxzz 0.1568 0.0000 -0.2220 -1.6594 14 C :g500 0.4661 0.0003 -0.2787 -0.0121 15 C :g500 0.4661 -0.0008 -0.2787 -0.0121 16 C :g500 0.4658 -0.0000 -0.2822 -0.0147 17 O :px 0.3310 -0.0000 0.5424 0.0712 18 O :px 1.7733 -0.0000 3.3282 0.4646 19 O :px -6.5708 0.0000 -12.2538 -1.6793 20 O :px 0.6009 -0.0000 1.7202 0.2450 21 O :dxz -0.0356 0.0000 0.0072 -0.0059 22 O :dxz 0.1116 -0.0000 -0.0550 0.0384 23 O :dxz -0.5253 -0.0000 -0.2259 -0.0546 24 O :fxxx 0.0271 -0.0009 0.0535 0.0051 25 O :fxyy 0.0271 0.0026 0.0535 0.0051 26 O :fxzz 0.0316 0.0000 0.0453 0.0051 27 O :fxxx 0.7581 0.0067 1.3938 0.1817 28 O :fxyy 0.7581 -0.0200 1.3938 0.1817 29 O :fxzz 0.7280 0.0000 1.4523 0.1736 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :py -0.3021 -0.8006 0.5316 0.1297 0.0344 -1.2269 0.0778 2 C :py -0.0032 -0.0682 -1.0296 0.1245 -0.0932 -2.8906 -0.4977 3 C :py 0.0365 0.3521 4.7451 -0.6088 0.4284 12.2528 2.0233 4 C :py -0.0127 -0.3481 -2.0134 -0.3916 -0.7034 -1.3108 0.0395 5 C :dyz -0.0032 0.0053 0.0163 0.1348 -0.3864 0.0184 0.4495 6 C :dyz -0.0148 -0.0182 -0.0723 -0.6787 1.9837 -0.1132 -2.7081 7 C :dyz -0.0310 0.0263 0.0360 0.3592 -1.5492 0.0268 1.1591 8 C :fxxy -0.0005 -0.0029 -0.0263 0.0036 -0.0027 -0.0656 -0.0124 9 C :fyyy -0.0005 -0.0029 -0.0263 0.0036 -0.0027 -0.0656 -0.0124 10 C :fyzz -0.0010 -0.0015 -0.0268 0.0078 0.0013 -0.0616 -0.0012 11 C :fxxy -0.0033 -0.0395 -0.4868 0.0710 -0.0392 -1.3182 -0.1809 12 C :fyyy -0.0033 -0.0395 -0.4868 0.0710 -0.0392 -1.3182 -0.1809 13 C :fyzz -0.0098 -0.0338 -0.4879 0.0536 -0.0611 -1.3331 -0.3341 14 C :g500 0.0001 0.0023 0.0073 0.0648 -0.1823 0.0104 0.2233 15 C :g500 0.0001 0.0023 0.0073 0.0648 -0.1823 0.0104 0.2233 16 C :g500 -0.0006 0.0022 0.0074 0.0637 -0.1844 0.0098 0.2371 17 O :py -0.8521 0.3989 0.0118 -0.6694 -0.0976 -0.1377 0.1860 18 O :py -0.0017 0.0576 0.0395 1.2280 0.4973 0.1411 0.2230 19 O :py 0.0383 -0.2282 -0.1404 -4.6998 -1.8899 -0.5396 -0.7904 20 O :py -0.0570 0.1798 0.1491 1.8671 1.4683 0.2364 -0.6668 21 O :dyz 0.0023 0.0007 -0.0025 0.0006 0.0062 -0.0034 0.0558 22 O :dyz 0.0036 0.0037 0.0045 0.0017 0.0100 0.0044 -0.1310 23 O :dyz 0.0191 0.0080 -0.0065 0.0018 -0.0374 0.0024 1.0382 24 O :fxxy -0.0005 0.0011 0.0001 0.0202 0.0084 0.0014 0.0038 25 O :fyyy -0.0005 0.0011 0.0001 0.0202 0.0084 0.0014 0.0038 26 O :fyzz -0.0010 0.0011 0.0005 0.0191 0.0052 0.0012 0.0022 27 O :fxxy -0.0039 0.0257 0.0132 0.5179 0.2058 0.0527 0.0943 28 O :fyyy -0.0039 0.0257 0.0132 0.5179 0.2058 0.0527 0.0943 29 O :fyzz -0.0078 0.0250 0.0176 0.5230 0.2121 0.0580 0.1043 Orbital 8 9 10 11 1 C :py -0.0200 0.0000 -0.0724 1.0310 2 C :py 0.1894 -0.0000 -0.0407 -2.5388 3 C :py -0.9089 0.0000 -0.0324 11.7412 4 C :py 0.0295 -0.0000 -0.4532 -1.3389 5 C :dyz 0.9038 -0.0000 -0.5484 -0.0212 6 C :dyz -5.4901 0.0000 3.4085 0.1723 7 C :dyz 0.8859 0.0000 -0.9294 -0.0497 8 C :fxxy 0.0075 0.0685 -0.0020 -0.0961 9 C :fyyy 0.0075 -0.0228 -0.0020 -0.0961 10 C :fyzz 0.0024 -0.0000 0.0362 -0.1013 11 C :fxxy 0.0930 -0.6453 0.0970 -1.7000 12 C :fyyy 0.0930 0.2151 0.0970 -1.7000 13 C :fyzz 0.1568 -0.0000 -0.2220 -1.6594 14 C :g500 0.4661 -0.0008 -0.2787 -0.0121 15 C :g500 0.4661 0.0003 -0.2787 -0.0121 16 C :g500 0.4658 -0.0000 -0.2822 -0.0147 17 O :py 0.3310 0.0000 0.5424 0.0712 18 O :py 1.7733 -0.0000 3.3282 0.4646 19 O :py -6.5708 -0.0000 -12.2538 -1.6793 20 O :py 0.6009 -0.0000 1.7202 0.2450 21 O :dyz -0.0356 0.0000 0.0072 -0.0059 22 O :dyz 0.1116 -0.0000 -0.0550 0.0384 23 O :dyz -0.5253 0.0000 -0.2259 -0.0546 24 O :fxxy 0.0271 0.0026 0.0535 0.0051 25 O :fyyy 0.0271 -0.0009 0.0535 0.0051 26 O :fyzz 0.0316 0.0000 0.0453 0.0051 27 O :fxxy 0.7581 -0.0200 1.3938 0.1817 28 O :fyyy 0.7581 0.0067 1.3938 0.1817 29 O :fyzz 0.7280 0.0000 1.4523 0.1736 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :dxy -0.4002 -0.0381 -1.1495 0.1370 0.8138 2.5513 0.2697 2 C :dxy 2.0659 0.1849 6.9477 -0.8171 -3.6235 -11.6010 -1.2308 3 C :dxy -1.3007 -0.2796 -1.2337 0.2388 0.3930 1.0129 0.2332 4 C :fxyz -0.0005 -0.0245 -0.0073 -0.1032 -0.0084 0.0059 0.0139 5 C :fxyz -0.0019 0.2091 0.0869 1.0376 0.2749 -0.1105 0.1173 6 C :g500 -0.1926 -0.0165 -0.5922 0.0702 0.4069 1.2122 0.1310 7 C :g500 -0.1926 -0.0165 -0.5922 0.0702 0.4069 1.2122 0.1310 8 C :g500 -0.1917 -0.0145 -0.5948 0.0666 0.2753 1.2744 0.0868 9 O :dxy -0.0071 0.0809 -0.0038 -0.0179 0.0164 0.0054 0.0133 10 O :dxy 0.0170 -0.2549 0.0224 0.0325 -0.1985 -0.0588 0.9884 11 O :dxy -0.0429 1.0149 0.0251 -0.4605 0.0180 0.0347 -0.7781 12 O :fxyz 0.0015 -0.0003 0.0034 0.0070 -0.0826 0.0325 -0.0105 13 O :fxyz -0.0027 -0.0058 -0.0298 -0.0757 0.9411 -0.3815 0.1139 14 O :g500 -0.0019 0.0158 -0.0019 0.0004 0.0041 0.0012 0.0346 15 O :g500 -0.0019 0.0158 -0.0019 0.0004 0.0041 0.0012 0.0346 16 O :g500 -0.0026 0.0160 -0.0019 -0.0004 0.0015 0.0033 0.0376 Orbital 8 9 10 1 C :dxy -0.0000 -0.0573 -0.0076 2 C :dxy 0.0000 0.2587 0.1080 3 C :dxy -0.0000 0.0433 -0.0523 4 C :fxyz -0.0000 0.1227 1.1864 5 C :fxyz 0.0000 0.0689 -0.6106 6 C :g500 -0.2887 -0.1341 0.0018 7 C :g500 0.2887 -0.1341 0.0018 8 C :g500 -0.0000 0.6169 -0.0942 9 O :dxy -0.0000 -0.0091 -0.0295 10 O :dxy -0.0000 0.1038 0.0719 11 O :dxy 0.0000 -0.1866 0.1487 13 O :fxyz 0.0000 0.3590 -0.1349 14 O :g500 -0.0006 -0.0073 -0.0134 15 O :g500 0.0006 -0.0073 -0.0134 16 O :g500 0.0000 0.0416 -0.0265 Total CPU time used in SIRIUS : 2.80 seconds Total wall time used in SIRIUS : 1.00 seconds Date and time (Linux) : Sat Jan 25 13:32:50 2020 Host name : nazare021.cluster NOTE: 1 informational messages have been issued. Check output, result, and error files for "INFO". .---------------------------------------. | End of Wave Function Section (SIRIUS) | `---------------------------------------' .------------------------------------------. | Starting in Coupled Cluster Section (CC) | `------------------------------------------' ******************************************************************************* ******************************************************************************* * * * * * START OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* I am freezing! Freezing HF-orbital 1 of symmetry 1 and with orbital energy -20.6385 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.5273 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 : -112.9692438717322176 Iter. 1: Coupled cluster CC2 energy : -112.9612490356036005 Iter. 2: Coupled cluster CC2 energy : -113.0019514489024459 Iter. 3: Coupled cluster CC2 energy : -113.0625587389669562 Iter. 4: Coupled cluster CC2 energy : -113.0705292207348123 Iter. 5: Coupled cluster CC2 energy : -113.0621051348694976 Iter. 6: Coupled cluster CC2 energy : -113.0677161084359170 Iter. 7: Coupled cluster CC2 energy : -113.0665407283906063 Iter. 8: Coupled cluster CC2 energy : -113.0671821036578564 Iter. 9: Coupled cluster CC2 energy : -113.0671277931892575 Iter. 10: Coupled cluster CC2 energy : -113.0670377144979852 Iter. 11: Coupled cluster CC2 energy : -113.0670262752376374 Iter. 12: Coupled cluster CC2 energy : -113.0669532509778321 Iter. 13: Coupled cluster CC2 energy : -113.0669468986215804 Iter. 14: Coupled cluster CC2 energy : -113.0669442752476641 Iter. 15: Coupled cluster CC2 energy : -113.0669432149382203 Iter. 16: Coupled cluster CC2 energy : -113.0669430571278724 Iter. 17: Coupled cluster CC2 energy : -113.0669430048444895 Iter. 18: Coupled cluster CC2 energy : -113.0669430632442527 Iter. 19: Coupled cluster CC2 energy : -113.0669430491007290 Iter. 20: Coupled cluster CC2 energy : -113.0669430570987259 CC2 energy converged to within 0.10D-07 is -113.066943057099 Final 2-norm of the CC vector function: 8.73070227D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.5099788794 Total MP2 energy: -112.9692438717 Total CC2 energy: -113.0669430571 +--------------------------------------------+ ! 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 2 roots. Start vector guessed from diagonal ... selected element no.166 Start vector guessed from diagonal ... selected element no.197 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1967242851 5.3531401049 2 0.2041372920 5.5548582830 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.870218772012905 @@ 1 2 -112.862805765142951 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.3531 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3411 % Double Excitation Contribution : 10.6589 % ||T1||/||T2|| : 2.8951 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | -0.652975 | | 3 3 | 1 1 | 197 | | 0.652975 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.157040 | | 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | -0.079283 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.157040 | | 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | 0.079283 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9564 Printed all single excitations greater than 0.189041 Printed all double excitations greater than 0.065296 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.5549 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.0872 % Double Excitation Contribution : 17.9128 % ||T1||/||T2|| : 2.1407 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.601495 | | 3 3 | 1 1 | 197 | | 0.601495 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.154626 | | 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.259410 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.154626 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9158 Printed all single excitations greater than 0.181204 Printed all double excitations greater than 0.084647 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118313 Converging for 2 roots. Start vector guessed from diagonal ... selected element no.166 Start vector guessed from diagonal ... selected element no.197 SYMMETRY CLASS NR. 1 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1394984937 3.7959471098 2 0.1648843934 4.4867325801 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.927444563361391 @@ 1 2 -112.902058663661208 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7959 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2291 % Double Excitation Contribution (+/-): 1.9505 % / 0.8205 % ||T1||/||T2|| : 5.9236 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.678514 | | 3 3 | 1 1 | 197 | | 0.678514 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.110225 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9659 Printed all single excitations greater than 0.197210 Printed all double excitations greater than 0.033292 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.4867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6405 % Double Excitation Contribution (+/-): 0.5238 % / 2.8356 % ||T1||/||T2|| : 5.3635 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.679034 | | 3 3 | 1 1 | 197 | | -0.679034 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | -0.128117 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.196612 Printed all double excitations greater than 0.036658 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 2 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 94 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2112102909 5.7473243755 2 0.3711615059 10.0998183415 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.855732766172451 @@ 2 2 -112.695781551180147 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6108 % Double Excitation Contribution : 9.3892 % ||T1||/||T2|| : 3.1065 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 | | 0.929315 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.114932 | | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.079003 | | 1 1 2 1 | 3 44 1 1 | 96 44 | 7148 | 0.061681 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.089131 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.136048 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.190379 Printed all double excitations greater than 0.061284 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1384 % Double Excitation Contribution : 8.8616 % ||T1||/||T2|| : 3.2070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 94 | | 0.831864 | | 1 2 | 2 1 | 95 | | -0.275367 | | 1 2 | 3 1 | 96 | | 0.351681 | +-----------------------------------------------------------------------------+ | 1 1 2 1 | 28 20 1 3 | 121 130 | 21277 | -0.159699 | | 4 1 3 1 | 4 20 1 3 | 152 130 | 21308 | -0.131581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.190933 Printed all double excitations greater than 0.059537 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 2 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no. 94 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1714560675 4.6655569289 2 0.3283214290 8.9340805496 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.895486989561306 @@ 2 2 -112.738621628072337 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6938 % Double Excitation Contribution (+/-): 0.6632 % / 1.6431 % ||T1||/||T2|| : 6.5085 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 | | 0.215478 | | 2 1 | 1 3 | 63 | | 0.938927 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.044523 | | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.058020 | | 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.032513 | | 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | -0.043674 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.197680 Printed all double excitations greater than 0.030373 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8791 % Double Excitation Contribution (+/-): 0.7664 % / 2.3545 % ||T1||/||T2|| : 5.5715 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 94 | | 0.668466 | | 1 2 | 2 1 | 95 | | -0.216862 | | 1 2 | 3 1 | 96 | | 0.335761 | | 2 1 | 1 2 | 32 | | -0.566194 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | -0.045563 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.058400 | | 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.051334 | | 1 1 2 1 | 28 20 1 3 | 121 130 | (-) 21277 | 0.062072 | | 4 1 3 1 | 4 20 1 3 | 152 130 | (+) 21308 | -0.043710 | | 4 1 3 1 | 4 20 1 3 | 152 130 | (-) 21308 | 0.048578 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.196854 Printed all double excitations greater than 0.035332 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 2 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no.110 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2112102909 5.7473243755 2 0.3711615059 10.0998183415 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.855732766172451 @@ 3 2 -112.695781551180147 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.7473 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.6108 % Double Excitation Contribution : 9.3892 % ||T1||/||T2|| : 3.1065 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 | | 0.929315 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.136048 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.089131 | | 4 1 2 1 | 3 44 1 1 | 96 44 | 7148 | 0.061681 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.114932 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | -0.079003 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9557 Printed all single excitations greater than 0.190379 Printed all double excitations greater than 0.061284 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 10.0998 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.1384 % Double Excitation Contribution : 8.8616 % ||T1||/||T2|| : 3.2070 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 110 | | 0.831864 | | 1 3 | 2 1 | 111 | | -0.275367 | | 1 3 | 3 1 | 112 | | 0.351681 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 43 1 3 | 12 153 | 24940 | -0.159699 | | 1 1 3 1 | 36 42 1 3 | 145 152 | 24909 | -0.131581 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9666 Printed all single excitations greater than 0.190933 Printed all double excitations greater than 0.059537 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 2 roots. Start vector guessed from diagonal ... selected element no. 63 Start vector guessed from diagonal ... selected element no.110 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1714560675 4.6655569289 2 0.3283214290 8.9340805496 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.895486989561306 @@ 3 2 -112.738621628072337 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6656 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6938 % Double Excitation Contribution (+/-): 0.6632 % / 1.6431 % ||T1||/||T2|| : 6.5085 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 | | 0.215478 | | 3 1 | 1 3 | 63 | | 0.938927 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.043674 | | 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.032513 | | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.058020 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.044523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9676 Printed all single excitations greater than 0.197680 Printed all double excitations greater than 0.030373 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.9341 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8791 % Double Excitation Contribution (+/-): 0.7664 % / 2.3545 % ||T1||/||T2|| : 5.5715 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 110 | | 0.668466 | | 1 3 | 2 1 | 111 | | -0.216862 | | 1 3 | 3 1 | 112 | | 0.335761 | | 3 1 | 1 2 | 32 | | -0.566194 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.051334 | | 3 1 1 1 | 12 43 1 3 | 12 153 | (-) 24940 | 0.062072 | | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.058400 | | 1 1 3 1 | 36 42 1 3 | 145 152 | (-) 24909 | 0.048578 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | 0.045563 | | 3 1 2 2 | 22 26 1 1 | 70 119 | (+) 50278 | 0.043710 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.196854 Printed all double excitations greater than 0.035332 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 51976 Converging for 2 roots. Start vector guessed from diagonal ... selected element no. 80 Start vector guessed from diagonal ... selected element no. 49 SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1853577011 5.0438396196 2 0.1967253997 5.3531704345 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.881585356045406 @@ 4 2 -112.870217657420241 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0438 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.2621 % Double Excitation Contribution : 12.7379 % ||T1||/||T2|| : 2.6174 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 | | 0.645559 | | 3 2 | 1 1 | 49 | | -0.645559 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.139115 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.139115 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.139115 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.139115 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9544 Printed all single excitations greater than 0.186828 Printed all double excitations greater than 0.071380 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.3532 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.8577 % Double Excitation Contribution : 15.1423 % ||T1||/||T2|| : 2.3673 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 | | 0.636380 | | 3 2 | 1 1 | 49 | | 0.636380 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.158242 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.147853 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.147853 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.158242 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9507 Printed all single excitations greater than 0.184236 Printed all double excitations greater than 0.077826 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 103842 Converging for 2 roots. Start vector guessed from diagonal ... selected element no. 80 Start vector guessed from diagonal ... selected element no. 49 SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1648843934 4.4867325800 2 0.1837978632 5.0013942725 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.902058663661620 @@ 4 2 -112.883145193898187 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.4867 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6405 % Double Excitation Contribution (+/-): 0.5238 % / 2.8356 % ||T1||/||T2|| : 5.3635 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 | | 0.679034 | | 3 2 | 1 1 | 49 | | 0.679034 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.066823 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.061294 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.061294 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.066823 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9688 Printed all single excitations greater than 0.196612 Printed all double excitations greater than 0.036658 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.0014 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8182 % Double Excitation Contribution (+/-): 0.5706 % / 3.6112 % ||T1||/||T2|| : 4.7867 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 | | 0.676597 | | 3 2 | 1 1 | 49 | | -0.676597 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.078179 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.067138 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.067138 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.078179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9679 Printed all single excitations greater than 0.195774 Printed all double excitations greater than 0.040899 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 : -113.0669430570987259 Iter. 1: Coupled cluster CCSD energy : -112.8417840859193717 Iter. 2: Coupled cluster CCSD energy : -112.9324352881376399 Iter. 3: Coupled cluster CCSD energy : -112.9575696444615431 Iter. 4: Coupled cluster CCSD energy : -112.9544358700045024 Iter. 5: Coupled cluster CCSD energy : -112.9512450544336417 Iter. 6: Coupled cluster CCSD energy : -112.9501220044532062 Iter. 7: Coupled cluster CCSD energy : -112.9494697124408020 Iter. 8: Coupled cluster CCSD energy : -112.9493976850789210 Iter. 9: Coupled cluster CCSD energy : -112.9493820766198553 Iter. 10: Coupled cluster CCSD energy : -112.9493856582590752 Iter. 11: Coupled cluster CCSD energy : -112.9493735022982008 Iter. 12: Coupled cluster CCSD energy : -112.9493755900637382 Iter. 13: Coupled cluster CCSD energy : -112.9493738840430268 Iter. 14: Coupled cluster CCSD energy : -112.9493734764725730 Iter. 15: Coupled cluster CCSD energy : -112.9493732825080485 Iter. 16: Coupled cluster CCSD energy : -112.9493733849426889 Iter. 17: Coupled cluster CCSD energy : -112.9493733453035844 Iter. 18: Coupled cluster CCSD energy : -112.9493733447493753 CCSD energy converged to within 0.10D-07 is -112.949373344749 Final 2-norm of the CC vector function: 1.76821692D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.5099788794 Total RSTAR energy: -113.0669430571 Total CCSD energy: -112.9493733447 +--------------------------------------------+ ! 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 2 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 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1202818121 3.2730346027 2 0.2186494399 5.9497539154 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.829091532642408 @@ 1 2 -112.730723904886574 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2730 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8513 % Double Excitation Contribution : 9.1487 % ||T1||/||T2|| : 3.1513 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | -0.660697 | | 3 3 | 1 1 | 197 | | 0.660697 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.145782 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.145782 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9568 Printed all single excitations greater than 0.190632 Printed all double excitations greater than 0.060494 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 5.9498 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.7473 % Double Excitation Contribution : 9.2527 % ||T1||/||T2|| : 3.1317 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 | | -0.323738 | | 1 1 | 3 3 | 113 | | -0.260177 | | 2 2 | 1 1 | 166 | | 0.582111 | | 3 3 | 1 1 | 197 | | 0.582111 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.123639 | | 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.131662 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.123639 | | 2 3 3 2 | 1 1 1 1 | 80 49 | 56147 | -0.072655 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9505 Printed all single excitations greater than 0.190523 Printed all double excitations greater than 0.060837 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118313 Converging for 2 roots. Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 4 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 0.0745065227 2.0274256148 2 0.0989045794 2.6913305113 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.874866822070487 @@ 1 2 -112.850468765307895 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.0274 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.0961 % Double Excitation Contribution (+/-): 0.9766 % / 0.9273 % ||T1||/||T2|| : 7.1780 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.682148 | | 3 3 | 1 1 | 197 | | 0.682148 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.068920 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9672 Printed all single excitations greater than 0.198087 Printed all double excitations greater than 0.027596 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 2.6913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6056 % Double Excitation Contribution (+/-): 0.3146 % / 2.0798 % ||T1||/||T2|| : 6.3846 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.684245 | | 3 3 | 1 1 | 197 | | -0.684245 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | -0.097959 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9726 Printed all single excitations greater than 0.197591 Printed all double excitations greater than 0.030948 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 2 roots. Vector nr. 5 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 6 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 0.1611016823 4.3837997752 2 0.2970435279 8.0829655637 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.788271662403687 @@ 2 2 -112.652329816888795 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4557 % Double Excitation Contribution : 7.5443 % ||T1||/||T2|| : 3.5007 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 | | 0.937724 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.074923 | | 1 1 2 1 | 3 44 1 1 | 96 44 | 7148 | 0.062284 | | 1 1 2 1 | 5 44 1 1 | 98 44 | 7150 | 0.056422 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.128785 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.066229 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.192308 Printed all double excitations greater than 0.054934 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8997 % Double Excitation Contribution : 9.1003 % ||T1||/||T2|| : 3.1605 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 94 | | 0.769668 | | 1 2 | 2 1 | 95 | | -0.310791 | | 1 2 | 3 1 | 96 | | 0.444166 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 23 3 3 | 83 133 | 21731 | -0.084425 | | 1 1 2 1 | 28 20 1 3 | 121 130 | 21277 | -0.145206 | | 4 1 3 1 | 4 20 1 3 | 152 130 | 21308 | -0.083055 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.190683 Printed all double excitations greater than 0.060333 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 2 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 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CCSD right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1195823996 3.2540026200 2 0.2587380859 7.0406214647 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.829790945157356 @@ 2 2 -112.690635258867033 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3658 % Double Excitation Contribution (+/-): 0.2619 % / 1.3723 % ||T1||/||T2|| : 7.7584 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 | | 0.951013 | | 2 1 | 2 3 | 64 | | -0.203984 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.033887 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.030398 | | 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.051151 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.198359 Printed all double excitations greater than 0.025567 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7937 % Double Excitation Contribution (+/-): 0.2413 % / 1.9650 % ||T1||/||T2|| : 6.6577 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 94 | | 0.769359 | | 1 2 | 2 1 | 95 | | -0.316877 | | 1 2 | 3 1 | 96 | | 0.473713 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 21 23 3 3 | 83 133 | (-) 21731 | 0.041473 | | 1 1 2 1 | 28 20 1 3 | 121 130 | (-) 21277 | 0.068342 | | 4 1 3 1 | 4 20 1 3 | 152 130 | (-) 21308 | 0.044558 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.197781 Printed all double excitations greater than 0.029707 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 2 roots. Vector nr. 9 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 10 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 0.1611016823 4.3837997752 2 0.2970435279 8.0829655637 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.788271662403702 @@ 3 2 -112.652329816888781 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.3838 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 92.4557 % Double Excitation Contribution : 7.5443 % ||T1||/||T2|| : 3.5007 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 | | 0.937724 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.066229 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.128785 | | 4 1 2 1 | 3 44 1 1 | 96 44 | 7148 | 0.062284 | | 4 1 2 1 | 5 44 1 1 | 98 44 | 7150 | 0.056422 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | -0.074923 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9555 Printed all single excitations greater than 0.192308 Printed all double excitations greater than 0.054934 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.0830 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 90.8997 % Double Excitation Contribution : 9.1003 % ||T1||/||T2|| : 3.1605 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 110 | | 0.769668 | | 1 3 | 2 1 | 111 | | -0.310791 | | 1 3 | 3 1 | 112 | | 0.444166 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 43 1 3 | 12 153 | 24940 | -0.145206 | | 1 1 3 1 | 36 42 1 3 | 145 152 | 24909 | -0.083055 | | 1 1 3 1 | 29 45 1 3 | 138 155 | 25394 | -0.084425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9599 Printed all single excitations greater than 0.190683 Printed all double excitations greater than 0.060333 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 2 roots. Vector nr. 11 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 12 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 0.1195823996 3.2540026200 2 0.2587380859 7.0406214647 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.829790945157370 @@ 3 2 -112.690635258867019 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2540 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.3658 % Double Excitation Contribution (+/-): 0.2619 % / 1.3723 % ||T1||/||T2|| : 7.7584 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 | | 0.951013 | | 3 1 | 2 3 | 64 | | -0.203984 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.051151 | | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.033887 | | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.030398 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9751 Printed all single excitations greater than 0.198359 Printed all double excitations greater than 0.025567 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.0406 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.7937 % Double Excitation Contribution (+/-): 0.2413 % / 1.9650 % ||T1||/||T2|| : 6.6577 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 110 | | 0.769359 | | 1 3 | 2 1 | 111 | | -0.316877 | | 1 3 | 3 1 | 112 | | 0.473713 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 12 43 1 3 | 12 153 | (-) 24940 | 0.068342 | | 1 1 3 1 | 36 42 1 3 | 145 152 | (-) 24909 | 0.044558 | | 1 1 3 1 | 29 45 1 3 | 138 155 | (-) 25394 | 0.041473 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9618 Printed all single excitations greater than 0.197781 Printed all double excitations greater than 0.029707 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 51976 Converging for 2 roots. Vector nr. 13 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 14 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 0.1176020985 3.2001158865 2 0.1202828382 3.2730625245 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.831771246239228 @@ 4 2 -112.829090506536915 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.2001 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.9328 % Double Excitation Contribution : 10.0672 % ||T1||/||T2|| : 2.9889 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 | | 0.657434 | | 3 2 | 1 1 | 49 | | -0.657434 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.120613 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.120613 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.120613 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.120613 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9605 Printed all single excitations greater than 0.189666 Printed all double excitations greater than 0.063458 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.2731 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 86.9692 % Double Excitation Contribution : 13.0308 % ||T1||/||T2|| : 2.5834 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 | | 0.646425 | | 3 2 | 1 1 | 49 | | 0.646425 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.149387 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.135878 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.135878 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.149387 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9578 Printed all single excitations greater than 0.186515 Printed all double excitations greater than 0.072196 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 103842 Converging for 2 roots. Vector nr. 15 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC2 RE vector Vector nr. 16 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 0.0989045794 2.6913305113 2 0.1122768344 3.0552080792 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.850468765307895 @@ 4 2 -112.837096510334177 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6913 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6056 % Double Excitation Contribution (+/-): 0.3146 % / 2.0798 % ||T1||/||T2|| : 6.3846 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 | | 0.684245 | | 3 2 | 1 1 | 49 | | 0.684245 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.054811 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.043149 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.043149 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.054811 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9727 Printed all single excitations greater than 0.197591 Printed all double excitations greater than 0.030948 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.0552 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.8460 % Double Excitation Contribution (+/-): 0.2880 % / 2.8661 % ||T1||/||T2|| : 5.5412 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 | | 0.682383 | | 3 2 | 1 1 | 49 | | -0.682383 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.070388 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.051355 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.051355 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.070388 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9729 Printed all single excitations greater than 0.196821 Printed all double excitations greater than 0.035519 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 : -112.9493733447493753 Iter. 1: Coupled cluster CC3 energy : -113.0236161111263158 Iter. 2: Coupled cluster CC3 energy : -113.0144269954397771 Iter. 3: Coupled cluster CC3 energy : -113.0242875771660636 Iter. 4: Coupled cluster CC3 energy : -113.0300327812750680 Iter. 5: Coupled cluster CC3 energy : -113.0296371394348682 Iter. 6: Coupled cluster CC3 energy : -113.0298689392603961 Iter. 7: Coupled cluster CC3 energy : -113.0299569696261131 Iter. 8: Coupled cluster CC3 energy : -113.0299719348309964 Iter. 9: Coupled cluster CC3 energy : -113.0299703617550051 Iter. 10: Coupled cluster CC3 energy : -113.0299709037518596 Iter. 11: Coupled cluster CC3 energy : -113.0299718717304387 Iter. 12: Coupled cluster CC3 energy : -113.0299740359409242 Iter. 13: Coupled cluster CC3 energy : -113.0299745041091199 Iter. 14: Coupled cluster CC3 energy : -113.0299749498900894 Iter. 15: Coupled cluster CC3 energy : -113.0299749956190709 Iter. 16: Coupled cluster CC3 energy : -113.0299749946436094 CC3 energy converged to within 0.10D-07 is -113.029974994644 Final 2-norm of the CC vector function: 1.56904693D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.5099788794 Total RSTAR energy: -112.9493733447 Total CC3 energy: -113.0299749946 +--------------------------------------------+ ! 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 2 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 SYMMETRY CLASS NR. 1 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.218649 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1529755130 4.1626754579 2 0.2338334630 6.3629322038 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.876999481682844 @@ 1 2 -112.796141531606992 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1627 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.2470 % Double Excitation Contribution : 15.7530 % ||T1||/||T2|| : 2.3126 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | -0.635952 | | 3 3 | 1 1 | 197 | | 0.635952 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.210664 | | 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | -0.100843 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.210664 | | 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | 0.100843 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.183572 Printed all double excitations greater than 0.079380 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3629 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 63.2857 % Double Excitation Contribution : 36.7143 % ||T1||/||T2|| : 1.3129 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 | | -0.341752 | | 1 1 | 2 3 | 112 | | 0.165097 | | 1 1 | 3 3 | 113 | | -0.258356 | | 2 2 | 1 1 | 166 | | 0.433641 | | 3 3 | 1 1 | 197 | | 0.433641 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.247686 | | 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.124794 | | 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.372505 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.247686 | | 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | 0.124794 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9378 Printed all single excitations greater than 0.159105 Printed all double excitations greater than 0.121185 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= 0.233833 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152670 4.154350 2 0.234349 6.376972 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= 0.234349 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.152663 4.154179 2 0.234365 6.377398 Converged root to diff. -0.000016 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.795609916005418 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1542 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.0499 % Double Excitation Contribution : 15.9501 % ||T1||/||T2|| : 2.2956 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | -0.635167 | | 3 3 | 1 1 | 197 | | 0.635167 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.212471 | | 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | -0.101733 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.212471 | | 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | 0.101733 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9581 Printed all single excitations greater than 0.183357 Printed all double excitations greater than 0.079875 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 6.3774 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 60.9578 % Double Excitation Contribution : 39.0422 % ||T1||/||T2|| : 1.2495 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 | | -0.341080 | | 1 1 | 2 3 | 112 | | 0.165267 | | 1 1 | 3 3 | 113 | | -0.256995 | | 2 2 | 1 1 | 166 | | 0.420179 | | 3 3 | 1 1 | 197 | | 0.420179 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.253474 | | 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.128350 | | 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.391915 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.253474 | | 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | 0.128350 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9369 Printed all single excitations greater than 0.156151 Printed all double excitations greater than 0.124967 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.152663 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154173 4.195274 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.154173 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.154148 4.194572 Converged root to diff. 0.000026 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.875827300493853 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1946 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 84.9947 % Double Excitation Contribution : 15.0053 % ||T1||/||T2|| : 2.3800 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | -0.638910 | | 3 3 | 1 1 | 197 | | 0.638910 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | 0.203666 | | 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | -0.097369 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.203666 | | 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | 0.097369 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9583 Printed all single excitations greater than 0.184385 Printed all double excitations greater than 0.077473 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118313 Converging for 2 roots. Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 4 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= 0.098905 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1145177243 3.1161857952 2 0.1371778057 3.7327979761 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.915457270327835 @@ 1 2 -112.892797188940051 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1162 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7710 % Double Excitation Contribution (+/-): 2.1484 % / 1.0807 % ||T1||/||T2|| : 5.4744 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.677037 | | 3 3 | 1 1 | 197 | | 0.677037 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.116312 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.196744 Printed all double excitations greater than 0.035939 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.7328 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6893 % Double Excitation Contribution (+/-): 0.3194 % / 3.9912 % ||T1||/||T2|| : 4.7115 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.677408 | | 3 3 | 1 1 | 197 | | -0.677408 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | -0.154044 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.195642 Printed all double excitations greater than 0.041524 Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.137178 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.114635 3.119369 2 0.136999 3.727935 Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 4 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.136999 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.114632 3.119300 2 0.136997 3.727879 Converged root to diff. 0.000002 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 2 -112.892977963515335 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1193 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.6348 % Double Excitation Contribution (+/-): 2.2837 % / 1.0815 % ||T1||/||T2|| : 5.3587 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.676510 | | 3 3 | 1 1 | 197 | | 0.676510 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.121076 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9644 Printed all single excitations greater than 0.196606 Printed all double excitations greater than 0.036689 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 3.7279 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5170 % Double Excitation Contribution (+/-): 0.3201 % / 4.1629 % ||T1||/||T2|| : 4.6159 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.676736 | | 3 3 | 1 1 | 197 | | -0.676736 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (-) 19472 | -0.158685 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.195466 Printed all double excitations greater than 0.042346 Vector nr. 3 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.114632 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.114570 3.117601 Converged root to diff. 0.000062 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.915405271992469 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.1176 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7176 % Double Excitation Contribution (+/-): 2.2016 % / 1.0808 % ||T1||/||T2|| : 5.4282 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 2 2 | 1 1 | 166 | | 0.676833 | | 3 3 | 1 1 | 197 | | 0.676833 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.118213 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9645 Printed all single excitations greater than 0.196690 Printed all double excitations greater than 0.036235 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 2 roots. Vector nr. 5 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 6 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= 0.297044 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1802851237 4.9058077683 2 0.3196724641 8.6987302408 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.849689870944445 @@ 2 2 -112.710302530588180 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8463 % Double Excitation Contribution : 11.1537 % ||T1||/||T2|| : 2.8223 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 | | 0.923801 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.087967 | | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.081326 | | 1 1 2 1 | 3 44 1 1 | 96 44 | 7148 | 0.070249 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.158043 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.108185 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.188517 Printed all double excitations greater than 0.066794 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 64.7573 % Double Excitation Contribution : 35.2427 % ||T1||/||T2|| : 1.3555 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 94 | | 0.606112 | | 1 2 | 2 1 | 95 | | -0.221046 | | 1 2 | 3 1 | 96 | | 0.332817 | | 2 1 | 1 2 | 32 | | 0.318807 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.194729 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.364742 | | 1 1 2 1 | 28 20 1 3 | 121 130 | 21277 | -0.145378 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.172730 | | 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | 0.195118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9427 Printed all single excitations greater than 0.160944 Printed all double excitations greater than 0.118731 Vector nr. 5 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 6 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.319672 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180102 4.900819 2 0.319061 8.682096 Vector nr. 5 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 6 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.319061 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180111 4.901079 2 0.319088 8.682839 Converged root to diff. -0.000027 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.710886540713403 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6465 % Double Excitation Contribution : 11.3535 % ||T1||/||T2|| : 2.7943 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 | | 0.922758 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.089072 | | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.083862 | | 1 1 2 1 | 3 44 1 1 | 96 44 | 7148 | 0.070355 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.160499 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.109251 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.188305 Printed all double excitations greater than 0.067390 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 61.1076 % Double Excitation Contribution : 38.8924 % ||T1||/||T2|| : 1.2535 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 94 | | 0.578913 | | 1 2 | 2 1 | 95 | | -0.209361 | | 1 2 | 3 1 | 96 | | 0.316810 | | 2 1 | 1 2 | 32 | | 0.335408 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.213555 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | 0.391903 | | 1 1 2 1 | 28 20 1 3 | 121 130 | 21277 | -0.140847 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.177301 | | 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | 0.209219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9413 Printed all single excitations greater than 0.156343 Printed all double excitations greater than 0.124728 Vector nr. 5 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.180111 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181325 4.934093 Vector nr. 5 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.181325 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181309 4.933676 Converged root to diff. 0.000015 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.848665746592786 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6450 % Double Excitation Contribution : 10.3550 % ||T1||/||T2|| : 2.9423 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 | | 0.927918 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.083215 | | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.071179 | | 1 1 2 1 | 3 44 1 1 | 96 44 | 7148 | 0.069742 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.148044 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | 0.103425 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.189362 Printed all double excitations greater than 0.064358 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 2 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 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.258738 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1372223217 3.7340093181 2 0.2777689690 7.5584781379 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.892752672940006 @@ 2 2 -112.752206025611741 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2479 % Double Excitation Contribution (+/-): 0.4753 % / 2.2768 % ||T1||/||T2|| : 5.9444 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 | | 0.227909 | | 2 1 | 1 3 | 63 | | 0.937075 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.046286 | | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.064012 | | 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.062433 | | 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | -0.044872 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.037787 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.197229 Printed all double excitations greater than 0.033179 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.6123 % Double Excitation Contribution (+/-): 4.1491 % / 17.2386 % ||T1||/||T2|| : 1.9172 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 94 | | 0.371711 | | 1 2 | 3 1 | 96 | | 0.230803 | | 2 1 | 1 2 | 32 | | -0.679184 | | 2 1 | 1 3 | 63 | | 0.267399 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | -0.178690 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.230900 | | 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | 0.151300 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | 0.234593 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9420 Printed all single excitations greater than 0.177327 Printed all double excitations greater than 0.092494 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= 0.277769 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136986 3.727568 2 0.276938 7.535876 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= 0.276938 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136994 3.727792 2 0.276973 7.536818 Converged root to diff. -0.000035 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 2 -112.753002010344503 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2176 % Double Excitation Contribution (+/-): 0.4802 % / 2.3022 % ||T1||/||T2|| : 5.9110 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 | | 0.228778 | | 2 1 | 1 3 | 63 | | 0.936761 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.046688 | | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.064466 | | 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.063077 | | 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | -0.045108 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.038150 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.197198 Printed all double excitations greater than 0.033361 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.5471 % Double Excitation Contribution (+/-): 4.4806 % / 17.9723 % ||T1||/||T2|| : 1.8584 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 2 | 1 1 | 94 | | 0.351973 | | 1 2 | 3 1 | 96 | | 0.218969 | | 2 1 | 1 2 | 32 | | -0.683458 | | 2 1 | 1 3 | 63 | | 0.277123 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | -0.186528 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.238461 | | 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | 0.153439 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | 0.239217 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9424 Printed all single excitations greater than 0.176122 Printed all double excitations greater than 0.094769 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.136994 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138658 3.773079 Vector nr. 7 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.138658 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138648 3.772809 Converged root to diff. 0.000010 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.891326813944417 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4186 % Double Excitation Contribution (+/-): 0.4485 % / 2.1330 % ||T1||/||T2|| : 6.1431 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 | | 0.222792 | | 2 1 | 1 3 | 63 | | 0.938884 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | 0.044013 | | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | -0.061376 | | 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.058681 | | 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | -0.043428 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.035595 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.197402 Printed all double excitations greater than 0.032134 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 2 roots. Vector nr. 9 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 10 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= 0.297044 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1802851237 4.9058077683 2 0.3196724641 8.6987302408 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.849689870944459 @@ 3 2 -112.710302530588166 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9058 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.8463 % Double Excitation Contribution : 11.1537 % ||T1||/||T2|| : 2.8223 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 | | 0.923801 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.108185 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.158043 | | 4 1 2 1 | 3 44 1 1 | 96 44 | 7148 | 0.070249 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.087967 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | -0.081326 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9536 Printed all single excitations greater than 0.188517 Printed all double excitations greater than 0.066794 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6987 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 64.7573 % Double Excitation Contribution : 35.2427 % ||T1||/||T2|| : 1.3555 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 110 | | 0.606112 | | 1 3 | 2 1 | 111 | | -0.221046 | | 1 3 | 3 1 | 112 | | 0.332817 | | 3 1 | 1 2 | 32 | | 0.318807 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.172730 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.364742 | | 3 1 1 1 | 12 43 1 3 | 12 153 | 24940 | -0.145378 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.194729 | | 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | 0.195118 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9427 Printed all single excitations greater than 0.160944 Printed all double excitations greater than 0.118731 Vector nr. 9 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 10 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.319672 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180102 4.900819 2 0.319061 8.682096 Vector nr. 9 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 10 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.319061 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.180111 4.901079 2 0.319088 8.682839 Converged root to diff. -0.000027 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.710886540713403 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9011 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.6465 % Double Excitation Contribution : 11.3535 % ||T1||/||T2|| : 2.7943 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 | | 0.922758 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.109251 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.160499 | | 4 1 2 1 | 3 44 1 1 | 96 44 | 7148 | 0.070355 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.089072 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | -0.083862 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9535 Printed all single excitations greater than 0.188305 Printed all double excitations greater than 0.067390 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 8.6828 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 61.1076 % Double Excitation Contribution : 38.8924 % ||T1||/||T2|| : 1.2535 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 110 | | 0.578913 | | 1 3 | 2 1 | 111 | | -0.209361 | | 1 3 | 3 1 | 112 | | 0.316810 | | 3 1 | 1 2 | 32 | | 0.335408 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.177301 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | 0.391903 | | 3 1 1 1 | 12 43 1 3 | 12 153 | 24940 | -0.140847 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | 0.213555 | | 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | 0.209219 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9413 Printed all single excitations greater than 0.156343 Printed all double excitations greater than 0.124728 Vector nr. 9 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.180111 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181325 4.934093 Vector nr. 9 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.181325 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.181309 4.933676 Converged root to diff. 0.000015 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.848665746592786 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9337 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.6450 % Double Excitation Contribution : 10.3550 % ||T1||/||T2|| : 2.9423 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 | | 0.927918 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | 0.103425 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.148044 | | 4 1 2 1 | 3 44 1 1 | 96 44 | 7148 | 0.069742 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | 0.083215 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | -0.071179 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.189362 Printed all double excitations greater than 0.064358 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 2 roots. Vector nr. 11 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 12 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= 0.258738 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1372223217 3.7340093181 2 0.2777689690 7.5584781379 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.892752672940006 @@ 3 2 -112.752206025611741 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7340 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2479 % Double Excitation Contribution (+/-): 0.4753 % / 2.2768 % ||T1||/||T2|| : 5.9444 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 | | 0.227909 | | 3 1 | 1 3 | 63 | | 0.937075 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.062433 | | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.064012 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.037787 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.046286 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | -0.044872 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.197229 Printed all double excitations greater than 0.033179 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5585 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.6123 % Double Excitation Contribution (+/-): 4.1491 % / 17.2386 % ||T1||/||T2|| : 1.9172 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 110 | | 0.371711 | | 1 3 | 3 1 | 112 | | 0.230803 | | 3 1 | 1 2 | 32 | | -0.679184 | | 3 1 | 1 3 | 63 | | 0.267399 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.230900 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | 0.178690 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | 0.234593 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | 0.151300 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9420 Printed all single excitations greater than 0.177327 Printed all double excitations greater than 0.092494 Vector nr. 11 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 12 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.277769 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136986 3.727568 2 0.276938 7.535876 Vector nr. 11 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 12 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.276938 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136994 3.727792 2 0.276973 7.536818 Converged root to diff. -0.000035 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 2 -112.753002010344503 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7278 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.2176 % Double Excitation Contribution (+/-): 0.4802 % / 2.3022 % ||T1||/||T2|| : 5.9110 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 | | 0.228778 | | 3 1 | 1 3 | 63 | | 0.936761 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.063077 | | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.064466 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.038150 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.046688 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | -0.045108 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9714 Printed all single excitations greater than 0.197198 Printed all double excitations greater than 0.033361 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 7.5368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.5471 % Double Excitation Contribution (+/-): 4.4806 % / 17.9723 % ||T1||/||T2|| : 1.8584 Norm of Total Amplitude Vector : 1.0000 +=============================================================================+ | symmetry| orbital index | Excitation Numbers | Amplitude | | Index | a b i j | NAI NBJ | NAIBJ | | +=============================================================================+ | 1 3 | 1 1 | 110 | | 0.351973 | | 1 3 | 3 1 | 112 | | 0.218969 | | 3 1 | 1 2 | 32 | | -0.683458 | | 3 1 | 1 3 | 63 | | 0.277123 | +-----------------------------------------------------------------------------+ | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.238461 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | 0.186528 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | 0.239217 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | 0.153439 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9424 Printed all single excitations greater than 0.176122 Printed all double excitations greater than 0.094769 Vector nr. 11 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.136994 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138658 3.773079 Vector nr. 11 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.138658 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.138648 3.772809 Converged root to diff. 0.000010 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.891326813944417 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7728 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.4186 % Double Excitation Contribution (+/-): 0.4485 % / 2.1330 % ||T1||/||T2|| : 6.1431 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 | | 0.222792 | | 3 1 | 1 3 | 63 | | 0.938884 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.058681 | | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | -0.061376 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.035595 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | -0.044013 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | -0.043428 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9713 Printed all single excitations greater than 0.197402 Printed all double excitations greater than 0.032134 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 51976 Converging for 2 roots. Vector nr. 13 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 14 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 1 CC3 excitation energies with Omega= 0.120283 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1521402613 4.1399471040 2 0.1547182401 4.2100974744 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.877834733345935 @@ 4 2 -112.875256754587909 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1399 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.9439 % Double Excitation Contribution : 18.0561 % ||T1||/||T2|| : 2.1303 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 | | 0.627394 | | 3 2 | 1 1 | 49 | | -0.627394 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.175474 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.175474 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.175474 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.175474 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9542 Printed all single excitations greater than 0.181046 Printed all double excitations greater than 0.084985 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.2101 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.8067 % Double Excitation Contribution : 21.1933 % ||T1||/||T2|| : 1.9283 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 | | 0.615276 | | 3 2 | 1 1 | 49 | | 0.615276 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.199072 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.186170 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.186170 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.199072 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9517 Printed all single excitations greater than 0.177546 Printed all double excitations greater than 0.092072 Vector nr. 13 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.154718 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.151726 4.128680 2 0.154140 4.194354 Vector nr. 13 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 14 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.154140 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.151739 4.129027 2 0.154154 4.194754 Converged root to diff. -0.000015 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.875820622885314 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1290 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.4107 % Double Excitation Contribution : 18.5893 % ||T1||/||T2|| : 2.0927 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 | | 0.625288 | | 3 2 | 1 1 | 49 | | -0.625288 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.178801 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.178801 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.178801 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.178801 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.180456 Printed all double excitations greater than 0.086231 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.1948 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 78.2930 % Double Excitation Contribution : 21.7070 % ||T1||/||T2|| : 1.8992 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 | | 0.613201 | | 3 2 | 1 1 | 49 | | 0.613201 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.201937 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.189162 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.189162 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.201937 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9514 Printed all single excitations greater than 0.176967 Printed all double excitations greater than 0.093182 Vector nr. 13 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.151739 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.151770 4.129861 Converged root to diff. -0.000031 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.878205401533492 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.1299 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.4563 % Double Excitation Contribution : 18.5437 % ||T1||/||T2|| : 2.0959 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 | | 0.625468 | | 3 2 | 1 1 | 49 | | -0.625468 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | 0.178529 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | -0.178529 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | 0.178529 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | -0.178529 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9539 Printed all single excitations greater than 0.180506 Printed all double excitations greater than 0.086125 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 103842 Converging for 2 roots. Vector nr. 15 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector Vector nr. 16 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CCSD RE vector SYMMETRY CLASS NR. 4 MULTIPLICITY 3 CC3 excitation energies with Omega= 0.112277 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1371176988 3.7311623848 2 0.1474943141 4.0135244496 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.892857295815318 @@ 4 2 -112.882480680549051 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7312 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.6317 % Double Excitation Contribution (+/-): 0.3196 % / 4.0487 % ||T1||/||T2|| : 4.6789 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 | | 0.677185 | | 3 2 | 1 1 | 49 | | 0.677185 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.087310 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.068301 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.068301 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.087310 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9704 Printed all single excitations greater than 0.195583 Printed all double excitations greater than 0.041801 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.0135 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5117 % Double Excitation Contribution (+/-): 0.3076 % / 5.1807 % ||T1||/||T2|| : 4.1498 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 | | 0.674004 | | 3 2 | 1 1 | 49 | | -0.674004 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.102243 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.077216 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.077216 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.102243 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.194434 Printed all double excitations greater than 0.046854 Vector nr. 15 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 16 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.147494 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136954 3.726697 2 0.147080 4.002254 Vector nr. 15 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector Vector nr. 16 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.147080 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.136949 3.726564 2 0.147076 4.002140 Converged root to diff. 0.000004 for root 2 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 2 -112.882899051119026 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7266 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4664 % Double Excitation Contribution (+/-): 0.3202 % / 4.2135 % ||T1||/||T2|| : 4.5888 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 | | 0.676540 | | 3 2 | 1 1 | 49 | | 0.676540 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.089532 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.070499 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.070499 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.089532 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9702 Printed all single excitations greater than 0.195414 Printed all double excitations greater than 0.042585 Analysis of the Coupled Cluster Excitation Vector Number : 2 ------------------------------------------------------------- Excitation Energy : 4.0021 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.3300 % Double Excitation Contribution (+/-): 0.3092 % / 5.3608 % ||T1||/||T2|| : 4.0788 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 | | 0.673289 | | 3 2 | 1 1 | 49 | | -0.673289 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | -0.104333 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.079343 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | -0.079343 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.104333 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9701 Printed all single excitations greater than 0.194247 Printed all double excitations greater than 0.047623 Vector nr. 15 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.136949 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.137010 3.728238 Converged root to diff. -0.000062 for root 1 in 2 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.892964761866679 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.7282 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.5179 % Double Excitation Contribution (+/-): 0.3196 % / 4.1624 % ||T1||/||T2|| : 4.6164 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 | | 0.676741 | | 3 2 | 1 1 | 49 | | 0.676741 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.088824 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.069869 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.069869 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.088824 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9703 Printed all single excitations greater than 0.195467 Printed all double excitations greater than 0.042342 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -112.5099788794 Total MP2 energy: -112.9692438717 Total CC2 energy: -113.0669430571 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1967243 | 5.35314 | 43175.990 | 89.34 | | ^1A1 | 2 | 0.2041373 | 5.55486 | 44802.956 | 82.09 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1394985 | 3.79595 | 30616.380 | 97.23 | | ^3A1 | 2 | 0.1648844 | 4.48673 | 36187.941 | 96.64 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2112103 | 5.74732 | 46355.300 | 90.61 | | ^1B1 | 2 | 0.3711615 | 10.09982 | 81460.534 | 91.14 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1714561 | 4.66556 | 37630.257 | 97.69 | | ^3B1 | 2 | 0.3283214 | 8.93408 | 72058.224 | 96.88 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2112103 | 5.74732 | 46355.300 | 90.61 | | ^1B2 | 2 | 0.3711615 | 10.09982 | 81460.534 | 91.14 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1714561 | 4.66556 | 37630.257 | 97.69 | | ^3B2 | 2 | 0.3283214 | 8.93408 | 72058.224 | 96.88 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.1853577 | 5.04384 | 40681.313 | 87.26 | | ^1A2 | 2 | 0.1967254 | 5.35317 | 43176.234 | 84.86 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.1648844 | 4.48673 | 36187.941 | 96.64 | | ^3A2 | 2 | 0.1837979 | 5.00139 | 40338.968 | 95.82 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.8702187720 2 ^1A1 -112.8628057651 1 ^3A1 -112.9274445634 2 ^3A1 -112.9020586637 1 ^1B1 -112.8557327662 2 ^1B1 -112.6957815512 1 ^3B1 -112.8954869896 2 ^3B1 -112.7386216281 1 ^1B2 -112.8557327662 2 ^1B2 -112.6957815512 1 ^3B2 -112.8954869896 2 ^3B2 -112.7386216281 1 ^1A2 -112.8815853560 2 ^1A2 -112.8702176574 1 ^3A2 -112.9020586637 2 ^3A2 -112.8831451939 Total SCF energy: -112.5099788794 Total RSTAR energy: -113.0669430571 Total CCSD energy: -112.9493733447 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1202818 | 3.27303 | 26398.806 | 90.85 | | ^1A1 | 2 | 0.2186494 | 5.94975 | 47988.005 | 90.75 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0745065 | 2.02743 | 16352.291 | 98.10 | | ^3A1 | 2 | 0.0989046 | 2.69133 | 21707.046 | 97.61 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1611017 | 4.38380 | 35357.732 | 92.46 | | ^1B1 | 2 | 0.2970435 | 8.08297 | 65193.518 | 90.90 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1195824 | 3.25400 | 26245.303 | 98.37 | | ^3B1 | 2 | 0.2587381 | 7.04062 | 56786.445 | 97.79 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1611017 | 4.38380 | 35357.732 | 92.46 | | ^1B2 | 2 | 0.2970435 | 8.08297 | 65193.518 | 90.90 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1195824 | 3.25400 | 26245.303 | 98.37 | | ^3B2 | 2 | 0.2587381 | 7.04062 | 56786.445 | 97.79 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.1176021 | 3.20012 | 25810.677 | 89.93 | | ^1A2 | 2 | 0.1202828 | 3.27306 | 26399.031 | 86.97 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.0989046 | 2.69133 | 21707.046 | 97.61 | | ^3A2 | 2 | 0.1122768 | 3.05521 | 24641.917 | 96.85 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.8290915326 2 ^1A1 -112.7307239049 1 ^3A1 -112.8748668221 2 ^3A1 -112.8504687653 1 ^1B1 -112.7882716624 2 ^1B1 -112.6523298169 1 ^3B1 -112.8297909452 2 ^3B1 -112.6906352589 1 ^1B2 -112.7882716624 2 ^1B2 -112.6523298169 1 ^3B2 -112.8297909452 2 ^3B2 -112.6906352589 1 ^1A2 -112.8317712462 2 ^1A2 -112.8290905065 1 ^3A2 -112.8504687653 2 ^3A2 -112.8370965103 Total SCF energy: -112.5099788794 Total RSTAR energy: -112.9493733447 Total CC3 energy: -113.0299749946 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1541477 | 4.19457 | 33831.508 | 84.99 | | ^1A1 | 2 | 0.2343651 | 6.37740 | 51437.189 | 60.96 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1145697 | 3.11760 | 25145.147 | 96.72 | | ^3A1 | 2 | 0.1369970 | 3.72788 | 30067.373 | 95.52 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1813092 | 4.93368 | 39792.780 | 89.65 | | ^1B1 | 2 | 0.3190885 | 8.68284 | 70031.820 | 61.11 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1386482 | 3.77281 | 30429.758 | 97.42 | | ^3B1 | 2 | 0.2769730 | 7.53682 | 60788.543 | 77.55 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1813092 | 4.93368 | 39792.780 | 89.65 | | ^1B2 | 2 | 0.3190885 | 8.68284 | 70031.820 | 61.11 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1386482 | 3.77281 | 30429.758 | 97.42 | | ^3B2 | 2 | 0.2769730 | 7.53682 | 60788.543 | 77.55 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.1517696 | 4.12986 | 33309.575 | 81.46 | | ^1A2 | 2 | 0.1541544 | 4.19475 | 33832.974 | 78.29 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.1370102 | 3.72824 | 30070.270 | 95.52 | | ^3A2 | 2 | 0.1470759 | 4.00214 | 32279.438 | 94.33 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.8758273005 2 ^1A1 -112.7956099160 1 ^3A1 -112.9154052720 2 ^3A1 -112.8929779635 1 ^1B1 -112.8486657466 2 ^1B1 -112.7108865407 1 ^3B1 -112.8913268139 2 ^3B1 -112.7530020103 1 ^1B2 -112.8486657466 2 ^1B2 -112.7108865407 1 ^3B2 -112.8913268139 2 ^3B2 -112.7530020103 1 ^1A2 -112.8782054015 2 ^1A2 -112.8758206229 1 ^3A2 -112.8929647619 2 ^3A2 -112.8828990511 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 34502.829 8664.232 Date and time (Linux) : Sat Jan 25 15:57:15 2020 Host name : nazare021.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 9 hours 35 minutes 10 seconds Total wall time used in DALTON: 2 hours 24 minutes 26 seconds Date and time (Linux) : Sat Jan 25 15:57:15 2020 Host name : nazare021.cluster