************************************************************************ *************** 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 18:01:02 2020 Host name : nazare054.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 1 1 1 1 1 1 1 1 **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 3.300 ******************************************************************* *********** 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 1.41454261 Isotope 1 6 : 0.00000000 0.00000000 -1.88545739 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 -1.8854573947 O : 4 x 0.0000000000 5 y 0.0000000000 6 z 1.4145426053 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 : 1.746285 0.000000 Max interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr) between atoms 2 and 1, "O " and "C ". Min YX interatomic separation is 1.7463 Angstrom ( 3.3000 Bohr) Bond distances (Angstrom): -------------------------- atom 1 atom 2 distance ------ ------ -------- bond distance: O C 1.746285 Principal moments of inertia (u*A**2) and principal axes -------------------------------------------------------- IA 0.000000 0.000000 0.000000 1.000000 IB 20.908081 0.000000 1.000000 0.000000 IC 20.908081 1.000000 0.000000 0.000000 Rotational constants -------------------- @ The molecule is linear. B = 24171.47 MHz ( 0.806273 cm-1) @ Nuclear repulsion energy : 14.545454545455 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 0.00359647 0.00914133 0.03049218 Time used in DERHAM is 0.12 seconds Threshold for neglecting two-electron integrals: 1.00D-12 HERMIT - Number of two-electron integrals written: 11673104 ( 24.0% ) HERMIT - Megabytes written: 133.668 Time used in TWOINT is 4.30 seconds Total CPU time used in HERMIT: 4.59 seconds Total wall time used in HERMIT: 1.16 seconds .----------------------------------. | End of Integral Section (HERMIT) | `----------------------------------' .--------------------------------------------. | Starting in Wave Function Section (SIRIUS) | `--------------------------------------------' NCCEXCI for singlet: 1 1 1 1 NCCEXCI for triplet: 1 1 1 1 *** 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 -20.681446 -11.339105 -1.351310 -0.799255 -0.539995 -0.293788 Huckel EWMO eigenvalues for symmetry : 2 -0.641560 -0.381540 Huckel EWMO eigenvalues for symmetry : 3 -0.641560 -0.381540 ********************************************************************** *SIRIUS* a direct, restricted step, second order MCSCF program * ********************************************************************** Date and time (Linux) : Sat Jan 25 18:01:03 2020 Host name : nazare054.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 1.18 seconds WALL time used in FORMSUP is 0.60 seconds @ 1 -112.141295897 2.37D+00 -1.12D+02 5 1 1 0 Virial theorem: -V/T = 1.991209 @ MULPOP C 1.15; O -1.15; 1 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 2 -111.821082604 3.52D+00 3.20D-01 5 1 1 0 Virial theorem: -V/T = 2.026516 @ MULPOP C -0.74; O 0.74; 2 Level shift: doubly occupied orbital energies shifted by -2.00D-01 ----------------------------------------------------------------------------- @ 3 -112.417069186 6.04D-01 -5.96D-01 5 1 1 0 Virial theorem: -V/T = 2.012969 @ MULPOP C 0.21; O -0.21; 3 Level shift: doubly occupied orbital energies shifted by -5.00D-02 ----------------------------------------------------------------------------- @ 4 -112.443023306 1.09D-01 -2.60D-02 5 1 1 0 Virial theorem: -V/T = 2.008487 @ MULPOP C 0.45; O -0.45; 4 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 5 -112.446527713 9.74D-02 -3.50D-03 5 1 1 0 Virial theorem: -V/T = 2.008368 @ MULPOP C 0.46; O -0.46; 5 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 6 -112.452097547 5.22D-02 -5.57D-03 5 1 1 0 Virial theorem: -V/T = 2.008249 @ MULPOP C 0.45; O -0.45; 6 Level shift: doubly occupied orbital energies shifted by -1.25D-02 ----------------------------------------------------------------------------- @ 7 -112.454298122 1.68D-02 -2.20D-03 5 1 1 0 Virial theorem: -V/T = 2.007597 @ MULPOP C 0.45; O -0.45; ----------------------------------------------------------------------------- @ 8 -112.454531086 7.85D-03 -2.33D-04 5 1 1 0 Virial theorem: -V/T = 2.007343 @ MULPOP C 0.45; O -0.45; ----------------------------------------------------------------------------- @ 9 -112.454532228 5.45D-03 -1.14D-06 5 1 1 0 Virial theorem: -V/T = 2.007336 @ MULPOP C 0.45; O -0.45; ----------------------------------------------------------------------------- @ 10 -112.454536350 1.15D-03 -4.12D-06 5 1 1 0 Virial theorem: -V/T = 2.007308 @ MULPOP C 0.45; O -0.45; ----------------------------------------------------------------------------- @ 11 -112.454536492 3.44D-04 -1.42D-07 5 1 1 0 Virial theorem: -V/T = 2.007310 @ MULPOP C 0.45; O -0.45; ----------------------------------------------------------------------------- @ 12 -112.454536508 3.82D-05 -1.61D-08 5 1 1 0 Virial theorem: -V/T = 2.007311 @ MULPOP C 0.45; O -0.45; ----------------------------------------------------------------------------- @ 13 -112.454536509 3.43D-06 -2.16D-10 5 1 1 0 Virial theorem: -V/T = 2.007311 @ MULPOP C 0.45; O -0.45; ----------------------------------------------------------------------------- @ 14 -112.454536509 3.99D-07 -2.16D-12 5 1 1 0 @ *** DIIS converged in 14 iterations ! @ Converged SCF energy, gradient: -112.454536508519 3.99D-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 -20.62455974 -11.53388580 -1.22996536 -0.81188981 -0.49304738 0.13855742 0.18051769 0.29065568 0.48016498 0.53955767 0.70879700 0.77825583 0.84303422 1.14513785 1.27887674 1.57302040 1.67268766 1.86435765 1.91213750 1.93004846 2.03563491 2.21705861 2.40243463 3.22053615 3.50643440 2 B1 -0.47733258 -0.02150692 0.27321461 0.56021836 0.66657638 0.94786984 1.44954863 1.72969191 1.81283289 1.96356425 2.22640168 2.35697238 3.47632651 3.63519822 3.91412786 4.15675281 4.48691677 4.99539473 5.63177059 6.07776311 6.12277250 3 B2 -0.47733258 -0.02150692 0.27321461 0.56021836 0.66657638 0.94786984 1.44954863 1.72969191 1.81283289 1.96356425 2.22640168 2.35697238 3.47632651 3.63519822 3.91412786 4.15675281 4.48691677 4.99539473 5.63177059 6.07776311 6.12277250 4 A2 0.53955767 1.27887674 1.67268766 1.91213750 3.50643440 3.73927357 4.19076497 4.96061628 5.14084885 6.16798165 7.30882305 9.38771995 9.40298663 11.56125652 12.17576937 21.36732467 E(LUMO) : -0.02150692 au (symmetry 3) - E(HOMO) : -0.47733258 au (symmetry 3) ------------------------------------------ gap : 0.45582566 au --- Writing SIRIFC interface file CPU and wall time for SCF : 2.919 1.036 .-----------------------------------. | --- Final results from SIRIUS --- | `-----------------------------------' @ Spin multiplicity: 1 @ Spatial symmetry: 1 ( irrep A1 in C2v ) @ Total charge of molecule: 0 @ Final HF energy: -112.454536508519 @ Nuclear repulsion: 14.545454545455 @ Electronic energy: -126.999991053974 @ Final gradient norm: 0.000000399286 Date and time (Linux) : Sat Jan 25 18:01:04 2020 Host name : nazare054.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 1.0019 -0.0033 0.0036 0.0025 0.0023 0.0115 2 C :s 0.0002 0.0048 0.2197 -0.9632 0.1674 -0.3580 -0.2211 3 C :s 0.0005 0.0062 -0.0069 -0.0146 -0.0143 -0.2927 -1.3121 4 C :s -0.0015 -0.0152 0.0022 -0.0323 0.0137 -0.0848 -0.1779 5 C :s -0.0000 -0.0054 -0.0191 0.1087 0.1209 0.6456 6.0700 6 C :pz 0.0001 0.0140 0.1179 0.0776 -0.7632 -0.4856 0.2905 7 C :pz 0.0003 -0.0078 0.0061 -0.0069 0.0055 -0.1853 -0.1562 8 C :pz -0.0017 -0.0081 -0.0325 0.0030 0.0058 0.8362 0.7854 9 C :pz -0.0000 -0.0034 -0.0165 0.0021 0.0716 -1.1149 0.1689 10 C :dxx -0.0001 -0.0008 0.0007 -0.0029 0.0011 0.0064 0.0226 11 C :dyy -0.0001 -0.0008 0.0007 -0.0029 0.0011 0.0064 0.0226 12 C :dzz 0.0001 -0.0015 0.0015 -0.0043 -0.0003 -0.0025 0.0205 13 C :dxx 0.0005 0.0040 -0.0086 0.0092 0.0021 -0.0928 -0.2749 14 C :dyy 0.0005 0.0040 -0.0086 0.0092 0.0021 -0.0928 -0.2749 15 C :dzz -0.0006 0.0072 0.0059 0.0100 -0.0222 0.0129 -0.2928 16 C :dxx 0.0000 0.0014 -0.0052 -0.0041 -0.0093 -0.1853 -0.9170 17 C :dyy 0.0000 0.0014 -0.0052 -0.0041 -0.0093 -0.1853 -0.9170 18 C :dzz -0.0002 0.0016 0.0025 -0.0071 -0.0163 -0.2737 -0.8750 22 C :fxxz 0.0002 0.0003 0.0020 -0.0002 -0.0001 -0.0929 -0.0755 23 C :fyyz 0.0002 0.0003 0.0020 -0.0002 -0.0001 -0.0929 -0.0755 24 C :fzzz 0.0000 0.0006 0.0044 -0.0011 0.0014 -0.0996 -0.0711 26 C :g500 -0.0001 -0.0006 0.0010 -0.0018 -0.0003 0.0064 0.0115 27 C :g500 0.0000 -0.0008 0.0002 -0.0019 0.0007 0.0006 0.0111 29 C :g500 0.0000 -0.0008 0.0002 -0.0019 0.0007 0.0006 0.0111 31 O :s 1.0016 0.0000 -0.0068 -0.0001 0.0025 0.0082 -0.0076 32 O :s 0.0053 0.0003 0.9072 0.2885 0.1669 0.2420 -0.1753 33 O :s 0.0004 -0.0000 0.0053 0.0056 -0.0034 -0.0790 0.0821 34 O :s -0.0033 -0.0003 -0.0099 -0.0011 -0.0027 -0.2163 0.2043 35 O :s -0.0020 -0.0002 -0.0054 0.0400 0.1119 1.3979 -1.2732 36 O :pz -0.0086 0.0001 -0.0282 0.2109 0.5522 -0.5609 0.1315 37 O :pz 0.0056 -0.0013 0.0029 -0.0041 0.0017 -0.1043 0.1350 38 O :pz 0.0017 0.0036 -0.0170 -0.0000 -0.0325 0.4334 -0.5472 39 O :pz 0.0018 0.0002 0.0032 -0.0083 0.0313 -0.6718 0.4608 46 O :dxx 0.0002 -0.0000 0.0022 0.0024 -0.0035 -0.1098 0.1092 47 O :dyy 0.0002 -0.0000 0.0022 0.0024 -0.0035 -0.1098 0.1092 48 O :dzz 0.0007 -0.0006 0.0049 -0.0076 -0.0223 -0.0707 0.0732 52 O :fxxz 0.0002 -0.0004 0.0019 -0.0008 0.0025 -0.0476 0.0568 53 O :fyyz 0.0002 -0.0004 0.0019 -0.0008 0.0025 -0.0476 0.0568 54 O :fzzz 0.0001 -0.0003 0.0006 0.0013 0.0069 -0.0531 0.0657 Orbital 8 9 10 11 12 13 14 1 C :s -0.0008 -0.0100 0.0000 -0.0276 0.0583 0.0221 0.0244 2 C :s -0.1940 -0.0352 0.0000 -0.2541 0.8197 0.2626 0.2264 3 C :s -0.1971 -0.1674 0.0000 0.5678 -3.1970 -1.0749 -1.2196 4 C :s -0.3943 0.9689 -0.0000 -0.2619 2.7065 1.6829 1.4341 5 C :s 2.2381 -0.3729 -0.0000 1.0752 8.4195 -0.7097 0.0062 6 C :pz -0.6303 -0.0123 0.0000 -0.0632 -0.0816 -0.8116 0.7686 7 C :pz 0.7576 -0.5553 -0.0000 -0.7663 -0.2400 -1.1077 3.9005 8 C :pz -3.4245 2.4728 -0.0000 3.7095 1.2167 4.7541 -16.1525 9 C :pz 2.4731 -0.1176 -0.0000 1.0821 1.0945 -2.2105 -0.0462 10 C :dxx -0.0119 -0.0152 -0.1998 0.0310 0.0131 0.1091 0.1088 11 C :dyy -0.0119 -0.0152 0.1998 0.0310 0.0131 0.1091 0.1088 12 C :dzz 0.0210 0.0578 -0.0000 -0.0612 0.1144 -0.1655 -0.2191 13 C :dxx 0.0368 0.0676 1.0315 -0.0666 -0.4762 -0.6994 -0.7555 14 C :dyy 0.0368 0.0676 -1.0315 -0.0666 -0.4762 -0.6994 -0.7555 15 C :dzz -0.1534 -0.3150 0.0000 0.3704 -1.0063 0.7159 0.9962 16 C :dxx -0.2764 -0.0679 -0.6512 0.3977 -2.0946 -0.0331 -0.2158 17 C :dyy -0.2764 -0.0679 0.6512 0.3977 -2.0946 -0.0331 -0.2158 18 C :dzz 0.0183 0.6665 -0.0000 0.5531 -1.3522 -1.5967 -1.9830 19 C :fxxz 0.0199 -0.0071 -0.0004 -0.0156 -0.0060 -0.0324 0.0760 20 C :fyyz 0.0199 -0.0071 0.0004 -0.0156 -0.0060 -0.0324 0.0760 21 C :fzzz 0.0172 -0.0155 -0.0000 -0.0227 -0.0094 -0.0238 0.0709 22 C :fxxz 0.3487 -0.2542 0.0002 -0.3502 -0.1197 -0.5252 1.6589 23 C :fyyz 0.3487 -0.2542 -0.0002 -0.3502 -0.1197 -0.5252 1.6589 24 C :fzzz 0.3763 -0.1732 0.0000 -0.3046 -0.0956 -0.5657 1.7122 25 C :g500 -0.0060 -0.0086 -0.0962 0.0156 -0.0046 0.0473 0.0492 26 C :g500 -0.0121 -0.0173 -0.0000 0.0313 -0.0091 0.0946 0.0985 27 C :g500 0.0030 0.0134 -0.0955 -0.0154 0.0365 -0.0316 -0.0570 28 C :g500 -0.0060 -0.0086 0.0962 0.0156 -0.0046 0.0473 0.0492 29 C :g500 0.0030 0.0134 0.0955 -0.0154 0.0365 -0.0316 -0.0570 30 C :g500 0.0115 0.0301 -0.0000 -0.0245 0.0443 -0.0815 -0.1038 31 O :s -0.0237 0.0715 -0.0000 -0.0959 -0.0491 0.0484 0.0208 32 O :s -0.0667 0.0421 -0.0000 -0.1212 -0.0508 0.1370 0.1155 33 O :s 0.2691 -0.7557 0.0000 1.0805 0.5960 -0.5616 -0.1667 34 O :s 0.4580 0.0271 -0.0000 1.5368 0.9515 -1.0529 -0.8934 35 O :s -2.9575 1.9807 0.0000 -8.9142 -5.4092 6.4459 5.5446 36 O :pz -0.3839 -0.3642 -0.0000 -0.3861 0.0334 -0.2990 -0.3042 37 O :pz 0.0858 0.4782 0.0000 0.8419 0.0896 0.3294 0.5339 38 O :pz -0.3630 -2.0742 -0.0000 -3.2687 -0.4105 -1.1832 -2.0116 39 O :pz 0.5133 1.8277 0.0000 3.1858 0.8954 -1.0159 -1.7649 40 O :dxx 0.0101 -0.0270 -0.0033 0.0374 0.0186 -0.0180 -0.0049 41 O :dyy 0.0101 -0.0270 0.0033 0.0374 0.0186 -0.0180 -0.0049 42 O :dzz 0.0065 -0.0260 0.0000 0.0386 0.0234 -0.0212 -0.0154 43 O :dxx 0.0183 -0.0589 0.0085 0.0673 0.0428 -0.0368 -0.0147 44 O :dyy 0.0183 -0.0589 -0.0085 0.0673 0.0428 -0.0368 -0.0147 45 O :dzz 0.0229 -0.0476 0.0000 0.0914 0.0384 -0.0427 0.0131 46 O :dxx 0.2963 -0.4790 -0.0205 1.0984 0.6122 -0.6194 -0.3268 47 O :dyy 0.2963 -0.4790 0.0205 1.0984 0.6122 -0.6194 -0.3268 48 O :dzz 0.2099 -0.6980 0.0000 0.9484 0.5456 -0.5119 -0.2831 49 O :fxxz 0.0024 0.0162 0.0007 0.0152 0.0045 0.0019 0.0051 50 O :fyyz 0.0024 0.0162 -0.0007 0.0152 0.0045 0.0019 0.0051 51 O :fzzz 0.0008 0.0115 0.0000 0.0118 0.0009 0.0040 0.0035 52 O :fxxz 0.0308 0.2310 -0.0016 0.3444 0.0377 0.1269 0.1830 53 O :fyyz 0.0308 0.2310 0.0016 0.3444 0.0377 0.1269 0.1830 54 O :fzzz 0.0460 0.2503 0.0000 0.3590 0.0537 0.1174 0.2164 55 O :g500 0.0033 -0.0098 -0.0009 0.0118 0.0062 -0.0059 -0.0003 56 O :g500 0.0065 -0.0195 0.0000 0.0237 0.0124 -0.0118 -0.0005 57 O :g500 0.0062 -0.0148 -0.0010 0.0267 0.0151 -0.0140 -0.0085 58 O :g500 0.0033 -0.0098 0.0009 0.0118 0.0062 -0.0059 -0.0003 59 O :g500 0.0062 -0.0148 0.0010 0.0267 0.0151 -0.0140 -0.0085 60 O :g500 0.0022 -0.0064 0.0000 0.0141 0.0083 -0.0081 -0.0091 Orbital 15 13 C :dxx -0.0147 14 C :dyy 0.0147 16 C :dxx 0.1085 17 C :dyy -0.1085 19 C :fxxz 0.0127 20 C :fyyz -0.0127 22 C :fxxz -0.1042 23 C :fyyz 0.1042 40 O :dxx -0.0410 41 O :dyy 0.0410 43 O :dxx 0.1303 44 O :dyy -0.1303 46 O :dxx -0.5092 47 O :dyy 0.5092 Molecular orbitals for symmetry species 2 (B1 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :px -0.2483 -0.8114 0.5365 0.0959 -0.0583 -1.2301 -0.0273 2 C :px -0.0035 -0.0681 -1.0278 0.1181 0.0784 -2.8810 0.5245 3 C :px 0.0359 0.3523 4.7412 -0.5738 -0.3583 12.2113 -2.1055 4 C :px -0.0200 -0.3346 -2.0114 -0.2791 0.6647 -1.3178 0.0063 5 C :dxz -0.0027 0.0057 0.0195 0.1738 0.3629 0.0053 -0.4058 6 C :dxz -0.0103 -0.0242 -0.0920 -0.8810 -1.8587 -0.0403 2.4108 7 C :dxz -0.0291 0.0255 0.0452 0.5184 1.4322 -0.0168 -1.0184 8 C :fxxx -0.0005 -0.0030 -0.0262 0.0033 0.0020 -0.0654 0.0139 9 C :fxyy -0.0005 -0.0030 -0.0262 0.0033 0.0020 -0.0654 0.0139 10 C :fxzz -0.0006 -0.0015 -0.0271 0.0072 -0.0013 -0.0612 -0.0019 11 C :fxxx -0.0035 -0.0397 -0.4859 0.0668 0.0308 -1.3133 0.1878 12 C :fxyy -0.0035 -0.0397 -0.4859 0.0668 0.0308 -1.3133 0.1878 13 C :fxzz -0.0094 -0.0339 -0.4871 0.0526 0.0450 -1.3257 0.3864 14 C :g500 0.0000 0.0027 0.0090 0.0829 0.1716 0.0039 -0.2004 15 C :g500 0.0000 0.0027 0.0090 0.0829 0.1716 0.0039 -0.2004 16 C :g500 -0.0006 0.0026 0.0092 0.0834 0.1717 0.0037 -0.2104 17 O :px -0.8808 0.3485 0.0242 -0.6476 0.1911 -0.1331 -0.1858 18 O :px -0.0048 0.0486 0.0384 1.1579 -0.6724 0.1190 -0.2255 19 O :px 0.0520 -0.1923 -0.1383 -4.4305 2.5516 -0.4557 0.8277 20 O :px -0.0650 0.1480 0.1543 1.6781 -1.5775 0.2500 0.5292 21 O :dxz 0.0019 0.0005 -0.0024 0.0003 -0.0067 -0.0041 -0.0590 22 O :dxz 0.0029 0.0037 0.0068 -0.0010 -0.0038 0.0068 0.1497 23 O :dxz 0.0160 0.0081 -0.0060 0.0133 0.0113 -0.0084 -1.0056 24 O :fxxx -0.0004 0.0009 0.0002 0.0191 -0.0110 0.0011 -0.0045 25 O :fxyy -0.0004 0.0009 0.0002 0.0191 -0.0110 0.0011 -0.0045 26 O :fxzz -0.0011 0.0010 0.0005 0.0183 -0.0083 0.0013 -0.0019 27 O :fxxx -0.0052 0.0215 0.0136 0.4897 -0.2784 0.0448 -0.0985 28 O :fxyy -0.0052 0.0215 0.0136 0.4897 -0.2784 0.0448 -0.0985 29 O :fxzz -0.0091 0.0208 0.0157 0.4918 -0.2851 0.0458 -0.1086 Orbital 8 9 10 11 1 C :px -0.0021 0.0000 0.0762 1.0322 2 C :px 0.1610 0.0000 0.0324 -2.5384 3 C :px -0.7543 -0.0000 0.0570 11.7424 4 C :px 0.0446 0.0000 0.4159 -1.3361 5 C :dxz 0.9543 -0.0000 0.5243 -0.0282 6 C :dxz -5.8042 0.0000 -3.2405 0.2049 7 C :dxz 0.9793 -0.0000 0.8861 -0.0606 8 C :fxxx 0.0054 -0.0228 0.0013 -0.0964 9 C :fxyy 0.0054 0.0685 0.0013 -0.0964 10 C :fxzz 0.0029 0.0000 -0.0302 -0.1005 11 C :fxxx 0.0797 0.2153 -0.0900 -1.6956 12 C :fxyy 0.0797 -0.6458 -0.0900 -1.6956 13 C :fxzz 0.1160 0.0000 0.1739 -1.6775 14 C :g500 0.4915 0.0001 0.2669 -0.0155 15 C :g500 0.4915 -0.0003 0.2669 -0.0155 16 C :g500 0.4949 -0.0000 0.2653 -0.0174 17 O :px 0.2840 -0.0000 -0.5556 0.0528 18 O :px 1.5510 0.0000 -3.4567 0.3776 19 O :px -5.7602 0.0000 12.7217 -1.3608 20 O :px 0.4692 0.0000 -1.7229 0.2199 21 O :dxz -0.0332 -0.0000 -0.0014 -0.0066 22 O :dxz 0.1063 0.0000 0.0384 0.0355 23 O :dxz -0.4383 0.0000 0.2706 -0.0454 24 O :fxxx 0.0237 -0.0007 -0.0545 0.0036 25 O :fxyy 0.0237 0.0022 -0.0545 0.0036 26 O :fxzz 0.0283 -0.0000 -0.0498 0.0050 27 O :fxxx 0.6673 0.0053 -1.4485 0.1486 28 O :fxyy 0.6673 -0.0159 -1.4485 0.1486 29 O :fxzz 0.6310 -0.0000 -1.4860 0.1262 Molecular orbitals for symmetry species 3 (B2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :py -0.2483 -0.8114 0.5365 0.0959 -0.0583 -1.2301 -0.0273 2 C :py -0.0035 -0.0681 -1.0278 0.1181 0.0784 -2.8810 0.5245 3 C :py 0.0359 0.3523 4.7412 -0.5738 -0.3583 12.2113 -2.1055 4 C :py -0.0200 -0.3346 -2.0114 -0.2791 0.6647 -1.3178 0.0063 5 C :dyz -0.0027 0.0057 0.0195 0.1738 0.3629 0.0053 -0.4058 6 C :dyz -0.0103 -0.0242 -0.0920 -0.8810 -1.8587 -0.0403 2.4108 7 C :dyz -0.0291 0.0255 0.0452 0.5184 1.4322 -0.0168 -1.0184 8 C :fxxy -0.0005 -0.0030 -0.0262 0.0033 0.0020 -0.0654 0.0139 9 C :fyyy -0.0005 -0.0030 -0.0262 0.0033 0.0020 -0.0654 0.0139 10 C :fyzz -0.0006 -0.0015 -0.0271 0.0072 -0.0013 -0.0612 -0.0019 11 C :fxxy -0.0035 -0.0397 -0.4859 0.0668 0.0308 -1.3133 0.1878 12 C :fyyy -0.0035 -0.0397 -0.4859 0.0668 0.0308 -1.3133 0.1878 13 C :fyzz -0.0094 -0.0339 -0.4871 0.0526 0.0450 -1.3257 0.3864 14 C :g500 0.0000 0.0027 0.0090 0.0829 0.1716 0.0039 -0.2004 15 C :g500 0.0000 0.0027 0.0090 0.0829 0.1716 0.0039 -0.2004 16 C :g500 -0.0006 0.0026 0.0092 0.0834 0.1717 0.0037 -0.2104 17 O :py -0.8808 0.3485 0.0242 -0.6476 0.1911 -0.1331 -0.1858 18 O :py -0.0048 0.0486 0.0384 1.1579 -0.6724 0.1190 -0.2255 19 O :py 0.0520 -0.1923 -0.1383 -4.4305 2.5516 -0.4557 0.8277 20 O :py -0.0650 0.1480 0.1543 1.6781 -1.5775 0.2500 0.5292 21 O :dyz 0.0019 0.0005 -0.0024 0.0003 -0.0067 -0.0041 -0.0590 22 O :dyz 0.0029 0.0037 0.0068 -0.0010 -0.0038 0.0068 0.1497 23 O :dyz 0.0160 0.0081 -0.0060 0.0133 0.0113 -0.0084 -1.0056 24 O :fxxy -0.0004 0.0009 0.0002 0.0191 -0.0110 0.0011 -0.0045 25 O :fyyy -0.0004 0.0009 0.0002 0.0191 -0.0110 0.0011 -0.0045 26 O :fyzz -0.0011 0.0010 0.0005 0.0183 -0.0083 0.0013 -0.0019 27 O :fxxy -0.0052 0.0215 0.0136 0.4897 -0.2784 0.0448 -0.0985 28 O :fyyy -0.0052 0.0215 0.0136 0.4897 -0.2784 0.0448 -0.0985 29 O :fyzz -0.0091 0.0208 0.0157 0.4918 -0.2851 0.0458 -0.1086 Orbital 8 9 10 11 1 C :py -0.0021 -0.0000 0.0762 1.0322 2 C :py 0.1610 0.0000 0.0324 -2.5384 3 C :py -0.7543 -0.0000 0.0570 11.7424 4 C :py 0.0446 0.0000 0.4159 -1.3361 5 C :dyz 0.9543 0.0000 0.5243 -0.0282 6 C :dyz -5.8042 -0.0000 -3.2405 0.2049 7 C :dyz 0.9793 -0.0000 0.8861 -0.0606 8 C :fxxy 0.0054 0.0685 0.0013 -0.0964 9 C :fyyy 0.0054 -0.0228 0.0013 -0.0964 10 C :fyzz 0.0029 0.0000 -0.0302 -0.1005 11 C :fxxy 0.0797 -0.6458 -0.0900 -1.6956 12 C :fyyy 0.0797 0.2153 -0.0900 -1.6956 13 C :fyzz 0.1160 0.0000 0.1739 -1.6775 14 C :g500 0.4915 -0.0003 0.2669 -0.0155 15 C :g500 0.4915 0.0001 0.2669 -0.0155 16 C :g500 0.4949 0.0000 0.2653 -0.0174 17 O :py 0.2840 0.0000 -0.5556 0.0528 18 O :py 1.5510 -0.0000 -3.4567 0.3776 19 O :py -5.7602 -0.0000 12.7217 -1.3608 20 O :py 0.4692 0.0000 -1.7229 0.2199 21 O :dyz -0.0332 -0.0000 -0.0014 -0.0066 22 O :dyz 0.1063 0.0000 0.0384 0.0355 23 O :dyz -0.4383 0.0000 0.2706 -0.0454 24 O :fxxy 0.0237 0.0022 -0.0545 0.0036 25 O :fyyy 0.0237 -0.0007 -0.0545 0.0036 26 O :fyzz 0.0283 0.0000 -0.0498 0.0050 27 O :fxxy 0.6673 -0.0159 -1.4485 0.1486 28 O :fyyy 0.6673 0.0053 -1.4485 0.1486 29 O :fyzz 0.6310 -0.0000 -1.4860 0.1262 Molecular orbitals for symmetry species 4 (A2 ) ------------------------------------------------ Orbital 1 2 3 4 5 6 7 1 C :dxy -0.3996 -0.0120 -1.1494 0.1337 -0.7432 2.5737 0.2424 2 C :dxy 2.0630 0.0294 6.9473 -0.8005 3.3536 -11.6835 -1.1114 3 C :dxy -1.3024 -0.2169 -1.2383 0.2142 -0.3741 1.0268 0.2034 4 C :fxyz -0.0008 -0.0254 -0.0092 -0.1036 -0.0062 -0.0006 0.0161 5 C :fxyz 0.0005 0.2085 0.0972 1.0282 -0.2330 -0.0769 0.0955 6 C :g500 -0.1923 -0.0036 -0.5919 0.0686 -0.3729 1.2248 0.1200 7 C :g500 -0.1923 -0.0036 -0.5919 0.0686 -0.3729 1.2248 0.1200 8 C :g500 -0.1911 0.0010 -0.5951 0.0657 -0.2551 1.2684 0.0629 9 O :dxy -0.0066 0.0821 -0.0012 -0.0174 -0.0142 0.0059 0.0106 10 O :dxy 0.0169 -0.2607 0.0111 0.0293 0.1548 -0.0662 0.9995 11 O :dxy -0.0409 1.0183 0.0534 -0.4055 -0.0131 0.0216 -0.7596 12 O :fxyz 0.0014 0.0003 0.0032 0.0087 0.0868 0.0289 -0.0076 13 O :fxyz -0.0032 -0.0084 -0.0267 -0.0797 -0.9688 -0.3299 0.0716 14 O :g500 -0.0018 0.0161 -0.0013 -0.0005 -0.0042 0.0016 0.0332 15 O :g500 -0.0018 0.0161 -0.0013 -0.0005 -0.0042 0.0016 0.0332 16 O :g500 -0.0021 0.0169 -0.0005 0.0005 -0.0012 0.0005 0.0360 Orbital 8 9 10 1 C :dxy -0.0000 -0.0091 -0.0170 2 C :dxy 0.0000 0.0440 0.1426 3 C :dxy -0.0000 0.0475 -0.0453 4 C :fxyz 0.0000 0.0903 1.1856 5 C :fxyz -0.0000 0.0418 -0.5891 6 C :g500 -0.2887 -0.1129 -0.0056 7 C :g500 0.2887 -0.1129 -0.0056 8 C :g500 0.0000 0.6396 -0.0712 9 O :dxy -0.0000 -0.0022 -0.0253 10 O :dxy 0.0000 0.1102 0.0509 11 O :dxy 0.0000 -0.1679 0.1235 13 O :fxyz 0.0000 0.2766 -0.1162 14 O :g500 -0.0003 -0.0030 -0.0106 15 O :g500 0.0003 -0.0030 -0.0106 16 O :g500 0.0000 0.0318 -0.0273 Total CPU time used in SIRIUS : 3.01 seconds Total wall time used in SIRIUS : 1.06 seconds Date and time (Linux) : Sat Jan 25 18:01:04 2020 Host name : nazare054.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 -20.6246 Freezing HF-orbital 2 of symmetry 1 and with orbital energy -11.5339 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 : -112.8974519653664856 Iter. 1: Coupled cluster CC2 energy : -112.8922806321082959 Iter. 2: Coupled cluster CC2 energy : -112.9360213615867536 Iter. 3: Coupled cluster CC2 energy : -112.9766776856544084 Iter. 4: Coupled cluster CC2 energy : -113.0618250463920020 Iter. 5: Coupled cluster CC2 energy : -112.9570989935032088 Iter. 6: Coupled cluster CC2 energy : -113.0500030159863343 Iter. 7: Coupled cluster CC2 energy : -113.0653379667647869 Iter. 8: Coupled cluster CC2 energy : -113.0616463925757387 Iter. 9: Coupled cluster CC2 energy : -113.0613243305884907 Iter. 10: Coupled cluster CC2 energy : -113.0610184071925630 Iter. 11: Coupled cluster CC2 energy : -113.0611105494823931 Iter. 12: Coupled cluster CC2 energy : -113.0610284109034467 Iter. 13: Coupled cluster CC2 energy : -113.0610262319820833 Iter. 14: Coupled cluster CC2 energy : -113.0610134031103371 Iter. 15: Coupled cluster CC2 energy : -113.0610048700712724 Iter. 16: Coupled cluster CC2 energy : -113.0610034889065787 Iter. 17: Coupled cluster CC2 energy : -113.0610039345905875 Iter. 18: Coupled cluster CC2 energy : -113.0610036797002067 Iter. 19: Coupled cluster CC2 energy : -113.0610038995848754 Iter. 20: Coupled cluster CC2 energy : -113.0610038502943411 Iter. 21: Coupled cluster CC2 energy : -113.0610038671818813 Iter. 22: Coupled cluster CC2 energy : -113.0610038622991311 CC2 energy converged to within 0.10D-07 is -113.061003862299 Final 2-norm of the CC vector function: 9.05982089D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.4545365085 Total MP2 energy: -112.8974519654 Total CC2 energy: -113.0610038623 +--------------------------------------------+ ! 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 1 roots. 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 0.1819198271 4.9502903095 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.879084035241846 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9503 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 76.0867 % Double Excitation Contribution : 23.9133 % ||T1||/||T2|| : 1.7838 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 | | 0.589813 | | 3 3 | 1 1 | 197 | | 0.589975 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.178376 | | 3 2 3 2 | 1 1 1 1 | 197 166 | 19472 | -0.300492 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | -0.178431 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9219 Printed all single excitations greater than 0.174455 Printed all double excitations greater than 0.097802 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118313 Converging for 1 roots. 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 0.1408677305 3.8332059382 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.920136131771287 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.8332 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.3432 % Double Excitation Contribution (+/-): 2.7592 % / 0.8976 % ||T1||/||T2|| : 5.1329 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 | | 0.674882 | | 3 3 | 1 1 | 197 | | 0.674704 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.133010 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9635 Printed all single excitations greater than 0.196309 Printed all double excitations greater than 0.038245 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 1 roots. Start vector guessed from diagonal ... selected element no. 63 SYMMETRY CLASS NR. 2 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2207181635 6.0060467483 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.840285698828765 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.8949 % Double Excitation Contribution : 12.1051 % ||T1||/||T2|| : 2.6946 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 | | 0.911678 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.127935 | | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.095968 | | 1 1 2 1 | 3 44 1 1 | 96 44 | 7148 | -0.074901 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.109372 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | -0.151332 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9472 Printed all single excitations greater than 0.187505 Printed all double excitations greater than 0.069585 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 1 roots. Start vector guessed from diagonal ... selected element no. 63 SYMMETRY CLASS NR. 2 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1829771934 4.9790627120 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.878026668872081 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7966 % Double Excitation Contribution (+/-): 0.9046 % / 2.2988 % ||T1||/||T2|| : 5.4970 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 | | -0.241292 | | 2 1 | 1 3 | 63 | | 0.926488 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | -0.051979 | | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.067956 | | 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.040555 | | 4 1 3 1 | 3 44 1 1 | 151 44 | (-) 7203 | 0.050901 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.196771 Printed all double excitations greater than 0.035796 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 1 roots. Start vector guessed from diagonal ... selected element no. 63 SYMMETRY CLASS NR. 3 MULTIPLICITY 1 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.2207181635 6.0060467483 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.840285698828779 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 6.0060 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 87.8949 % Double Excitation Contribution : 12.1051 % ||T1||/||T2|| : 2.6946 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 | | 0.911678 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.151332 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.109372 | | 4 1 2 1 | 3 44 1 1 | 96 44 | 7148 | -0.074901 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | -0.127935 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | -0.095968 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9472 Printed all single excitations greater than 0.187505 Printed all double excitations greater than 0.069585 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 1 roots. Start vector guessed from diagonal ... selected element no. 63 SYMMETRY CLASS NR. 3 MULTIPLICITY 3 CC2 right excitation energies: ==================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1829771934 4.9790627120 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.878026668872096 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.9791 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.7966 % Double Excitation Contribution (+/-): 0.9046 % / 2.2988 % ||T1||/||T2|| : 5.4970 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 | | -0.241292 | | 3 1 | 1 3 | 63 | | 0.926488 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.050901 | | 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.040555 | | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | 0.067956 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | 0.051979 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9634 Printed all single excitations greater than 0.196771 Printed all double excitations greater than 0.035796 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 51976 Converging for 1 roots. 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 0.1874075647 5.0996192465 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.873596297613489 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 5.0996 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 82.8525 % Double Excitation Contribution : 17.1475 % ||T1||/||T2|| : 2.1981 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 | | -0.628503 | | 3 2 | 1 1 | 49 | | 0.628500 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.165038 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.165038 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.165038 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.165039 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9481 Printed all single excitations greater than 0.182047 Printed all double excitations greater than 0.082819 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 103842 Converging for 1 roots. 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 0.1669486494 4.5429038414 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.894055212925153 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.5429 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.4762 % Double Excitation Contribution (+/-): 0.5984 % / 3.9254 % ||T1||/||T2|| : 4.5941 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 | | 0.674727 | | 3 2 | 1 1 | 49 | | 0.674747 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.080933 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.073925 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.073931 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.080922 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9667 Printed all single excitations greater than 0.195424 Printed all double excitations greater than 0.042538 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 : -113.0610038622991311 Iter. 1: Coupled cluster CCSD energy : -112.7324850049141816 Iter. 2: Coupled cluster CCSD energy : -112.8913692707196503 Iter. 3: Coupled cluster CCSD energy : -112.9231085658529565 Iter. 4: Coupled cluster CCSD energy : -112.9151755190762856 Iter. 5: Coupled cluster CCSD energy : -112.9069799592572849 Iter. 6: Coupled cluster CCSD energy : -112.9038000778956103 Iter. 7: Coupled cluster CCSD energy : -112.9024120523830135 Iter. 8: Coupled cluster CCSD energy : -112.9022115875925323 Iter. 9: Coupled cluster CCSD energy : -112.9021412102611066 Iter. 10: Coupled cluster CCSD energy : -112.9021954474327032 Iter. 11: Coupled cluster CCSD energy : -112.9021680985837577 Iter. 12: Coupled cluster CCSD energy : -112.9021686193808875 Iter. 13: Coupled cluster CCSD energy : -112.9021748378946057 Iter. 14: Coupled cluster CCSD energy : -112.9021766691273854 Iter. 15: Coupled cluster CCSD energy : -112.9021792312491783 Iter. 16: Coupled cluster CCSD energy : -112.9021802705698718 Iter. 17: Coupled cluster CCSD energy : -112.9021802243203751 Iter. 18: Coupled cluster CCSD energy : -112.9021802145477551 CCSD energy converged to within 0.10D-07 is -112.902180214548 Final 2-norm of the CC vector function: 9.15215501D-07 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.4545365085 Total RSTAR energy: -113.0610038623 Total CCSD energy: -112.9021802145 +--------------------------------------------+ ! 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 1 roots. Vector nr. 1 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 0.0923643346 2.5133613950 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.809815879987013 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.5134 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.7640 % Double Excitation Contribution : 10.2360 % ||T1||/||T2|| : 2.9613 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 | | 0.657346 | | 3 3 | 1 1 | 197 | | -0.657326 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 166 111 | 13806 | -0.071919 | | 3 1 3 1 | 1 1 1 3 | 197 111 | 19417 | 0.071918 | | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.150288 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.150286 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9590 Printed all single excitations greater than 0.189488 Printed all double excitations greater than 0.063988 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118313 Converging for 1 roots. Vector nr. 2 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 0.0507915073 1.3821072187 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.851388707287683 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.3821 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.6790 % Double Excitation Contribution (+/-): 1.1763 % / 1.1446 % ||T1||/||T2|| : 6.4873 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 | | 0.680724 | | 3 3 | 1 1 | 197 | | 0.680619 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 166 111 | (+) 13806 | -0.035476 | | 2 1 2 1 | 1 1 1 3 | 166 111 | (-) 13806 | 0.038963 | | 3 1 3 1 | 1 1 1 3 | 197 111 | (+) 19417 | -0.035472 | | 3 1 3 1 | 1 1 1 3 | 197 111 | (-) 19417 | 0.038956 | | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.073407 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9683 Printed all single excitations greater than 0.197665 Printed all double excitations greater than 0.030469 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 1 roots. Vector nr. 3 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 0.1353998444 3.6844171890 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.766780370107298 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0460 % Double Excitation Contribution : 8.9540 % ||T1||/||T2|| : 3.1888 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 | | 0.929678 | | 2 1 | 2 3 | 64 | | -0.197232 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.068767 | | 2 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.092311 | | 1 1 2 1 | 3 44 1 1 | 96 44 | 7148 | -0.071356 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.157678 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.190836 Printed all double excitations greater than 0.059846 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 1 roots. Vector nr. 4 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 0.0988288706 2.6892703690 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.803351343944385 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1230 % Double Excitation Contribution (+/-): 0.2900 % / 1.5870 % ||T1||/||T2|| : 7.2303 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 | | 0.948773 | | 2 1 | 2 3 | 64 | | -0.207378 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.027759 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.044125 | | 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.059487 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.198114 Printed all double excitations greater than 0.027401 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 1 roots. Vector nr. 5 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 0.1353998444 3.6844171890 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.766780370107298 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6844 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 91.0460 % Double Excitation Contribution : 8.9540 % ||T1||/||T2|| : 3.1888 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 | | 0.929678 | | 3 1 | 2 3 | 64 | | -0.197232 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 19 32 3 2 | 81 87 | 14185 | -0.068767 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.157678 | | 4 1 2 1 | 3 44 1 1 | 96 44 | 7148 | -0.071356 | | 1 1 3 1 | 27 32 1 2 | 136 87 | 14240 | -0.092311 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9728 Printed all single excitations greater than 0.190836 Printed all double excitations greater than 0.059846 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 1 roots. Vector nr. 6 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 0.0988288706 2.6892703690 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.803351343944385 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.6893 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 98.1230 % Double Excitation Contribution (+/-): 0.2900 % / 1.5870 % ||T1||/||T2|| : 7.2303 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 | | 0.948773 | | 3 1 | 2 3 | 64 | | -0.207378 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.059487 | | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | 0.027759 | | 1 1 3 1 | 27 32 1 2 | 136 87 | (-) 14240 | 0.044125 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9744 Printed all single excitations greater than 0.198114 Printed all double excitations greater than 0.027401 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 51976 Converging for 1 roots. Vector nr. 7 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 0.0895291757 2.4362127979 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.812651038852039 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 2.4362 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 88.5926 % Double Excitation Contribution : 11.4074 % ||T1||/||T2|| : 2.7868 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 | | -0.653148 | | 3 2 | 1 1 | 49 | | 0.653158 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 46 1 2 | 7 101 | 37903 | -0.073745 | | 4 1 1 1 | 4 55 1 3 | 4 165 | 44940 | 0.073744 | | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.125419 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.125417 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.125419 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.125416 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9628 Printed all single excitations greater than 0.188247 Printed all double excitations greater than 0.067550 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 103842 Converging for 1 roots. Vector nr. 8 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 0.0730654013 1.9882107071 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.829114813252829 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 1.9882 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 97.1499 % Double Excitation Contribution (+/-): 0.4025 % / 2.4477 % ||T1||/||T2|| : 5.8383 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 | | 0.683616 | | 3 2 | 1 1 | 49 | | 0.683638 | +-----------------------------------------------------------------------------+ | 4 1 1 1 | 7 46 1 2 | 7 101 | (-) 37903 | 0.042405 | | 4 1 1 1 | 4 55 1 3 | 4 165 | (-) 44940 | 0.042404 | | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.057388 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.045779 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.045781 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.057386 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9742 Printed all single excitations greater than 0.197129 Printed all double excitations greater than 0.033765 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 : -112.9021802145477551 Iter. 1: Coupled cluster CC3 energy : -112.9854913591697567 Iter. 2: Coupled cluster CC3 energy : -112.9779108385680075 Iter. 3: Coupled cluster CC3 energy : -113.0016138631549296 Iter. 4: Coupled cluster CC3 energy : -113.0166235309861804 Iter. 5: Coupled cluster CC3 energy : -113.0147577831853454 Iter. 6: Coupled cluster CC3 energy : -113.0152915470393253 Iter. 7: Coupled cluster CC3 energy : -113.0153775276690595 Iter. 8: Coupled cluster CC3 energy : -113.0154004456988304 Iter. 9: Coupled cluster CC3 energy : -113.0153953426768112 Iter. 10: Coupled cluster CC3 energy : -113.0154016585702976 Iter. 11: Coupled cluster CC3 energy : -113.0154047829611699 Iter. 12: Coupled cluster CC3 energy : -113.0154101262326805 Iter. 13: Coupled cluster CC3 energy : -113.0154134939904509 Iter. 14: Coupled cluster CC3 energy : -113.0154147865520571 Iter. 15: Coupled cluster CC3 energy : -113.0154149390197489 Iter. 16: Coupled cluster CC3 energy : -113.0154148754754289 Iter. 17: Coupled cluster CC3 energy : -113.0154148893271611 Iter. 18: Coupled cluster CC3 energy : -113.0154148808136512 CC3 energy converged to within 0.10D-07 is -113.015414880814 Final 2-norm of the CC vector function: 6.72073029D-08 +-------------------------------------------------------+ ! Final results from the Coupled Cluster energy program ! +-------------------------------------------------------+ Total SCF energy: -112.4545365085 Total RSTAR energy: -112.9021802145 Total CC3 energy: -113.0154148808 +--------------------------------------------+ ! 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 1 roots. Vector nr. 1 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= 0.092364 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1504008270 4.0926146903 Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.865014053765691 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0926 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 81.5647 % Double Excitation Contribution : 18.4353 % ||T1||/||T2|| : 2.1034 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 | | 0.626148 | | 3 3 | 1 1 | 197 | | -0.626145 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.228908 | | 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.114822 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.228904 | | 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.114820 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9567 Printed all single excitations greater than 0.180626 Printed all double excitations greater than 0.085873 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.150401 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148702 4.046384 Vector nr. 1 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.148702 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.148754 4.047798 Converged root to diff. -0.000052 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.866661037674987 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0478 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 80.3683 % Double Excitation Contribution : 19.6317 % ||T1||/||T2|| : 2.0233 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 | | 0.621315 | | 3 3 | 1 1 | 197 | | -0.621315 | +-----------------------------------------------------------------------------+ | 2 2 2 2 | 1 1 1 1 | 166 166 | 13861 | -0.239209 | | 2 2 2 2 | 2 1 1 1 | 167 166 | 14027 | 0.119524 | | 3 3 3 3 | 1 1 1 1 | 197 197 | 19503 | 0.239208 | | 3 3 3 3 | 2 1 1 1 | 198 197 | 19700 | -0.119523 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9566 Printed all single excitations greater than 0.179297 Printed all double excitations greater than 0.088615 -------------------------- Symmetry class Nr.: 1 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 118313 Converging for 1 roots. Vector nr. 2 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= 0.050792 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1119353775 3.0459165628 Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 1 1 -112.903479503350255 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0459 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.2202 % Double Excitation Contribution (+/-): 2.4844 % / 1.2954 % ||T1||/||T2|| : 5.0454 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 | | 0.672697 | | 3 3 | 1 1 | 197 | | 0.672652 | +-----------------------------------------------------------------------------+ | 2 1 2 1 | 1 1 1 3 | 166 111 | (-) 13806 | 0.039788 | | 3 1 3 1 | 1 1 1 3 | 197 111 | (-) 19417 | 0.039785 | | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.123453 | | 3 2 3 2 | 2 1 1 1 | 198 166 | (+) 19669 | 0.040132 | | 3 2 3 2 | 1 2 1 1 | 197 167 | (+) 19473 | 0.040133 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9626 Printed all single excitations greater than 0.196184 Printed all double excitations greater than 0.038884 Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.111935 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.112242 3.054268 Vector nr. 2 of symmetry 1 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.112242 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.112247 3.054387 Converged root to diff. -0.000004 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 1 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 1 1 -112.903168204787733 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.0544 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 95.8093 % Double Excitation Contribution (+/-): 2.9010 % / 1.2898 % ||T1||/||T2|| : 4.7814 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 | | 0.671083 | | 3 3 | 1 1 | 197 | | 0.671052 | +-----------------------------------------------------------------------------+ | 3 2 3 2 | 1 1 1 1 | 197 166 | (+) 19472 | -0.136907 | | 3 2 3 2 | 2 1 1 1 | 198 166 | (+) 19669 | 0.043278 | | 3 2 3 2 | 1 2 1 1 | 197 167 | (+) 19473 | 0.043278 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9608 Printed all single excitations greater than 0.195764 Printed all double excitations greater than 0.040943 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 1 roots. Vector nr. 3 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= 0.135400 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1718278324 4.6756731645 Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.843587048445897 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3157 % Double Excitation Contribution : 10.6843 % ||T1||/||T2|| : 2.8913 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 | | 0.926382 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.078080 | | 1 1 2 1 | 3 44 1 1 | 96 44 | 7148 | -0.077918 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.146119 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | -0.091615 | | 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | -0.081734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.189014 Printed all double excitations greater than 0.065374 Vector nr. 3 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.171828 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171331 4.662166 Vector nr. 3 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.171331 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171342 4.662451 Converged root to diff. -0.000010 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.844072957144235 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1151 % Double Excitation Contribution : 10.8849 % ||T1||/||T2|| : 2.8613 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 | | 0.925357 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.079475 | | 1 1 2 1 | 3 44 1 1 | 96 44 | 7148 | -0.078011 | | 1 1 2 1 | 43 32 1 2 | 136 87 | 14240 | -0.148836 | | 4 1 3 1 | 3 44 1 1 | 151 44 | 7203 | -0.093174 | | 4 1 1 3 | 7 10 3 1 | 39 119 | 50247 | -0.082177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.188802 Printed all double excitations greater than 0.065985 ******************************************************************************* -------------------------- Symmetry class Nr.: 2 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 1 roots. Vector nr. 4 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= 0.098829 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1333686368 3.6291452165 Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 2 1 -112.882046244049761 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9628 % Double Excitation Contribution (+/-): 0.6632 % / 2.3740 % ||T1||/||T2|| : 5.6502 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 | | -0.245188 | | 2 1 | 1 3 | 63 | | 0.932758 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | -0.051827 | | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.068519 | | 2 1 1 1 | 3 33 1 2 | 3 88 | (+) 14271 | 0.034856 | | 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.051611 | | 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | 0.051176 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.036944 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.196939 Printed all double excitations greater than 0.034855 Vector nr. 4 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.133369 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.132771 3.612881 Vector nr. 4 of symmetry 2 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.132771 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.132778 3.613083 Converged root to diff. -0.000007 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 2 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 2 1 -112.882636509075780 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9006 % Double Excitation Contribution (+/-): 0.6763 % / 2.4230 % ||T1||/||T2|| : 5.5915 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 | | -0.247258 | | 2 1 | 1 3 | 63 | | 0.932041 | +-----------------------------------------------------------------------------+ | 2 1 1 1 | 18 45 1 1 | 18 45 | (+) 7234 | -0.052643 | | 2 1 1 1 | 18 45 1 1 | 18 45 | (-) 7234 | 0.069517 | | 1 1 2 1 | 43 32 1 2 | 136 87 | (-) 14240 | 0.052644 | | 4 1 1 3 | 8 10 1 1 | 8 119 | (-) 50216 | 0.051830 | | 4 1 1 3 | 7 10 3 1 | 39 119 | (-) 50247 | -0.037815 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.196876 Printed all double excitations greater than 0.035210 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 55432 Converging for 1 roots. Vector nr. 5 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= 0.135400 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1718278324 4.6756731645 Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.843587048445912 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6757 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.3157 % Double Excitation Contribution : 10.6843 % ||T1||/||T2|| : 2.8913 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 | | 0.926382 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.091615 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.146119 | | 4 1 2 1 | 3 44 1 1 | 96 44 | 7148 | -0.077918 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | -0.078080 | | 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | -0.081734 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9522 Printed all single excitations greater than 0.189014 Printed all double excitations greater than 0.065374 Vector nr. 5 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.171828 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171331 4.662166 Vector nr. 5 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.171331 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.171342 4.662451 Converged root to diff. -0.000010 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.844072957144263 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.6625 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 89.1151 % Double Excitation Contribution : 10.8849 % ||T1||/||T2|| : 2.8613 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 | | 0.925357 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 18 45 1 1 | 18 45 | 7234 | -0.093174 | | 3 1 1 1 | 3 33 1 2 | 3 88 | 14271 | -0.148836 | | 4 1 2 1 | 3 44 1 1 | 96 44 | 7148 | -0.078011 | | 1 1 3 1 | 42 44 1 1 | 151 44 | 7203 | -0.079475 | | 4 2 1 1 | 15 11 1 3 | 15 73 | 45163 | -0.082177 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9520 Printed all single excitations greater than 0.188802 Printed all double excitations greater than 0.065985 ******************************************************************************* -------------------------- Symmetry class Nr.: 3 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 110700 Converging for 1 roots. Vector nr. 6 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= 0.098829 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1333686368 3.6291452165 Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 3 1 -112.882046244049775 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6291 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9628 % Double Excitation Contribution (+/-): 0.6632 % / 2.3740 % ||T1||/||T2|| : 5.6502 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 | | -0.245188 | | 3 1 | 1 3 | 63 | | 0.932758 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.051611 | | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | 0.068519 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (+) 45163 | -0.034856 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.036944 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | 0.051827 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | 0.051176 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9723 Printed all single excitations greater than 0.196939 Printed all double excitations greater than 0.034855 Vector nr. 6 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.133369 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.132771 3.612881 Vector nr. 6 of symmetry 3 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.132771 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.132778 3.613083 Converged root to diff. -0.000007 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 3 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 3 1 -112.882636509075795 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6131 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 96.9006 % Double Excitation Contribution (+/-): 0.6763 % / 2.4230 % ||T1||/||T2|| : 5.5915 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 | | -0.247258 | | 3 1 | 1 3 | 63 | | 0.932041 | +-----------------------------------------------------------------------------+ | 3 1 1 1 | 3 33 1 2 | 3 88 | (-) 14271 | 0.052644 | | 1 1 3 1 | 42 44 1 1 | 151 44 | (-) 7203 | 0.069517 | | 4 2 1 1 | 15 11 1 3 | 15 73 | (-) 45163 | -0.037815 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (+) 45132 | 0.052643 | | 2 2 3 1 | 15 10 1 3 | 94 72 | (-) 45132 | 0.051830 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9718 Printed all single excitations greater than 0.196876 Printed all double excitations greater than 0.035210 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 1 -------------------------- Length of Excitation vectors in this class is: 51976 Converging for 1 roots. Vector nr. 7 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= 0.089529 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1483478904 4.0367514435 Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.867066990373715 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0368 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 77.2485 % Double Excitation Contribution : 22.7515 % ||T1||/||T2|| : 1.8426 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 | | -0.609458 | | 3 2 | 1 1 | 49 | | 0.609467 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.198512 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.198508 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.198512 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.198508 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9490 Printed all single excitations greater than 0.175782 Printed all double excitations greater than 0.095397 Vector nr. 7 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.148348 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147160 4.004430 Vector nr. 7 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.147160 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.147192 4.005304 Converged root to diff. -0.000032 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 1 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.868222656290172 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 4.0053 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 75.3825 % Double Excitation Contribution : 24.6175 % ||T1||/||T2|| : 1.7499 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 | | -0.601845 | | 3 2 | 1 1 | 49 | | 0.601854 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | 37958 | -0.208929 | | 3 1 2 1 | 11 55 1 3 | 59 165 | 44995 | 0.208926 | | 2 1 3 1 | 14 46 1 2 | 93 101 | 37989 | -0.208929 | | 2 1 3 1 | 11 55 1 3 | 90 165 | 45026 | 0.208926 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9482 Printed all single excitations greater than 0.173646 Printed all double excitations greater than 0.099232 ******************************************************************************* -------------------------- Symmetry class Nr.: 4 Multiplicity : 3 -------------------------- Length of Excitation vectors in this class is: 103842 Converging for 1 roots. Vector nr. 8 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= 0.073065 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.1348670653 3.6699195304 Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@ 4 1 -112.880547815542116 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6699 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 94.5084 % Double Excitation Contribution (+/-): 0.3416 % / 5.1501 % ||T1||/||T2|| : 4.1484 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 | | 0.673972 | | 3 2 | 1 1 | 49 | | 0.673989 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.099027 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.076955 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.076957 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.099023 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9695 Printed all single excitations greater than 0.194431 Printed all double excitations greater than 0.046868 Vector nr. 8 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.134867 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134438 3.658234 Vector nr. 8 of symmetry 4 found on file - RESTART SUCCESS Start vector is a CC3 RE vector CC3 excitation energies with Omega= 0.134438 ===================================================== (conversion factor used: 1 au = 27.2113957 eV) Excitation no. Hartree eV -------------- ------- -- 1 0.134445 3.658446 Converged root to diff. -0.000008 for root 1 in 3 iterations Total excited state energies for states of symmetry/spin 4 3 Excitation no. Energy (Hartree) ------------------------------------- @@@ 4 1 -112.880969447650358 Analysis of the Coupled Cluster Excitation Vector Number : 1 ------------------------------------------------------------- Excitation Energy : 3.6584 eV CC_PRAM:Overall Contribution of the Different Components -------------------------------------------------------- Single Excitation Contribution : 93.8742 % Double Excitation Contribution (+/-): 0.3389 % / 5.7869 % ||T1||/||T2|| : 3.9146 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 | | 0.671509 | | 3 2 | 1 1 | 49 | | 0.671524 | +-----------------------------------------------------------------------------+ | 3 1 2 1 | 14 46 1 2 | 62 101 | (-) 37958 | 0.106484 | | 3 1 2 1 | 11 55 1 3 | 59 165 | (-) 44995 | 0.084521 | | 2 1 3 1 | 14 46 1 2 | 93 101 | (-) 37989 | 0.084523 | | 2 1 3 1 | 11 55 1 3 | 90 165 | (-) 45026 | 0.106481 | +=============================================================================+ Norm of Printed Amplitude Vector : 0.9689 Printed all single excitations greater than 0.193777 Printed all double excitations greater than 0.049501 ******************************************************************************* ******************************************************************************* * * * * * SUMMARY OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* Total SCF energy: -112.4545365085 Total MP2 energy: -112.8974519654 Total CC2 energy: -113.0610038623 +=============================================================================+ | sym. | Exci. | CC2 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1819198 | 4.95029 | 39926.787 | 76.09 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1408677 | 3.83321 | 30916.893 | 96.34 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.2207182 | 6.00605 | 48442.037 | 87.89 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1829772 | 4.97906 | 40158.852 | 96.80 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.2207182 | 6.00605 | 48442.037 | 87.89 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1829772 | 4.97906 | 40158.852 | 96.80 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.1874076 | 5.09962 | 41131.206 | 82.85 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.1669486 | 4.54290 | 36640.993 | 95.48 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.8790840352 1 ^3A1 -112.9201361318 1 ^1B1 -112.8402856988 1 ^3B1 -112.8780266689 1 ^1B2 -112.8402856988 1 ^3B2 -112.8780266689 1 ^1A2 -112.8735962976 1 ^3A2 -112.8940552129 Total SCF energy: -112.4545365085 Total RSTAR energy: -113.0610038623 Total CCSD energy: -112.9021802145 +=============================================================================+ | sym. | Exci. | CCSD Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.0923643 | 2.51336 | 20271.628 | 89.76 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.0507915 | 1.38211 | 11147.447 | 97.68 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1353998 | 3.68442 | 29716.831 | 91.05 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.0988289 | 2.68927 | 21690.430 | 98.12 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1353998 | 3.68442 | 29716.831 | 91.05 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.0988289 | 2.68927 | 21690.430 | 98.12 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.0895292 | 2.43621 | 19649.383 | 88.59 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.0730654 | 1.98821 | 16036.002 | 97.15 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.8098158800 1 ^3A1 -112.8513887073 1 ^1B1 -112.7667803701 1 ^3B1 -112.8033513439 1 ^1B2 -112.7667803701 1 ^3B2 -112.8033513439 1 ^1A2 -112.8126510389 1 ^3A2 -112.8291148133 Total SCF energy: -112.4545365085 Total RSTAR energy: -112.9021802145 Total CC3 energy: -113.0154148808 +=============================================================================+ | sym. | Exci. | CC3 Excitation energies | ||T1|| | |(spin, | +------------------------------------------------------------+ | spat) | | Hartree | eV. | cm-1 | % | +=============================================================================+ | ^1A1 | 1 | 0.1487538 | 4.04780 | 32647.695 | 80.37 | +-----------------------------------------------------------------------------+ | ^3A1 | 1 | 0.1122467 | 3.05439 | 24635.298 | 95.81 | +-----------------------------------------------------------------------------+ | ^1B1 | 1 | 0.1713419 | 4.66245 | 37605.205 | 89.12 | +-----------------------------------------------------------------------------+ | ^3B1 | 1 | 0.1327784 | 3.61308 | 29141.484 | 96.90 | +-----------------------------------------------------------------------------+ | ^1B2 | 1 | 0.1713419 | 4.66245 | 37605.205 | 89.12 | +-----------------------------------------------------------------------------+ | ^3B2 | 1 | 0.1327784 | 3.61308 | 29141.484 | 96.90 | +-----------------------------------------------------------------------------+ | ^1A2 | 1 | 0.1471922 | 4.00530 | 32304.959 | 75.38 | +-----------------------------------------------------------------------------+ | ^3A2 | 1 | 0.1344454 | 3.65845 | 29507.362 | 93.87 | +=============================================================================+ Total energies in Hartree: 1 ^1A1 -112.8666610377 1 ^3A1 -112.9031682048 1 ^1B1 -112.8440729571 1 ^3B1 -112.8826365091 1 ^1B2 -112.8440729571 1 ^3B2 -112.8826365091 1 ^1A2 -112.8682226563 1 ^3A2 -112.8809694477 1 a.u. = 27.21138 eV. 1 a.u. = 219474.62934 cm-1. ******************************************************************************* ******************************************************************************* * * * * * END OF COUPLED CLUSTER CALCULATION * * * * * ******************************************************************************* ******************************************************************************* CPU and wall time for CC : 14644.669 3685.368 Date and time (Linux) : Sat Jan 25 19:02:30 2020 Host name : nazare054.cluster .-------------------------------------. | End of Coupled Cluster Section (CC) | `-------------------------------------' Total CPU time used in DALTON: 4 hours 4 minutes 12 seconds Total wall time used in DALTON: 1 hour 1 minute 28 seconds Date and time (Linux) : Sat Jan 25 19:02:30 2020 Host name : nazare054.cluster