=============================================================== Materials Studio DMol^3 version 2017 compiled on May 19 2016 10:07:54 =============================================================== =============================================================== Density Functional Theory Electronic Structure Program Copyright (c) 2016, Dassault Systemes, all rights reserved. Cite work using this program as: B. Delley, J. Chem. Phys. 92, 508 (1990). B. Delley, J. Chem. Phys. 113, 7756 (2000). DMol^3 is available as part of Materials Studio. =============================================================== DATE: Jan 4 12:34:36 2024 Job started on host HGZH This run uses 24 processors Message: License checkout of MS_dmol successful Message: Using user-supplied basis set file: basfile_v4.4 Basis set is read from file: C:\Program Files (x86)\BIOVIA\Materials Studio 17.1\share\Resources\Quantum\DMol3\basfile_v4.4 parallel run with 24 processors no INCOOR file: try ZMAT no ZMAT file: try CAR Geometry is read from file: 1_S1_GO.car INCOOR, atomic coordinates in au (for archive): ______________________________________________________________________>8 $coordinates C -1.74678216131525 -2.15023730950131 -0.95919022709358 C 0.65805685296529 -3.11317287928832 -1.49552178145310 C 2.75564743575310 -2.29035931303185 -0.12643413328184 C 2.47859803905221 -0.44798325430835 1.76159584913100 C 0.05072209356753 0.46366672825738 2.33449859477584 C -2.04969642657181 -0.37422145352900 0.97064992315803 C 4.69370855794231 0.50204453362299 3.21756682874901 C 6.05806914502902 -1.44422104996665 4.74776012784411 O 5.50136085905686 -3.68823160968972 4.71358035851381 N 5.53105893690160 2.81322537066443 3.42983492100148 O 7.98286129255965 -0.42811229466498 6.16401855073990 N 9.40199239207298 -2.38227650070981 7.42256031219098 C 10.85349066963259 -1.44335898336460 9.17498042415700 C 10.90866746939662 1.21170593123358 10.07354151162550 C 12.61880077735199 -3.32534848078533 10.28832570240381 C 13.24983368501477 2.43232264869105 10.38575722429807 C 13.34945303733023 4.94487510723317 11.18209431591796 C 11.12029669059966 6.25123488405521 11.72674403082968 C 8.78767384742412 5.03625003422011 11.46529352015701 C 8.67667546389358 2.53944897772230 10.63518900689591 C 13.31566751211275 -3.18676365418418 12.85017469047819 C 14.93559643290670 -4.98996519711805 13.89108182283046 C 15.88777676062387 -6.94900758753536 12.39249119984968 C 15.21704503454781 -7.09181675893893 9.83798353320925 C 13.59133410361140 -5.30243975691630 8.79351275155102 H -3.37600315459390 -2.78082786440357 -2.05065283397121 H 0.89867964699586 -4.51381291796173 -2.98662658698151 H 4.62465901980222 -3.04278451932156 -0.55189159139806 H -0.19397852724008 1.83253486773169 3.85608624172445 H -3.91978990528365 0.36170582574906 1.42603217901084 H 14.99320897059311 1.41359923997695 9.97254083187363 H 15.17383101373722 5.88033874946302 11.38717453438756 H 11.19428754697235 8.21395165606024 12.35381799060649 H 7.04191037510189 6.04457873037340 11.89284197912780 H 6.85430846599867 1.60674674314603 10.43580070398602 H 12.57568336312037 -1.66904569012857 14.02885696603774 H 15.44741392140087 -4.87396645086213 15.88328428825076 H 17.16319912996525 -8.34812533654180 13.20702860660680 H 15.96705712482658 -8.60474635919450 8.65690730535140 H 13.08226377990501 -5.38974848650077 6.80131838549688 C 3.36229715809221 4.67456070766984 -0.37372527758899 N 4.67285616714619 4.77894362868886 2.08867594341234 S 6.27885349404393 7.53527368076146 2.86767977915348 C 5.11154942010968 8.29574472106122 5.91973091634883 C 6.40669053543452 10.20976411631973 7.20405808715147 C 5.45636978326203 11.08243869975816 9.49864845918266 C 3.23691123321519 10.07136442996649 10.54325311281904 C 1.99968222252099 8.12706716432166 9.22825251793704 C 2.90183945502590 7.24571067639786 6.91420164422545 C 2.19423384322354 11.06067748486647 12.99388706215237 O 5.36321384798380 9.43261421151132 1.07710932437607 O 8.98510919964205 7.04924835361032 3.03090380928400 H 4.13716470459918 3.09732626717265 -1.46914970473630 H 3.72910288978000 6.44989810849957 -1.36229595736023 H 1.31912275085449 4.43226591230977 -0.12596112538412 H 8.11842494786437 11.03143478755416 6.40876436056834 H 6.45023725575750 12.59556423059781 10.48536205595799 H 0.29097577495301 7.29039237190068 10.02212632509684 H 1.90154038848114 5.74904463931991 5.91923900363096 H 1.62199182709022 9.50972726393908 14.24932662840967 H 0.49849010240106 12.21693867962766 12.64900503723657 H 3.57917637673145 12.24152517869539 13.98358429081466 $end ______________________________________________________________________>8 N_atoms = 62 N_atom_types = 5 INPUT_DMOL keywords (for archive): ______________________________________________________________________>8 <-- # Task parameters <-- Calculate optimize <-- Opt_energy_convergence 2.0000e-005 <-- Opt_gradient_convergence 4.0000e-003 A <-- Opt_displacement_convergence 5.0000e-003 A <-- Opt_iterations 50 <-- Opt_max_displacement 0.3000 A <-- Initial_hessian improved <-- Symmetry on <-- Max_memory 4096 <-- File_usage smart <-- Scf_density_convergence 1.000000e-005 <-- Scf_charge_mixing 2.000000e-001 <-- Scf_diis 6 pulay <-- Scf_iterations 100 <-- <-- # Electronic parameters <-- Spin_polarization restricted <-- Charge 0 <-- Basis dnp <-- basis_version basfile_v4.4 <-- Pseudopotential none <-- Functional pbe <-- Aux_density hexadecapole <-- Integration_grid medium <-- Occupation thermal 0.0010 <-- Cutoff_Global 3.6000 angstrom <-- Cosmo ibs <-- COSMO_Dielectric 20.7000 Acetone <-- <-- # Print options <-- Print eigval_last_it <-- Tddft 2 <-- Tddft_xc Singlet_ALDA <-- Tddft_Opt_State 1 <-- Tddft_Opt_Finite_Displ 0.010000 <-- ______________________________________________________________________>8 Publications of specific relevance to this calculation: Density functional: PBE functional: Perdew Burke Ernzerhof: Phys. Rev. Lett. 77, 3865 (1996) The Generation and Use of Delocalized Internal Coordinates in Geometry optimization; Baker Kessi Delley: J. Chem. Phys., 105, 192 (1996) Andzelm Fitzgerald King-Smith: Chem. Phys. Lett., 335, 321 (2001) Fractional occupations and density functional energies and forces; Weinert Davenport: Phys. Rev. B 45, 13709 (1992) Fractional occupations, iterative stability: Delley in; Modern Density Functional Theory vol 2 pg 221 ff (1995), Elsevier, Seminario Politzer eds. The conductor-like screening model for polymers and surfaces Delley: Molecular Simulation 32, 117-123 (2006) Time-dependent Density Functional Theory with DMol3: Delley: J. Phys. Cond. Mat. 22, 384208 (2010) Parallel eigenvalue solution: Parallel solution of partial symmetric eigenvalue problems from electronic structure calculations: Auckenthaler, Blum, Bungartz, et al.: Parallel Computing 37, 783 (2011) Warning: Existing Hessian file deleted. Calculation is Spin_restricted Warning: molecule has been put into center of geometry coordinate system Translated by 6.75758826856409 2.38540615539199 6.95069813469801 Symmetry group of the molecule: c1 ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 C -4.500319 -2.400159 -4.185733 2 C -3.227733 -2.909723 -4.469547 3 C -2.117736 -2.474309 -3.745057 4 C -2.264344 -1.499365 -2.745955 5 C -3.549121 -1.016941 -2.442788 6 C -4.660614 -1.460332 -3.164505 7 C -1.092158 -0.996632 -1.975488 8 C -0.370170 -2.026551 -1.165745 9 O -0.664767 -3.214031 -1.183832 10 N -0.649051 0.226392 -1.863161 11 O 0.648387 -1.488850 -0.416293 12 N 1.399358 -2.522949 0.249699 13 C 2.167458 -2.026095 1.177039 14 C 2.196657 -0.621095 1.652538 15 C 3.101620 -3.022001 1.766196 16 C 3.435548 0.024827 1.817755 17 C 3.488265 1.354413 2.239158 18 C 2.308646 2.045708 2.527375 19 C 1.074275 1.402766 2.389021 20 C 1.015537 0.081516 1.949749 21 C 3.470386 -2.948665 3.121869 22 C 4.327616 -3.902878 3.672693 23 C 4.831488 -4.939559 2.879673 24 C 4.476552 -5.015130 1.527886 25 C 3.616263 -4.068233 0.975175 26 H -5.362466 -2.733853 -4.763310 27 H -3.100401 -3.650910 -5.258606 28 H -1.128698 -2.872475 -3.970200 29 H -3.678611 -0.292567 -1.637598 30 H -5.650225 -1.070896 -2.923527 31 H 4.358103 -0.514258 1.599090 32 H 4.453684 1.849439 2.347682 33 H 2.347800 3.084333 2.859208 34 H 0.150457 1.936351 2.615270 35 H 0.051182 -0.412049 1.844237 36 H 3.078803 -2.145524 3.745600 37 H 4.598458 -3.841495 4.726921 38 H 5.506412 -5.679940 3.310708 39 H 4.873441 -5.815738 0.902887 40 H 3.346874 -4.114435 -0.079048 41 C -1.796711 1.211368 -3.875918 42 N -1.103193 1.266605 -2.572871 43 S -0.253336 2.725193 -2.160640 44 C -0.871046 3.127616 -0.545564 45 C -0.185687 4.140472 0.134072 46 C -0.688575 4.602271 1.348317 47 C -1.863062 4.067234 1.901098 48 C -2.517775 3.038356 1.205230 49 C -2.040374 2.571962 -0.019313 50 C -2.414823 4.590756 3.197918 51 O -0.737871 3.729222 -3.108169 52 O 1.178753 2.467999 -2.074266 53 H -1.386668 0.376732 -4.455592 54 H -1.602605 2.150837 -4.399047 55 H -2.877912 1.083152 -3.744807 56 H 0.720124 4.575281 -0.286779 57 H -0.162643 5.402983 1.870464 58 H -3.421984 2.595607 1.625330 59 H -2.569710 1.779961 -0.545825 60 H -2.717641 3.770028 3.862268 61 H -3.312172 5.202623 3.015414 62 H -1.681943 5.215634 3.721643 ---------------------------------------------------------------------- Message: Number degrees of freedom was redefined 183 *** OPTIMIZATION USES DELOCALIZED INTERNALS *** The preliminary size of active space is : 183 There are : 183 degrees of freedom There are likely: 320 primitive internals Hydrogen nbas= 1, z= 1, nrfn= 5, rcut= 6.80, e_ref= -0.043274 Ha rcore= 0.00 zval= 1.00 1.00 n=1 L=0 occ= 1.00 e= -0.229881Ha -6.2554eV n=1 L=0 occ= 0.00 e= -0.844879Ha -22.9904eV n=2 L=1 occ= 0.00 e= -1.999986Ha -54.4224eV n=1 L=0 occ= 0.00 e= -0.102221Ha -2.7816eV eliminated n=2 L=1 occ= 0.00 e= -0.083807Ha -2.2805eV eliminated Carbon nbas= 2, z= 6, nrfn= 9, rcut= 6.80, e_ref= -0.052055 Ha rcore= 0.00 zval= 6.00 6.00 n=1 L=0 occ= 2.00 e= -10.018903Ha -272.6283eV n=2 L=0 occ= 2.00 e= -0.489960Ha -13.3325eV n=2 L=1 occ= 2.00 e= -0.177192Ha -4.8216eV n=2 L=0 occ= 0.00 e= -1.483126Ha -40.3579eV n=2 L=1 occ= 0.00 e= -1.167267Ha -31.7630eV n=3 L=2 occ= 0.00 e= -1.999828Ha -54.4181eV n=1 L=0 occ= 0.00 e= -0.102221Ha -2.7816eV eliminated n=2 L=1 occ= 0.00 e= -0.083807Ha -2.2805eV eliminated n=3 L=2 occ= 0.00 e= -0.463017Ha -12.5993eV eliminated Nitrogen nbas= 3, z= 7, nrfn= 9, rcut= 6.80, e_ref= -0.118356 Ha rcore= 0.00 zval= 7.00 7.00 n=1 L=0 occ= 2.00 e= -14.116244Ha -384.1227eV n=2 L=0 occ= 2.00 e= -0.673143Ha -18.3172eV n=2 L=1 occ= 3.00 e= -0.251111Ha -6.8331eV n=2 L=0 occ= 0.00 e= -1.805257Ha -49.1236eV n=2 L=1 occ= 0.00 e= -1.378567Ha -37.5127eV n=3 L=2 occ= 0.00 e= -2.722203Ha -74.0749eV n=1 L=0 occ= 0.00 e= -0.102221Ha -2.7816eV eliminated n=2 L=1 occ= 0.00 e= -0.083807Ha -2.2805eV eliminated n=3 L=2 occ= 0.00 e= -0.463017Ha -12.5993eV eliminated Oxygen nbas= 4, z= 8, nrfn= 9, rcut= 6.80, e_ref= -0.057481 Ha rcore= 0.00 zval= 8.00 8.00 n=1 L=0 occ= 2.00 e= -18.891703Ha -514.0696eV n=2 L=0 occ= 2.00 e= -0.873916Ha -23.7805eV n=2 L=1 occ= 4.00 e= -0.326928Ha -8.8962eV n=2 L=0 occ= 0.00 e= -2.141920Ha -58.2846eV n=2 L=1 occ= 0.00 e= -1.589244Ha -43.2456eV n=3 L=2 occ= 0.00 e= -1.999828Ha -54.4181eV n=1 L=0 occ= 0.00 e= -0.102221Ha -2.7816eV eliminated n=2 L=1 occ= 0.00 e= -0.083807Ha -2.2805eV eliminated n=3 L=2 occ= 0.00 e= -0.463017Ha -12.5993eV eliminated Sulfur nbas= 5, z= 16, nrfn= 11, rcut= 6.80, e_ref= -0.043666 Ha rcore= 0.00 zval= 16.00 16.00 n=1 L=0 occ= 2.00 e= -88.080003Ha -2396.7799eV n=2 L=0 occ= 2.00 e= -7.705953Ha -209.6898eV n=2 L=1 occ= 6.00 e= -5.723617Ha -155.7476eV n=3 L=0 occ= 2.00 e= -0.610536Ha -16.6135eV n=3 L=1 occ= 4.00 e= -0.237578Ha -6.4648eV n=3 L=0 occ= 0.00 e= -1.441486Ha -39.2248eV n=3 L=1 occ= 0.00 e= -1.479877Ha -40.2695eV n=3 L=2 occ= 0.00 e= -1.576672Ha -42.9035eV n=1 L=0 occ= 0.00 e= -0.102221Ha -2.7816eV eliminated n=2 L=1 occ= 0.00 e= -0.083807Ha -2.2805eV eliminated n=3 L=2 occ= 0.00 e= -0.463017Ha -12.5993eV eliminated Dielectric Constant = 20.70 Number of Segments on an Atom = 110 Number of Segments on Hydrogen = 50 Solvent Radius [Angs] = 1.30 IBS-SAS alf = 50.00 newcos variable = 108 cosmo_noutly on : 32 cosmo_qzero on : 64 cosmo IBS grid Symmetry orbitals C1 n norb representation 1 647 a total number of valence orbitals: 647 molecule charge= 0.0 active electron number= 268.0 (without charge= 268.0) electron temperature= 0.001_Ha 0.03_eV 316._K tddft has max memory requirements 74.4 MB real array elements, matrices vectors etc: 13.9 MB integer arrays : 0.5 MB min recommended for all-incl workspace : 15.8 MB Total memory allocated for arrays : 78.0 MB Memory for temporary file storage on disk : 15.8 MB Total memory allocated : 93.8 MB Max memory requested : 2048.0 MB cubic simple grid used for COSMO Warning: small cosmo segm dist 12 330 340 5.6751 -4.8883 -1.4622 0.1108 0.5695 Warning: small cosmo segm dist 18 466 408 4.4021 0.7366 6.8531 0.1469 0.5313 Warning: small cosmo segm dist 20 507 353 1.6101 -3.1556 5.6414 0.1574 0.5626 Warning: small cosmo segm dist 43 1005 1010 -4.7595 7.0102 -3.6188 0.0755 0.3027 Warning: small cosmo segm dist 44 1010 1005 -4.7959 6.9488 -3.6435 0.0755 0.4855 Warning: small cosmo segm dist 50 1163 1066 -3.7797 11.7243 3.7593 0.1242 0.4221 Warning: small cosmo segm dist 51 1221 1013 -2.2674 9.6225 -3.5790 0.1506 0.5682 Total Energy Binding E Cnvgnce Time Iter Ef -1983.021456Ha -13.0075896Ha 1.50E-01 0.1m 1 Ef -1982.314372Ha -12.3005048Ha 1.05E-01 0.1m 2 Ef -1981.976985Ha -11.9631183Ha 5.15E-02 0.1m 3 Ef -1981.944774Ha -11.9309075Ha 2.16E-02 0.2m 4 Ef -1981.943169Ha -11.9293021Ha 9.11E-03 0.2m 5 Ef -1981.938778Ha -11.9249114Ha 3.57E-03 0.2m 6 Ef -1981.938273Ha -11.9244062Ha 1.40E-03 0.3m 7 Ef -1981.938116Ha -11.9242494Ha 6.26E-04 0.3m 8 Ef -1981.938055Ha -11.9241881Ha 2.64E-04 0.3m 9 Ef -1981.938033Ha -11.9241667Ha 1.26E-04 0.4m 10 Ef -1981.938022Ha -11.9241551Ha 5.58E-05 0.4m 11 Ef -1981.938020Ha -11.9241537Ha 2.60E-05 0.4m 12 Ef -1981.938021Ha -11.9241538Ha 1.27E-05 0.5m 13 Ef -1981.938020Ha -11.9241532Ha 6.91E-06 0.5m 14 Message: SCF converged Smearing energy -kTS_e= 0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.21336Ha -5.806eV Energy of Lowest Unoccupied Molecular Orbital: -0.10443Ha -2.842eV HOMO is orbital number 134 LUMO is orbital number 135 state eigenvalue occupation (au) (ev) 1 + 1 a -88.239478 -2401.119 2.000 2 + 2 a -18.823162 -512.205 2.000 3 + 3 a -18.768201 -510.709 2.000 4 + 4 a -18.766284 -510.657 2.000 5 + 5 a -18.748496 -510.173 2.000 6 + 6 a -14.074363 -382.983 2.000 7 + 7 a -14.042809 -382.124 2.000 8 + 8 a -14.039272 -382.028 2.000 9 + 9 a -10.012280 -272.448 2.000 10 + 10 a -9.944169 -270.595 2.000 11 + 11 a -9.942205 -270.541 2.000 12 + 12 a -9.926048 -270.102 2.000 13 + 13 a -9.916984 -269.855 2.000 14 + 14 a -9.906899 -269.581 2.000 15 + 15 a -9.906643 -269.574 2.000 16 + 16 a -9.905006 -269.529 2.000 17 + 17 a -9.904961 -269.528 2.000 18 + 18 a -9.904614 -269.518 2.000 19 + 19 a -9.903648 -269.492 2.000 20 + 20 a -9.895099 -269.259 2.000 21 + 21 a -9.894852 -269.253 2.000 22 + 22 a -9.894132 -269.233 2.000 23 + 23 a -9.892793 -269.197 2.000 24 + 24 a -9.892072 -269.177 2.000 25 + 25 a -9.891163 -269.152 2.000 26 + 26 a -9.890769 -269.142 2.000 27 + 27 a -9.890550 -269.136 2.000 28 + 28 a -9.890512 -269.135 2.000 29 + 29 a -9.889653 -269.111 2.000 30 + 30 a -9.889266 -269.101 2.000 31 + 31 a -9.889119 -269.097 2.000 32 + 32 a -9.888725 -269.086 2.000 33 + 33 a -9.888636 -269.084 2.000 34 + 34 a -9.888526 -269.081 2.000 35 + 35 a -9.887302 -269.047 2.000 36 + 36 a -9.886070 -269.014 2.000 37 + 37 a -9.876565 -268.755 2.000 38 + 38 a -7.841484 -213.378 2.000 39 + 39 a -5.862647 -159.531 2.000 40 + 40 a -5.861024 -159.487 2.000 41 + 41 a -5.859688 -159.450 2.000 42 + 42 a -1.044332 -28.418 2.000 43 + 43 a -1.036141 -28.195 2.000 44 + 44 a -0.958859 -26.092 2.000 45 + 45 a -0.948918 -25.821 2.000 46 + 46 a -0.937260 -25.504 2.000 47 + 47 a -0.835366 -22.731 2.000 48 + 48 a -0.806654 -21.950 2.000 49 + 49 a -0.801473 -21.809 2.000 50 + 50 a -0.783641 -21.324 2.000 51 + 51 a -0.783372 -21.317 2.000 52 + 52 a -0.776442 -21.128 2.000 53 + 53 a -0.730155 -19.869 2.000 54 + 54 a -0.705051 -19.185 2.000 55 + 55 a -0.700780 -19.069 2.000 56 + 56 a -0.693977 -18.884 2.000 57 + 57 a -0.685230 -18.646 2.000 58 + 58 a -0.682821 -18.580 2.000 59 + 59 a -0.680849 -18.527 2.000 60 + 60 a -0.678915 -18.474 2.000 61 + 61 a -0.672907 -18.311 2.000 62 + 62 a -0.653032 -17.770 2.000 63 + 63 a -0.625166 -17.012 2.000 64 + 64 a -0.596914 -16.243 2.000 65 + 65 a -0.573106 -15.595 2.000 66 + 66 a -0.567298 -15.437 2.000 67 + 67 a -0.566742 -15.422 2.000 68 + 68 a -0.554880 -15.099 2.000 69 + 69 a -0.552200 -15.026 2.000 70 + 70 a -0.548522 -14.926 2.000 71 + 71 a -0.545029 -14.831 2.000 72 + 72 a -0.535510 -14.572 2.000 73 + 73 a -0.517383 -14.079 2.000 74 + 74 a -0.505442 -13.754 2.000 75 + 75 a -0.495784 -13.491 2.000 76 + 76 a -0.485131 -13.201 2.000 77 + 77 a -0.477825 -13.002 2.000 78 + 78 a -0.470941 -12.815 2.000 79 + 79 a -0.463503 -12.613 2.000 80 + 80 a -0.455209 -12.387 2.000 81 + 81 a -0.439142 -11.950 2.000 82 + 82 a -0.437926 -11.917 2.000 83 + 83 a -0.431746 -11.748 2.000 84 + 84 a -0.428196 -11.652 2.000 85 + 85 a -0.428006 -11.647 2.000 86 + 86 a -0.422095 -11.486 2.000 87 + 87 a -0.420140 -11.433 2.000 88 + 88 a -0.412757 -11.232 2.000 89 + 89 a -0.410377 -11.167 2.000 90 + 90 a -0.406190 -11.053 2.000 91 + 91 a -0.404210 -10.999 2.000 92 + 92 a -0.398254 -10.837 2.000 93 + 93 a -0.393796 -10.716 2.000 94 + 94 a -0.391128 -10.643 2.000 95 + 95 a -0.389134 -10.589 2.000 96 + 96 a -0.384266 -10.456 2.000 97 + 97 a -0.382149 -10.399 2.000 98 + 98 a -0.378789 -10.307 2.000 99 + 99 a -0.378059 -10.288 2.000 100 + 100 a -0.377482 -10.272 2.000 101 + 101 a -0.376221 -10.237 2.000 102 + 102 a -0.375103 -10.207 2.000 103 + 103 a -0.352699 -9.597 2.000 104 + 104 a -0.345922 -9.413 2.000 105 + 105 a -0.344125 -9.364 2.000 106 + 106 a -0.341688 -9.298 2.000 107 + 107 a -0.337547 -9.185 2.000 108 + 108 a -0.335705 -9.135 2.000 109 + 109 a -0.331954 -9.033 2.000 110 + 110 a -0.327178 -8.903 2.000 111 + 111 a -0.323942 -8.815 2.000 112 + 112 a -0.321969 -8.761 2.000 113 + 113 a -0.318751 -8.674 2.000 114 + 114 a -0.312205 -8.496 2.000 115 + 115 a -0.312070 -8.492 2.000 116 + 116 a -0.307814 -8.376 2.000 117 + 117 a -0.306108 -8.330 2.000 118 + 118 a -0.304500 -8.286 2.000 119 + 119 a -0.299392 -8.147 2.000 120 + 120 a -0.293335 -7.982 2.000 121 + 121 a -0.290669 -7.910 2.000 122 + 122 a -0.275649 -7.501 2.000 123 + 123 a -0.265685 -7.230 2.000 124 + 124 a -0.251366 -6.840 2.000 125 + 125 a -0.247960 -6.747 2.000 126 + 126 a -0.245940 -6.692 2.000 127 + 127 a -0.240077 -6.533 2.000 128 + 128 a -0.236704 -6.441 2.000 129 + 129 a -0.235707 -6.414 2.000 130 + 130 a -0.234786 -6.389 2.000 131 + 131 a -0.232654 -6.331 2.000 132 + 132 a -0.230427 -6.270 2.000 133 + 133 a -0.223706 -6.087 2.000 134 + 134 a -0.213362 -5.806 2.000 135 + 135 a -0.104429 -2.842 0.000 136 + 136 a -0.087963 -2.394 0.000 137 + 137 a -0.069824 -1.900 0.000 138 + 138 a -0.055177 -1.501 0.000 139 + 139 a -0.053498 -1.456 0.000 140 + 140 a -0.051959 -1.414 0.000 141 + 141 a -0.049266 -1.341 0.000 142 + 142 a -0.046396 -1.262 0.000 143 + 143 a -0.037954 -1.033 0.000 144 + 144 a -0.005686 -0.155 0.000 145 + 145 a 0.002117 0.058 0.000 Orbital occupation is: 134 a ( 2) Total number electrons: 268.0 Optical excitations Iteration: 1, roots left: 2, convergence: 1.98E+00 at root: 1, time: 0.6m Iteration: 2, roots left: 2, convergence: 4.36E-03 at root: 2, time: 0.6m Iteration: 3, roots left: 2, convergence: 4.89E-03 at root: 2, time: 0.6m Iteration: 4, roots left: 2, convergence: 6.12E-04 at root: 2, time: 0.7m Iteration: 5, roots left: 2, convergence: 5.03E-04 at root: 2, time: 0.7m Iteration: 6, roots left: 2, convergence: 1.16E-03 at root: 2, time: 0.7m Iteration: 7, roots left: 1, convergence: 2.59E-04 at root: 2, time: 0.7m Iteration: 8, roots left: 1, convergence: 2.30E-04 at root: 2, time: 0.8m Iteration: 9, roots left: 1, convergence: 7.51E-05 at root: 2, time: 0.8m Iteration: 10, roots left: 1, convergence: 9.51E-05 at root: 2, time: 0.8m Iteration: 11, roots left: 1, convergence: 3.41E-05 at root: 2, time: 0.8m Iteration: 12, roots left: 0, convergence: 5.05E-06 at root: 2, time: 0.8m TDDFT excitations singlet_alda Summary of 2 lowest TDDFT excitations: singlet_alda From To TD-ex[eV] KS-ex[eV] TD-ex[nm] KS-ex[nm] [Ha] f_osc 134 -> 135 3.20 2.96 387. 418. 0.117759 0.125733 133 -> 135 3.40 3.25 365. 382. 0.124824 0.015179 df binding energy -11.8063939Ha -321.26846eV -7408.772kcal/mol Energy components: Sum of atomic energies = -1970.0138667Ha Kinetic = -16.7360568Ha Electrostatic = -2.9768236Ha Exchange-correlation = 4.5686113Ha Spin polarization = 3.2201162Ha TDDFT excitation energy = 0.1177589Ha Total Energy Binding E Time Iter Ef -1981.820261Ha -11.8063939Ha 0.9m 15 Diel. energy -0.037843 -0.037843 ============================================================================= DMol3/COSMO Results cosmo energy [Hartree atomic units] [eV] [kcal/mol] Total energy = -1981.820261 Total energy + OC corr. = -1981.820261 Dielectric (solvation) energy = -0.037843 -1.030 -23.75 Diel. energy + OC corr. = -0.037843 -1.030 -23.75 Surface area of cavity [au] = 1686.014 Total Volume of cavity [au] = 3721.052 Surface area of cavity [A**2] = 472.131969 Total Volume of cavity [A**3] = 551.403078 screening charge cosmo = 0.00000 corrected total = 0.00000 ============================================================================= Calculating forces for TDDFT excitation with energy 0.117759 Ha Using finite displacements Atom Coordinate Displ. (a0) Energy (Ha) 1 1 -0.010000 -1981.8202359 1 1 0.010000 -1981.8202199 1 2 -0.010000 -1981.8202630 1 2 0.010000 -1981.8202235 1 3 -0.010000 -1981.8202671 1 3 0.010000 -1981.8202066 2 1 -0.010000 -1981.8202337 2 1 0.010000 -1981.8202256 2 2 -0.010000 -1981.8202488 2 2 0.010000 -1981.8202311 2 3 -0.010000 -1981.8202329 2 3 0.010000 -1981.8202384 3 1 -0.010000 -1981.8202418 3 1 0.010000 -1981.8202054 3 2 -0.010000 -1981.8202458 3 2 0.010000 -1981.8202375 3 3 -0.010000 -1981.8202648 3 3 0.010000 -1981.8202122 4 1 -0.010000 -1981.8201886 4 1 0.010000 -1981.8202753 4 2 -0.010000 -1981.8202154 4 2 0.010000 -1981.8202659 4 3 -0.010000 -1981.8201410 4 3 0.010000 -1981.8203421 5 1 -0.010000 -1981.8202637 5 1 0.010000 -1981.8201960 5 2 -0.010000 -1981.8202488 5 2 0.010000 -1981.8202318 5 3 -0.010000 -1981.8202742 5 3 0.010000 -1981.8201999 6 1 -0.010000 -1981.8202197 6 1 0.010000 -1981.8202309 6 2 -0.010000 -1981.8202084 6 2 0.010000 -1981.8202712 6 3 -0.010000 -1981.8202186 6 3 0.010000 -1981.8202603 7 1 -0.010000 -1981.8201934 7 1 0.010000 -1981.8202870 7 2 -0.010000 -1981.8207648 7 2 0.010000 -1981.8196957 7 3 -0.010000 -1981.8201195 7 3 0.010000 -1981.8203760 8 1 -0.010000 -1981.8206942 8 1 0.010000 -1981.8198060 8 2 -0.010000 -1981.8199437 8 2 0.010000 -1981.8204920 8 3 -0.010000 -1981.8207655 8 3 0.010000 -1981.8197440 9 1 -0.010000 -1981.8202444 9 1 0.010000 -1981.8202620 9 2 -0.010000 -1981.8205294 9 2 0.010000 -1981.8199190 9 3 -0.010000 -1981.8201747 9 3 0.010000 -1981.8203429 10 1 -0.010000 -1981.8200543 10 1 0.010000 -1981.8204511 10 2 -0.010000 -1981.8199291 10 2 0.010000 -1981.8205167 10 3 -0.010000 -1981.8201037 10 3 0.010000 -1981.8204224 11 1 -0.010000 -1981.8198170 11 1 0.010000 -1981.8205993 11 2 -0.010000 -1981.8202798 11 2 0.010000 -1981.8201536 11 3 -0.010000 -1981.8198640 11 3 0.010000 -1981.8205958 12 1 -0.010000 -1981.8204882 12 1 0.010000 -1981.8200056 12 2 -0.010000 -1981.8201458 12 2 0.010000 -1981.8203495 12 3 -0.010000 -1981.8205151 12 3 0.010000 -1981.8199680 13 1 -0.010000 -1981.8200472 13 1 0.010000 -1981.8204275 13 2 -0.010000 -1981.8201496 13 2 0.010000 -1981.8203151 13 3 -0.010000 -1981.8200233 13 3 0.010000 -1981.8204559 14 1 -0.010000 -1981.8202624 14 1 0.010000 -1981.8202007 14 2 -0.010000 -1981.8203479 14 2 0.010000 -1981.8201206 14 3 -0.010000 -1981.8202901 14 3 0.010000 -1981.8202116 15 1 -0.010000 -1981.8203358 15 1 0.010000 -1981.8201559 15 2 -0.010000 -1981.8201401 15 2 0.010000 -1981.8203381 15 3 -0.010000 -1981.8203066 15 3 0.010000 -1981.8201577 16 1 -0.010000 -1981.8201310 16 1 0.010000 -1981.8203141 16 2 -0.010000 -1981.8201608 16 2 0.010000 -1981.8202948 16 3 -0.010000 -1981.8202053 16 3 0.010000 -1981.8202919 17 1 -0.010000 -1981.8201765 17 1 0.010000 -1981.8202705 17 2 -0.010000 -1981.8202882 17 2 0.010000 -1981.8201714 17 3 -0.010000 -1981.8202605 17 3 0.010000 -1981.8202397 18 1 -0.010000 -1981.8202027 18 1 0.010000 -1981.8202598 18 2 -0.010000 -1981.8201965 18 2 0.010000 -1981.8202580 18 3 -0.010000 -1981.8202418 18 3 0.010000 -1981.8202606 19 1 -0.010000 -1981.8202899 19 1 0.010000 -1981.8201545 19 2 -0.010000 -1981.8203105 19 2 0.010000 -1981.8201514 19 3 -0.010000 -1981.8202779 19 3 0.010000 -1981.8202255 20 1 -0.010000 -1981.8202976 20 1 0.010000 -1981.8201523 20 2 -0.010000 -1981.8201508 20 2 0.010000 -1981.8203237 20 3 -0.010000 -1981.8202537 20 3 0.010000 -1981.8202669 21 1 -0.010000 -1981.8201803 21 1 0.010000 -1981.8203082 21 2 -0.010000 -1981.8202594 21 2 0.010000 -1981.8202251 21 3 -0.010000 -1981.8201136 21 3 0.010000 -1981.8203584 22 1 -0.010000 -1981.8202862 22 1 0.010000 -1981.8202059 22 2 -0.010000 -1981.8201614 22 2 0.010000 -1981.8203181 22 3 -0.010000 -1981.8202063 22 3 0.010000 -1981.8202486 23 1 -0.010000 -1981.8202184 23 1 0.010000 -1981.8202675 23 2 -0.010000 -1981.8202469 23 2 0.010000 -1981.8202251 23 3 -0.010000 -1981.8202079 23 3 0.010000 -1981.8202525 24 1 -0.010000 -1981.8202875 24 1 0.010000 -1981.8201985 24 2 -0.010000 -1981.8202070 24 2 0.010000 -1981.8202614 24 3 -0.010000 -1981.8203189 24 3 0.010000 -1981.8201374 25 1 -0.010000 -1981.8201972 25 1 0.010000 -1981.8202913 25 2 -0.010000 -1981.8203426 25 2 0.010000 -1981.8201351 25 3 -0.010000 -1981.8202667 25 3 0.010000 -1981.8201869 26 1 -0.010000 -1981.8202478 26 1 0.010000 -1981.8202492 26 2 -0.010000 -1981.8202603 26 2 0.010000 -1981.8202539 26 3 -0.010000 -1981.8202508 26 3 0.010000 -1981.8202574 27 1 -0.010000 -1981.8202608 27 1 0.010000 -1981.8202540 27 2 -0.010000 -1981.8202527 27 2 0.010000 -1981.8202506 27 3 -0.010000 -1981.8202540 27 3 0.010000 -1981.8202469 28 1 -0.010000 -1981.8202404 28 1 0.010000 -1981.8202495 28 2 -0.010000 -1981.8202507 28 2 0.010000 -1981.8202620 28 3 -0.010000 -1981.8202514 28 3 0.010000 -1981.8202641 29 1 -0.010000 -1981.8202531 29 1 0.010000 -1981.8202611 29 2 -0.010000 -1981.8202535 29 2 0.010000 -1981.8202502 29 3 -0.010000 -1981.8202508 29 3 0.010000 -1981.8202494 30 1 -0.010000 -1981.8202509 30 1 0.010000 -1981.8202398 30 2 -0.010000 -1981.8202610 30 2 0.010000 -1981.8202520 30 3 -0.010000 -1981.8202600 30 3 0.010000 -1981.8202552 31 1 -0.010000 -1981.8202430 31 1 0.010000 -1981.8202449 31 2 -0.010000 -1981.8202436 31 2 0.010000 -1981.8202595 31 3 -0.010000 -1981.8202662 31 3 0.010000 -1981.8202452 32 1 -0.010000 -1981.8202499 32 1 0.010000 -1981.8202386 32 2 -0.010000 -1981.8202567 32 2 0.010000 -1981.8202496 32 3 -0.010000 -1981.8202625 32 3 0.010000 -1981.8202523 33 1 -0.010000 -1981.8202569 33 1 0.010000 -1981.8202580 33 2 -0.010000 -1981.8202513 33 2 0.010000 -1981.8202363 33 3 -0.010000 -1981.8202613 33 3 0.010000 -1981.8202543 34 1 -0.010000 -1981.8202409 34 1 0.010000 -1981.8202429 34 2 -0.010000 -1981.8202561 34 2 0.010000 -1981.8202501 34 3 -0.010000 -1981.8202580 34 3 0.010000 -1981.8202564 35 1 -0.010000 -1981.8202376 35 1 0.010000 -1981.8202708 35 2 -0.010000 -1981.8202506 35 2 0.010000 -1981.8202550 35 3 -0.010000 -1981.8202556 35 3 0.010000 -1981.8202798 36 1 -0.010000 -1981.8202636 36 1 0.010000 -1981.8202499 36 2 -0.010000 -1981.8202588 36 2 0.010000 -1981.8202408 36 3 -0.010000 -1981.8202500 36 3 0.010000 -1981.8202538 37 1 -0.010000 -1981.8202620 37 1 0.010000 -1981.8202543 37 2 -0.010000 -1981.8202577 37 2 0.010000 -1981.8202585 37 3 -0.010000 -1981.8202511 37 3 0.010000 -1981.8202372 38 1 -0.010000 -1981.8202627 38 1 0.010000 -1981.8202430 38 2 -0.010000 -1981.8202482 38 2 0.010000 -1981.8202539 38 3 -0.010000 -1981.8202575 38 3 0.010000 -1981.8202526 39 1 -0.010000 -1981.8202606 39 1 0.010000 -1981.8202526 39 2 -0.010000 -1981.8202422 39 2 0.010000 -1981.8202578 39 3 -0.010000 -1981.8202479 39 3 0.010000 -1981.8202563 40 1 -0.010000 -1981.8202561 40 1 0.010000 -1981.8202592 40 2 -0.010000 -1981.8202621 40 2 0.010000 -1981.8202540 40 3 -0.010000 -1981.8202367 40 3 0.010000 -1981.8202501 41 1 -0.010000 -1981.8201789 41 1 0.010000 -1981.8202897 41 2 -0.010000 -1981.8202014 41 2 0.010000 -1981.8202597 41 3 -0.010000 -1981.8202280 41 3 0.010000 -1981.8202514 42 1 -0.010000 -1981.8203222 42 1 0.010000 -1981.8201797 42 2 -0.010000 -1981.8200146 42 2 0.010000 -1981.8204691 42 3 -0.010000 -1981.8203156 42 3 0.010000 -1981.8201685 43 1 -0.010000 -1981.8203385 43 1 0.010000 -1981.8201055 43 2 -0.010000 -1981.8204357 43 2 0.010000 -1981.8200433 43 3 -0.010000 -1981.8203146 43 3 0.010000 -1981.8201516 44 1 -0.010000 -1981.8202203 44 1 0.010000 -1981.8202523 44 2 -0.010000 -1981.8202345 44 2 0.010000 -1981.8202491 44 3 -0.010000 -1981.8202359 44 3 0.010000 -1981.8202425 45 1 -0.010000 -1981.8202397 45 1 0.010000 -1981.8202257 45 2 -0.010000 -1981.8202433 45 2 0.010000 -1981.8202352 45 3 -0.010000 -1981.8202314 45 3 0.010000 -1981.8202350 46 1 -0.010000 -1981.8202409 46 1 0.010000 -1981.8202291 46 2 -0.010000 -1981.8202316 46 2 0.010000 -1981.8202443 46 3 -0.010000 -1981.8202252 46 3 0.010000 -1981.8202411 47 1 -0.010000 -1981.8202292 47 1 0.010000 -1981.8202415 47 2 -0.010000 -1981.8202342 47 2 0.010000 -1981.8202435 47 3 -0.010000 -1981.8202288 47 3 0.010000 -1981.8202412 48 1 -0.010000 -1981.8202354 48 1 0.010000 -1981.8202321 48 2 -0.010000 -1981.8202357 48 2 0.010000 -1981.8202433 48 3 -0.010000 -1981.8202377 48 3 0.010000 -1981.8202299 49 1 -0.010000 -1981.8202371 49 1 0.010000 -1981.8202341 49 2 -0.010000 -1981.8202381 49 2 0.010000 -1981.8202391 49 3 -0.010000 -1981.8202308 49 3 0.010000 -1981.8202363 50 1 -0.010000 -1981.8202331 50 1 0.010000 -1981.8202313 50 2 -0.010000 -1981.8202317 50 2 0.010000 -1981.8202320 50 3 -0.010000 -1981.8202355 50 3 0.010000 -1981.8202335 51 1 -0.010000 -1981.8202492 51 1 0.010000 -1981.8202601 51 2 -0.010000 -1981.8201956 51 2 0.010000 -1981.8202946 51 3 -0.010000 -1981.8202486 51 3 0.010000 -1981.8202449 52 1 -0.010000 -1981.8201612 52 1 0.010000 -1981.8202500 52 2 -0.010000 -1981.8201893 52 2 0.010000 -1981.8202633 52 3 -0.010000 -1981.8202271 52 3 0.010000 -1981.8202360 53 1 -0.010000 -1981.8202622 53 1 0.010000 -1981.8202500 53 2 -0.010000 -1981.8202600 53 2 0.010000 -1981.8202390 53 3 -0.010000 -1981.8202683 53 3 0.010000 -1981.8202391 54 1 -0.010000 -1981.8202653 54 1 0.010000 -1981.8202500 54 2 -0.010000 -1981.8202471 54 2 0.010000 -1981.8202456 54 3 -0.010000 -1981.8202653 54 3 0.010000 -1981.8202436 55 1 -0.010000 -1981.8202432 55 1 0.010000 -1981.8202441 55 2 -0.010000 -1981.8202664 55 2 0.010000 -1981.8202496 55 3 -0.010000 -1981.8202562 55 3 0.010000 -1981.8202589 56 1 -0.010000 -1981.8202459 56 1 0.010000 -1981.8202489 56 2 -0.010000 -1981.8202614 56 2 0.010000 -1981.8202500 56 3 -0.010000 -1981.8202542 56 3 0.010000 -1981.8202572 57 1 -0.010000 -1981.8202563 57 1 0.010000 -1981.8202527 57 2 -0.010000 -1981.8202508 57 2 0.010000 -1981.8202496 57 3 -0.010000 -1981.8202513 57 3 0.010000 -1981.8202580 58 1 -0.010000 -1981.8202473 58 1 0.010000 -1981.8202481 58 2 -0.010000 -1981.8202547 58 2 0.010000 -1981.8202565 58 3 -0.010000 -1981.8202561 58 3 0.010000 -1981.8202557 59 1 -0.010000 -1981.8202449 59 1 0.010000 -1981.8202639 59 2 -0.010000 -1981.8202490 59 2 0.010000 -1981.8202513 59 3 -0.010000 -1981.8202610 59 3 0.010000 -1981.8202477 60 1 -0.010000 -1981.8202579 60 1 0.010000 -1981.8202564 60 2 -0.010000 -1981.8202485 60 2 0.010000 -1981.8202516 60 3 -0.010000 -1981.8202529 60 3 0.010000 -1981.8202542 61 1 -0.010000 -1981.8202475 61 1 0.010000 -1981.8202501 61 2 -0.010000 -1981.8202533 61 2 0.010000 -1981.8202536 61 3 -0.010000 -1981.8202549 61 3 0.010000 -1981.8202600 62 1 -0.010000 -1981.8202531 62 1 0.010000 -1981.8202495 62 2 -0.010000 -1981.8202549 62 2 0.010000 -1981.8202518 62 3 -0.010000 -1981.8202555 62 3 0.010000 -1981.8202548 ========================================= Done calculating TDDFT forces Excitation energy: 0.117759 Ha Ground state dissociation energy: -11.924153 Ha Total energy for optimization: -1981.820261 Ha df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df C -8.504370 -4.535643 -7.909888 0.000799 0.001978 0.003025 df C -6.099531 -5.498579 -8.446220 0.000403 0.000886 -0.000272 df C -4.001941 -4.675765 -7.077132 0.001822 0.000413 0.002628 df C -4.278990 -2.833389 -5.189102 -0.004336 -0.002524 -0.010052 df C -6.706866 -1.921739 -4.616200 0.003383 0.000852 0.003715 df C -8.807285 -2.759628 -5.980048 -0.000562 -0.003140 -0.002085 df C -2.063880 -1.883362 -3.733131 -0.004680 0.053455 -0.012827 df C -0.699519 -3.829627 -2.202938 0.044405 -0.027416 0.051075 df O -1.256227 -6.073638 -2.237118 -0.000882 0.030522 -0.008409 df N -1.226529 0.427819 -3.520863 -0.019837 -0.029381 -0.015934 df O 1.225273 -2.813518 -0.786680 -0.039114 0.006311 -0.036590 df N 2.644404 -4.767683 0.471862 0.024130 -0.010187 0.027354 df C 4.095902 -3.828765 2.224282 -0.019017 -0.008275 -0.021627 df C 4.151079 -1.173700 3.122843 0.003085 0.011362 0.003925 df C 5.861213 -5.710755 3.337628 0.008996 -0.009895 0.007448 df C 6.492245 0.046916 3.435059 -0.009153 -0.006700 -0.004332 df C 6.591865 2.559469 4.231396 -0.004700 0.005842 0.001038 df C 4.362708 3.865829 4.776046 -0.002851 -0.003078 -0.000943 df C 2.030086 2.650844 4.514595 0.006766 0.007954 0.002620 df C 1.919087 0.154043 3.684491 0.007265 -0.008648 -0.000664 df C 6.558079 -5.572170 5.899477 -0.006397 0.001714 -0.012238 df C 8.178008 -7.375371 6.940384 0.004016 -0.007838 -0.002116 df C 9.130188 -9.334414 5.441793 -0.002452 0.001088 -0.002227 df C 8.459457 -9.477223 2.887285 0.004452 -0.002719 0.009073 df C 6.833746 -7.687846 1.842815 -0.004704 0.010375 0.003992 df H -10.133591 -5.166234 -9.001351 -0.000067 0.000321 -0.000330 df H -5.858909 -6.899219 -9.937325 0.000339 0.000105 0.000358 df H -2.132929 -5.428191 -7.502590 -0.000455 -0.000567 -0.000632 df H -6.951567 -0.552871 -3.094612 -0.000399 0.000167 0.000069 df H -10.677378 -2.023700 -5.524666 0.000555 0.000450 0.000239 df H 8.235621 -0.971807 3.021843 -0.000093 -0.000798 0.001050 df H 8.416243 3.494933 4.436476 0.000564 0.000355 0.000514 df H 4.436699 5.828546 5.403120 -0.000055 0.000753 0.000348 df H 0.284322 3.659173 4.942144 -0.000098 0.000301 0.000080 df H 0.096720 -0.778659 3.485103 -0.001658 -0.000224 -0.001208 df H 5.818095 -4.054452 7.078159 0.000681 0.000896 -0.000191 df H 8.689826 -7.259373 8.932586 0.000386 -0.000039 0.000692 df H 10.405611 -10.733531 6.256330 0.000988 -0.000285 0.000243 df H 9.209469 -10.990153 1.706209 0.000396 -0.000783 -0.000418 df H 6.324676 -7.775155 -0.149380 -0.000154 0.000401 -0.000673 df C -3.395291 2.289155 -7.324423 -0.005537 -0.002913 -0.001168 df N -2.084732 2.393537 -4.862022 0.007123 -0.022728 0.007358 df S -0.478735 5.149868 -4.083018 0.011649 0.019619 0.008149 df C -1.646039 5.910339 -1.030967 -0.001596 -0.000734 -0.000331 df C -0.350898 7.824358 0.253360 0.000700 0.000404 -0.000176 df C -1.301218 8.697033 2.547950 0.000592 -0.000633 -0.000792 df C -3.520677 7.685958 3.592555 -0.000615 -0.000465 -0.000618 df C -4.757906 5.741661 2.277554 0.000165 -0.000377 0.000390 df C -3.855749 4.860305 -0.036496 0.000151 -0.000047 -0.000274 df C -4.563354 8.675271 6.043189 0.000091 -0.000014 0.000102 df O -1.394374 7.047208 -5.873589 -0.000545 -0.004951 0.000187 df O 2.227521 4.663842 -3.919794 -0.004441 -0.003700 -0.000443 df H -2.620424 0.711920 -8.419848 0.000613 0.001050 0.001463 df H -3.028485 4.064492 -8.312994 0.000766 0.000074 0.001087 df H -5.438466 2.046860 -7.076659 -0.000047 0.000842 -0.000136 df H 1.360837 8.646029 -0.541934 -0.000150 0.000568 -0.000148 df H -0.307351 10.210158 3.534664 0.000179 0.000062 -0.000336 df H -6.466612 4.904986 3.071428 -0.000040 -0.000087 0.000022 df H -4.856048 3.363638 -1.031459 -0.000953 -0.000113 0.000665 df H -5.135596 7.124321 7.298628 0.000072 -0.000156 -0.000065 df H -6.259098 9.831533 5.698307 -0.000128 -0.000015 -0.000253 df H -3.178412 9.856119 7.032886 0.000176 0.000156 0.000035 ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 C -4.500319 -2.400159 -4.185733 2 C -3.227733 -2.909723 -4.469547 3 C -2.117736 -2.474309 -3.745057 4 C -2.264344 -1.499365 -2.745955 5 C -3.549121 -1.016941 -2.442788 6 C -4.660614 -1.460332 -3.164505 7 C -1.092158 -0.996632 -1.975488 8 C -0.370170 -2.026551 -1.165745 9 O -0.664767 -3.214031 -1.183832 10 N -0.649051 0.226392 -1.863161 11 O 0.648387 -1.488850 -0.416293 12 N 1.399358 -2.522949 0.249699 13 C 2.167458 -2.026095 1.177039 14 C 2.196657 -0.621095 1.652538 15 C 3.101620 -3.022001 1.766196 16 C 3.435548 0.024827 1.817755 17 C 3.488265 1.354413 2.239158 18 C 2.308646 2.045708 2.527375 19 C 1.074275 1.402766 2.389021 20 C 1.015537 0.081516 1.949749 21 C 3.470386 -2.948665 3.121869 22 C 4.327616 -3.902878 3.672693 23 C 4.831488 -4.939559 2.879673 24 C 4.476552 -5.015130 1.527886 25 C 3.616263 -4.068233 0.975175 26 H -5.362466 -2.733853 -4.763310 27 H -3.100401 -3.650910 -5.258606 28 H -1.128698 -2.872475 -3.970200 29 H -3.678611 -0.292567 -1.637598 30 H -5.650225 -1.070896 -2.923527 31 H 4.358103 -0.514258 1.599090 32 H 4.453684 1.849439 2.347682 33 H 2.347800 3.084333 2.859208 34 H 0.150457 1.936351 2.615270 35 H 0.051182 -0.412049 1.844237 36 H 3.078803 -2.145524 3.745600 37 H 4.598458 -3.841495 4.726921 38 H 5.506412 -5.679940 3.310708 39 H 4.873441 -5.815738 0.902887 40 H 3.346874 -4.114435 -0.079048 41 C -1.796711 1.211368 -3.875918 42 N -1.103193 1.266605 -2.572871 43 S -0.253336 2.725193 -2.160640 44 C -0.871046 3.127616 -0.545564 45 C -0.185687 4.140472 0.134072 46 C -0.688575 4.602271 1.348317 47 C -1.863062 4.067234 1.901098 48 C -2.517775 3.038356 1.205230 49 C -2.040374 2.571962 -0.019313 50 C -2.414823 4.590756 3.197918 51 O -0.737871 3.729222 -3.108169 52 O 1.178753 2.467999 -2.074266 53 H -1.386668 0.376732 -4.455592 54 H -1.602605 2.150837 -4.399047 55 H -2.877912 1.083152 -3.744807 56 H 0.720124 4.575281 -0.286779 57 H -0.162643 5.402983 1.870464 58 H -3.421984 2.595607 1.625330 59 H -2.569710 1.779961 -0.545825 60 H -2.717641 3.770028 3.862268 61 H -3.312172 5.202623 3.015414 62 H -1.681943 5.215634 3.721643 ---------------------------------------------------------------------- Geometry optimization: predicted energy change is -0.006392 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.306866 Norm of Displacement of Cartesian Coordinates: 1.176596 opt== Cycle Total Energy Energy change Max Gradient Max Displacement opt== tolerance:....... 0.0000200 0.002117 0.009449 opt== 1 -1981.8202606 0.0000000 0.053455 0.286340 Step 1 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.118064E+02 | 0.200000E-04 | Ha | No | <-- DELOC | |F|max | 0.534552E-01 | 0.211671E-02 | au | No | <-- DELOC | |dR|max | 0.286340E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC cubic simple grid used for COSMO Warning: small cosmo segm dist 14 359 378 4.4544 2.1663 0.9268 0.0947 0.4822 Warning: small cosmo segm dist 16 378 359 4.5352 2.2064 0.9559 0.0947 0.4566 Warning: small cosmo segm dist 41 953 120 -5.5836 -0.0049 -9.7045 0.2320 0.8625 Total Energy Binding E Cnvgnce Time Iter Ef -1981.919022Ha -11.9051550Ha 9.22E-03 283.6m 1 Ef -1981.934950Ha -11.9210835Ha 7.35E-03 283.6m 2 Ef -1981.935326Ha -11.9214594Ha 4.61E-03 283.6m 3 Ef -1981.935205Ha -11.9213383Ha 1.67E-03 283.7m 4 Ef -1981.934959Ha -11.9210922Ha 5.02E-04 283.7m 5 Ef -1981.934896Ha -11.9210290Ha 1.98E-04 283.7m 6 Ef -1981.934880Ha -11.9210137Ha 6.88E-05 283.8m 7 Ef -1981.934876Ha -11.9210095Ha 3.24E-05 283.8m 8 Ef -1981.934873Ha -11.9210066Ha 1.17E-05 283.9m 9 Ef -1981.934873Ha -11.9210063Ha 5.34E-06 283.9m 10 Message: SCF converged Smearing energy -kTS_e= 0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.21073Ha -5.734eV Energy of Lowest Unoccupied Molecular Orbital: -0.11362Ha -3.092eV HOMO is orbital number 134 LUMO is orbital number 135 state eigenvalue occupation (au) (ev) 1 + 1 a -88.240672 -2401.152 2.000 2 + 2 a -18.823493 -512.214 2.000 3 + 3 a -18.769217 -510.737 2.000 4 + 4 a -18.766431 -510.661 2.000 5 + 5 a -18.752748 -510.288 2.000 6 + 6 a -14.078850 -383.105 2.000 7 + 7 a -14.049441 -382.305 2.000 8 + 8 a -14.037712 -381.986 2.000 9 + 9 a -10.015713 -272.542 2.000 10 + 10 a -9.949689 -270.745 2.000 11 + 11 a -9.939572 -270.470 2.000 12 + 12 a -9.925803 -270.095 2.000 13 + 13 a -9.918758 -269.903 2.000 14 + 14 a -9.906874 -269.580 2.000 15 + 15 a -9.906586 -269.572 2.000 16 + 16 a -9.906259 -269.563 2.000 17 + 17 a -9.904988 -269.529 2.000 18 + 18 a -9.903859 -269.498 2.000 19 + 19 a -9.903778 -269.496 2.000 20 + 20 a -9.895441 -269.269 2.000 21 + 21 a -9.895189 -269.262 2.000 22 + 22 a -9.894831 -269.252 2.000 23 + 23 a -9.892574 -269.191 2.000 24 + 24 a -9.892297 -269.183 2.000 25 + 25 a -9.892095 -269.178 2.000 26 + 26 a -9.890656 -269.139 2.000 27 + 27 a -9.890625 -269.138 2.000 28 + 28 a -9.890491 -269.134 2.000 29 + 29 a -9.890269 -269.128 2.000 30 + 30 a -9.890008 -269.121 2.000 31 + 31 a -9.889853 -269.117 2.000 32 + 32 a -9.889414 -269.105 2.000 33 + 33 a -9.888550 -269.081 2.000 34 + 34 a -9.887979 -269.066 2.000 35 + 35 a -9.887642 -269.057 2.000 36 + 36 a -9.886531 -269.026 2.000 37 + 37 a -9.876592 -268.756 2.000 38 + 38 a -7.842676 -213.410 2.000 39 + 39 a -5.863857 -159.564 2.000 40 + 40 a -5.862194 -159.518 2.000 41 + 41 a -5.860878 -159.483 2.000 42 + 42 a -1.045189 -28.441 2.000 43 + 43 a -1.035061 -28.165 2.000 44 + 44 a -0.957107 -26.044 2.000 45 + 45 a -0.947867 -25.793 2.000 46 + 46 a -0.937447 -25.509 2.000 47 + 47 a -0.830825 -22.608 2.000 48 + 48 a -0.807091 -21.962 2.000 49 + 49 a -0.801857 -21.820 2.000 50 + 50 a -0.783373 -21.317 2.000 51 + 51 a -0.782642 -21.297 2.000 52 + 52 a -0.774719 -21.081 2.000 53 + 53 a -0.730160 -19.869 2.000 54 + 54 a -0.707200 -19.244 2.000 55 + 55 a -0.700848 -19.071 2.000 56 + 56 a -0.693569 -18.873 2.000 57 + 57 a -0.684733 -18.633 2.000 58 + 58 a -0.683085 -18.588 2.000 59 + 59 a -0.682145 -18.562 2.000 60 + 60 a -0.678265 -18.457 2.000 61 + 61 a -0.673964 -18.340 2.000 62 + 62 a -0.654057 -17.798 2.000 63 + 63 a -0.627507 -17.075 2.000 64 + 64 a -0.597189 -16.250 2.000 65 + 65 a -0.574037 -15.620 2.000 66 + 66 a -0.567550 -15.444 2.000 67 + 67 a -0.567133 -15.432 2.000 68 + 68 a -0.555293 -15.110 2.000 69 + 69 a -0.552631 -15.038 2.000 70 + 70 a -0.548586 -14.928 2.000 71 + 71 a -0.543916 -14.801 2.000 72 + 72 a -0.536010 -14.586 2.000 73 + 73 a -0.517538 -14.083 2.000 74 + 74 a -0.507671 -13.814 2.000 75 + 75 a -0.495900 -13.494 2.000 76 + 76 a -0.486545 -13.240 2.000 77 + 77 a -0.478027 -13.008 2.000 78 + 78 a -0.471260 -12.824 2.000 79 + 79 a -0.463863 -12.622 2.000 80 + 80 a -0.455081 -12.383 2.000 81 + 81 a -0.439480 -11.959 2.000 82 + 82 a -0.438372 -11.929 2.000 83 + 83 a -0.431710 -11.747 2.000 84 + 84 a -0.428681 -11.665 2.000 85 + 85 a -0.428312 -11.655 2.000 86 + 86 a -0.421899 -11.480 2.000 87 + 87 a -0.420095 -11.431 2.000 88 + 88 a -0.413421 -11.250 2.000 89 + 89 a -0.410458 -11.169 2.000 90 + 90 a -0.406104 -11.051 2.000 91 + 91 a -0.403368 -10.976 2.000 92 + 92 a -0.398421 -10.842 2.000 93 + 93 a -0.394929 -10.747 2.000 94 + 94 a -0.391388 -10.650 2.000 95 + 95 a -0.388705 -10.577 2.000 96 + 96 a -0.385063 -10.478 2.000 97 + 97 a -0.382152 -10.399 2.000 98 + 98 a -0.380255 -10.347 2.000 99 + 99 a -0.378829 -10.308 2.000 100 + 100 a -0.377835 -10.281 2.000 101 + 101 a -0.376527 -10.246 2.000 102 + 102 a -0.374665 -10.195 2.000 103 + 103 a -0.352850 -9.602 2.000 104 + 104 a -0.345800 -9.410 2.000 105 + 105 a -0.343846 -9.357 2.000 106 + 106 a -0.341517 -9.293 2.000 107 + 107 a -0.337940 -9.196 2.000 108 + 108 a -0.335880 -9.140 2.000 109 + 109 a -0.332183 -9.039 2.000 110 + 110 a -0.328191 -8.931 2.000 111 + 111 a -0.324663 -8.835 2.000 112 + 112 a -0.321984 -8.762 2.000 113 + 113 a -0.319730 -8.700 2.000 114 + 114 a -0.311986 -8.490 2.000 115 + 115 a -0.311811 -8.485 2.000 116 + 116 a -0.307750 -8.374 2.000 117 + 117 a -0.305917 -8.324 2.000 118 + 118 a -0.304680 -8.291 2.000 119 + 119 a -0.299648 -8.154 2.000 120 + 120 a -0.293733 -7.993 2.000 121 + 121 a -0.291209 -7.924 2.000 122 + 122 a -0.273737 -7.449 2.000 123 + 123 a -0.268077 -7.295 2.000 124 + 124 a -0.253633 -6.902 2.000 125 + 125 a -0.247984 -6.748 2.000 126 + 126 a -0.245629 -6.684 2.000 127 + 127 a -0.239358 -6.513 2.000 128 + 128 a -0.237660 -6.467 2.000 129 + 129 a -0.236195 -6.427 2.000 130 + 130 a -0.235013 -6.395 2.000 131 + 131 a -0.233853 -6.363 2.000 132 + 132 a -0.232140 -6.317 2.000 133 + 133 a -0.223440 -6.080 2.000 134 + 134 a -0.210730 -5.734 2.000 135 + 135 a -0.113624 -3.092 0.000 136 + 136 a -0.089652 -2.440 0.000 137 + 137 a -0.069948 -1.903 0.000 138 + 138 a -0.055136 -1.500 0.000 139 + 139 a -0.054381 -1.480 0.000 140 + 140 a -0.053042 -1.443 0.000 141 + 141 a -0.048931 -1.331 0.000 142 + 142 a -0.047152 -1.283 0.000 143 + 143 a -0.036695 -0.999 0.000 144 + 144 a -0.004571 -0.124 0.000 145 + 145 a 0.003199 0.087 0.000 Orbital occupation is: 134 a ( 2) Total number electrons: 268.0 Optical excitations Iteration: 1, roots left: 2, convergence: 1.99E+00 at root: 1, time: 284.0m Iteration: 2, roots left: 2, convergence: 3.17E-03 at root: 2, time: 284.0m Iteration: 3, roots left: 2, convergence: 3.27E-03 at root: 2, time: 284.0m Iteration: 4, roots left: 2, convergence: 1.92E-03 at root: 2, time: 284.0m Iteration: 5, roots left: 2, convergence: 2.53E-03 at root: 2, time: 284.1m Iteration: 6, roots left: 1, convergence: 3.69E-04 at root: 2, time: 284.1m Iteration: 7, roots left: 1, convergence: 5.65E-05 at root: 2, time: 284.1m Iteration: 8, roots left: 1, convergence: 1.98E-05 at root: 2, time: 284.1m Iteration: 9, roots left: 1, convergence: 3.60E-04 at root: 2, time: 284.2m Iteration: 10, roots left: 1, convergence: 4.87E-05 at root: 2, time: 284.2m Iteration: 11, roots left: 1, convergence: 1.78E-04 at root: 2, time: 284.2m Iteration: 12, roots left: 1, convergence: 1.22E-04 at root: 2, time: 284.2m Iteration: 13, roots left: 0, convergence: 2.06E-06 at root: 2, time: 284.3m TDDFT excitations singlet_alda Summary of 2 lowest TDDFT excitations: singlet_alda From To TD-ex[eV] KS-ex[eV] TD-ex[nm] KS-ex[nm] [Ha] f_osc 134 -> 135 2.85 2.64 435. 469. 0.104663 0.111171 133 -> 135 3.28 2.99 378. 415. 0.120692 0.015140 df binding energy -11.8163431Ha -321.53919eV -7415.015kcal/mol Energy components: Sum of atomic energies = -1970.0138667Ha Kinetic = -16.8395958Ha Electrostatic = -2.8599472Ha Exchange-correlation = 4.5584204Ha Spin polarization = 3.2201162Ha TDDFT excitation energy = 0.1046633Ha Total Energy Binding E Time Iter Ef -1981.830210Ha -11.8163431Ha 284.3m 11 Diel. energy -0.037970 -0.037970 ============================================================================= DMol3/COSMO Results cosmo energy [Hartree atomic units] [eV] [kcal/mol] Total energy = -1981.830210 Total energy + OC corr. = -1981.830210 Dielectric (solvation) energy = -0.037970 -1.033 -23.83 Diel. energy + OC corr. = -0.037970 -1.033 -23.83 Surface area of cavity [au] = 1690.495 Total Volume of cavity [au] = 3717.816 Surface area of cavity [A**2] = 473.386773 Total Volume of cavity [A**3] = 550.923447 screening charge cosmo = -0.00000 corrected total = -0.00000 ============================================================================= Calculating forces for TDDFT excitation with energy 0.104663 Ha Using finite displacements Atom Coordinate Displ. (a0) Energy (Ha) 1 1 -0.010000 -1981.8301900 1 1 0.010000 -1981.8301657 1 2 -0.010000 -1981.8301938 1 2 0.010000 -1981.8302010 1 3 -0.010000 -1981.8301970 1 3 0.010000 -1981.8301820 2 1 -0.010000 -1981.8301795 2 1 0.010000 -1981.8301798 2 2 -0.010000 -1981.8302042 2 2 0.010000 -1981.8301890 2 3 -0.010000 -1981.8301813 2 3 0.010000 -1981.8301952 3 1 -0.010000 -1981.8301960 3 1 0.010000 -1981.8301564 3 2 -0.010000 -1981.8301960 3 2 0.010000 -1981.8301908 3 3 -0.010000 -1981.8302036 3 3 0.010000 -1981.8301780 4 1 -0.010000 -1981.8301605 4 1 0.010000 -1981.8302060 4 2 -0.010000 -1981.8301609 4 2 0.010000 -1981.8302226 4 3 -0.010000 -1981.8301751 4 3 0.010000 -1981.8302108 5 1 -0.010000 -1981.8301901 5 1 0.010000 -1981.8301670 5 2 -0.010000 -1981.8302033 5 2 0.010000 -1981.8301817 5 3 -0.010000 -1981.8302031 5 3 0.010000 -1981.8301675 6 1 -0.010000 -1981.8301737 6 1 0.010000 -1981.8301781 6 2 -0.010000 -1981.8301900 6 2 0.010000 -1981.8301950 6 3 -0.010000 -1981.8301832 6 3 0.010000 -1981.8301970 7 1 -0.010000 -1981.8301536 7 1 0.010000 -1981.8302239 7 2 -0.010000 -1981.8305635 7 2 0.010000 -1981.8297912 7 3 -0.010000 -1981.8301504 7 3 0.010000 -1981.8302314 8 1 -0.010000 -1981.8306312 8 1 0.010000 -1981.8297572 8 2 -0.010000 -1981.8300310 8 2 0.010000 -1981.8303056 8 3 -0.010000 -1981.8305702 8 3 0.010000 -1981.8298228 9 1 -0.010000 -1981.8301582 9 1 0.010000 -1981.8302503 9 2 -0.010000 -1981.8302820 9 2 0.010000 -1981.8300687 9 3 -0.010000 -1981.8301531 9 3 0.010000 -1981.8302604 10 1 -0.010000 -1981.8300151 10 1 0.010000 -1981.8303877 10 2 -0.010000 -1981.8300092 10 2 0.010000 -1981.8303412 10 3 -0.010000 -1981.8300413 10 3 0.010000 -1981.8303578 11 1 -0.010000 -1981.8298595 11 1 0.010000 -1981.8305405 11 2 -0.010000 -1981.8302606 11 2 0.010000 -1981.8301298 11 3 -0.010000 -1981.8298714 11 3 0.010000 -1981.8305311 12 1 -0.010000 -1981.8303320 12 1 0.010000 -1981.8300576 12 2 -0.010000 -1981.8300582 12 2 0.010000 -1981.8303288 12 3 -0.010000 -1981.8303814 12 3 0.010000 -1981.8300028 13 1 -0.010000 -1981.8300815 13 1 0.010000 -1981.8302980 13 2 -0.010000 -1981.8301528 13 2 0.010000 -1981.8302311 13 3 -0.010000 -1981.8300660 13 3 0.010000 -1981.8303306 14 1 -0.010000 -1981.8302037 14 1 0.010000 -1981.8301583 14 2 -0.010000 -1981.8302441 14 2 0.010000 -1981.8301213 14 3 -0.010000 -1981.8302244 14 3 0.010000 -1981.8301739 15 1 -0.010000 -1981.8302626 15 1 0.010000 -1981.8301249 15 2 -0.010000 -1981.8301392 15 2 0.010000 -1981.8302334 15 3 -0.010000 -1981.8302276 15 3 0.010000 -1981.8301341 16 1 -0.010000 -1981.8301453 16 1 0.010000 -1981.8302020 16 2 -0.010000 -1981.8301439 16 2 0.010000 -1981.8302133 16 3 -0.010000 -1981.8301869 16 3 0.010000 -1981.8302073 17 1 -0.010000 -1981.8301531 17 1 0.010000 -1981.8301910 17 2 -0.010000 -1981.8301947 17 2 0.010000 -1981.8301642 17 3 -0.010000 -1981.8302011 17 3 0.010000 -1981.8301958 18 1 -0.010000 -1981.8301679 18 1 0.010000 -1981.8301890 18 2 -0.010000 -1981.8301677 18 2 0.010000 -1981.8301848 18 3 -0.010000 -1981.8302009 18 3 0.010000 -1981.8301967 19 1 -0.010000 -1981.8301896 19 1 0.010000 -1981.8301587 19 2 -0.010000 -1981.8302158 19 2 0.010000 -1981.8301419 19 3 -0.010000 -1981.8302010 19 3 0.010000 -1981.8301985 20 1 -0.010000 -1981.8302045 20 1 0.010000 -1981.8301474 20 2 -0.010000 -1981.8301514 20 2 0.010000 -1981.8302070 20 3 -0.010000 -1981.8301907 20 3 0.010000 -1981.8302099 21 1 -0.010000 -1981.8301518 21 1 0.010000 -1981.8302310 21 2 -0.010000 -1981.8301921 21 2 0.010000 -1981.8301733 21 3 -0.010000 -1981.8301177 21 3 0.010000 -1981.8302393 22 1 -0.010000 -1981.8302186 22 1 0.010000 -1981.8301687 22 2 -0.010000 -1981.8301435 22 2 0.010000 -1981.8302306 22 3 -0.010000 -1981.8301668 22 3 0.010000 -1981.8301822 23 1 -0.010000 -1981.8301804 23 1 0.010000 -1981.8302031 23 2 -0.010000 -1981.8301926 23 2 0.010000 -1981.8301768 23 3 -0.010000 -1981.8301685 23 3 0.010000 -1981.8301908 24 1 -0.010000 -1981.8302183 24 1 0.010000 -1981.8301656 24 2 -0.010000 -1981.8301672 24 2 0.010000 -1981.8301985 24 3 -0.010000 -1981.8302288 24 3 0.010000 -1981.8301277 25 1 -0.010000 -1981.8301608 25 1 0.010000 -1981.8302237 25 2 -0.010000 -1981.8302501 25 2 0.010000 -1981.8301224 25 3 -0.010000 -1981.8301869 25 3 0.010000 -1981.8301631 26 1 -0.010000 -1981.8301971 26 1 0.010000 -1981.8301971 26 2 -0.010000 -1981.8302058 26 2 0.010000 -1981.8302053 26 3 -0.010000 -1981.8302015 26 3 0.010000 -1981.8302034 27 1 -0.010000 -1981.8302074 27 1 0.010000 -1981.8302047 27 2 -0.010000 -1981.8302014 27 2 0.010000 -1981.8301996 27 3 -0.010000 -1981.8302007 27 3 0.010000 -1981.8301970 28 1 -0.010000 -1981.8301959 28 1 0.010000 -1981.8301932 28 2 -0.010000 -1981.8302000 28 2 0.010000 -1981.8302110 28 3 -0.010000 -1981.8302055 28 3 0.010000 -1981.8302074 29 1 -0.010000 -1981.8302040 29 1 0.010000 -1981.8302074 29 2 -0.010000 -1981.8301989 29 2 0.010000 -1981.8302024 29 3 -0.010000 -1981.8301962 29 3 0.010000 -1981.8302012 30 1 -0.010000 -1981.8301954 30 1 0.010000 -1981.8301921 30 2 -0.010000 -1981.8302052 30 2 0.010000 -1981.8302050 30 3 -0.010000 -1981.8302088 30 3 0.010000 -1981.8302037 31 1 -0.010000 -1981.8301972 31 1 0.010000 -1981.8301929 31 2 -0.010000 -1981.8302021 31 2 0.010000 -1981.8302022 31 3 -0.010000 -1981.8302130 31 3 0.010000 -1981.8302009 32 1 -0.010000 -1981.8302027 32 1 0.010000 -1981.8301853 32 2 -0.010000 -1981.8302043 32 2 0.010000 -1981.8302023 32 3 -0.010000 -1981.8302062 32 3 0.010000 -1981.8302077 33 1 -0.010000 -1981.8302044 33 1 0.010000 -1981.8302077 33 2 -0.010000 -1981.8301929 33 2 0.010000 -1981.8301923 33 3 -0.010000 -1981.8302076 33 3 0.010000 -1981.8302042 34 1 -0.010000 -1981.8301912 34 1 0.010000 -1981.8301990 34 2 -0.010000 -1981.8302009 34 2 0.010000 -1981.8302036 34 3 -0.010000 -1981.8302060 34 3 0.010000 -1981.8302078 35 1 -0.010000 -1981.8301899 35 1 0.010000 -1981.8301970 35 2 -0.010000 -1981.8302005 35 2 0.010000 -1981.8302058 35 3 -0.010000 -1981.8302185 35 3 0.010000 -1981.8301955 36 1 -0.010000 -1981.8302111 36 1 0.010000 -1981.8301990 36 2 -0.010000 -1981.8302031 36 2 0.010000 -1981.8301942 36 3 -0.010000 -1981.8302032 36 3 0.010000 -1981.8301989 37 1 -0.010000 -1981.8302056 37 1 0.010000 -1981.8302077 37 2 -0.010000 -1981.8302084 37 2 0.010000 -1981.8302049 37 3 -0.010000 -1981.8301977 37 3 0.010000 -1981.8301862 38 1 -0.010000 -1981.8302048 38 1 0.010000 -1981.8301980 38 2 -0.010000 -1981.8301976 38 2 0.010000 -1981.8302012 38 3 -0.010000 -1981.8302051 38 3 0.010000 -1981.8302019 39 1 -0.010000 -1981.8302049 39 1 0.010000 -1981.8302055 39 2 -0.010000 -1981.8301945 39 2 0.010000 -1981.8302017 39 3 -0.010000 -1981.8301960 39 3 0.010000 -1981.8302067 40 1 -0.010000 -1981.8302068 40 1 0.010000 -1981.8302054 40 2 -0.010000 -1981.8302054 40 2 0.010000 -1981.8302078 40 3 -0.010000 -1981.8301866 40 3 0.010000 -1981.8301970 41 1 -0.010000 -1981.8301562 41 1 0.010000 -1981.8302075 41 2 -0.010000 -1981.8301782 41 2 0.010000 -1981.8301781 41 3 -0.010000 -1981.8301921 41 3 0.010000 -1981.8301837 42 1 -0.010000 -1981.8302659 42 1 0.010000 -1981.8301336 42 2 -0.010000 -1981.8300003 42 2 0.010000 -1981.8303755 42 3 -0.010000 -1981.8302399 42 3 0.010000 -1981.8301424 43 1 -0.010000 -1981.8302581 43 1 0.010000 -1981.8300786 43 2 -0.010000 -1981.8303709 43 2 0.010000 -1981.8299956 43 3 -0.010000 -1981.8302249 43 3 0.010000 -1981.8301375 44 1 -0.010000 -1981.8301786 44 1 0.010000 -1981.8301923 44 2 -0.010000 -1981.8301781 44 2 0.010000 -1981.8302009 44 3 -0.010000 -1981.8301760 44 3 0.010000 -1981.8301979 45 1 -0.010000 -1981.8301823 45 1 0.010000 -1981.8301821 45 2 -0.010000 -1981.8302028 45 2 0.010000 -1981.8301740 45 3 -0.010000 -1981.8301791 45 3 0.010000 -1981.8301820 46 1 -0.010000 -1981.8301884 46 1 0.010000 -1981.8301820 46 2 -0.010000 -1981.8301779 46 2 0.010000 -1981.8301962 46 3 -0.010000 -1981.8301792 46 3 0.010000 -1981.8301838 47 1 -0.010000 -1981.8301812 47 1 0.010000 -1981.8301875 47 2 -0.010000 -1981.8301900 47 2 0.010000 -1981.8301856 47 3 -0.010000 -1981.8301770 47 3 0.010000 -1981.8301888 48 1 -0.010000 -1981.8301795 48 1 0.010000 -1981.8301855 48 2 -0.010000 -1981.8301891 48 2 0.010000 -1981.8301871 48 3 -0.010000 -1981.8301817 48 3 0.010000 -1981.8301797 49 1 -0.010000 -1981.8301875 49 1 0.010000 -1981.8301818 49 2 -0.010000 -1981.8301829 49 2 0.010000 -1981.8301911 49 3 -0.010000 -1981.8301724 49 3 0.010000 -1981.8301904 50 1 -0.010000 -1981.8301855 50 1 0.010000 -1981.8301784 50 2 -0.010000 -1981.8301778 50 2 0.010000 -1981.8301860 50 3 -0.010000 -1981.8301868 50 3 0.010000 -1981.8301829 51 1 -0.010000 -1981.8302019 51 1 0.010000 -1981.8302027 51 2 -0.010000 -1981.8301598 51 2 0.010000 -1981.8302265 51 3 -0.010000 -1981.8302021 51 3 0.010000 -1981.8301876 52 1 -0.010000 -1981.8301219 52 1 0.010000 -1981.8302383 52 2 -0.010000 -1981.8301725 52 2 0.010000 -1981.8302599 52 3 -0.010000 -1981.8302150 52 3 0.010000 -1981.8302172 53 1 -0.010000 -1981.8302043 53 1 0.010000 -1981.8302041 53 2 -0.010000 -1981.8302004 53 2 0.010000 -1981.8301963 53 3 -0.010000 -1981.8302076 53 3 0.010000 -1981.8301972 54 1 -0.010000 -1981.8302054 54 1 0.010000 -1981.8302054 54 2 -0.010000 -1981.8301958 54 2 0.010000 -1981.8301934 54 3 -0.010000 -1981.8302068 54 3 0.010000 -1981.8302009 55 1 -0.010000 -1981.8301889 55 1 0.010000 -1981.8301947 55 2 -0.010000 -1981.8302112 55 2 0.010000 -1981.8302012 55 3 -0.010000 -1981.8302083 55 3 0.010000 -1981.8302025 56 1 -0.010000 -1981.8301957 56 1 0.010000 -1981.8301962 56 2 -0.010000 -1981.8302046 56 2 0.010000 -1981.8302054 56 3 -0.010000 -1981.8302054 56 3 0.010000 -1981.8302021 57 1 -0.010000 -1981.8302040 57 1 0.010000 -1981.8302017 57 2 -0.010000 -1981.8301998 57 2 0.010000 -1981.8301980 57 3 -0.010000 -1981.8302053 57 3 0.010000 -1981.8302005 58 1 -0.010000 -1981.8301998 58 1 0.010000 -1981.8301926 58 2 -0.010000 -1981.8302034 58 2 0.010000 -1981.8302043 58 3 -0.010000 -1981.8302026 58 3 0.010000 -1981.8302050 59 1 -0.010000 -1981.8301987 59 1 0.010000 -1981.8302070 59 2 -0.010000 -1981.8301977 59 2 0.010000 -1981.8301993 59 3 -0.010000 -1981.8302076 59 3 0.010000 -1981.8301982 60 1 -0.010000 -1981.8302063 60 1 0.010000 -1981.8302056 60 2 -0.010000 -1981.8301997 60 2 0.010000 -1981.8301964 60 3 -0.010000 -1981.8302015 60 3 0.010000 -1981.8302023 61 1 -0.010000 -1981.8301977 61 1 0.010000 -1981.8301961 61 2 -0.010000 -1981.8302017 61 2 0.010000 -1981.8302027 61 3 -0.010000 -1981.8302080 61 3 0.010000 -1981.8302048 62 1 -0.010000 -1981.8302006 62 1 0.010000 -1981.8301987 62 2 -0.010000 -1981.8302021 62 2 0.010000 -1981.8302018 62 3 -0.010000 -1981.8302040 62 3 0.010000 -1981.8302032 ========================================= Done calculating TDDFT forces Excitation energy: 0.104663 Ha Ground state dissociation energy: -11.921006 Ha Total energy for optimization: -1981.830210 Ha df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df C -8.495392 -4.544073 -7.956639 0.001214 -0.000357 0.000753 df C -6.084001 -5.505284 -8.462716 -0.000015 0.000761 -0.000692 df C -4.000897 -4.675448 -7.072215 0.001977 0.000258 0.001280 df C -4.287243 -2.857654 -5.156573 -0.002274 -0.003084 -0.001787 df C -6.728017 -1.940994 -4.631576 0.001154 0.001078 0.001781 df C -8.812729 -2.761716 -6.030524 -0.000219 -0.000254 -0.000692 df C -2.060711 -1.887288 -3.735134 -0.003514 0.038612 -0.004045 df C -0.653673 -3.830120 -2.326727 0.043700 -0.013730 0.037372 df O -1.140427 -6.111571 -2.347240 -0.004605 0.010666 -0.005367 df N -1.273576 0.487290 -3.533792 -0.018631 -0.016603 -0.015821 df O 1.211072 -2.774043 -0.778147 -0.034053 0.006540 -0.032982 df N 2.655457 -4.692838 0.423519 0.013722 -0.013532 0.018934 df C 4.089193 -3.771310 2.227729 -0.010821 -0.003916 -0.013232 df C 4.176524 -1.137676 3.141901 0.002272 0.006137 0.002524 df C 5.810358 -5.657369 3.355157 0.006883 -0.004710 0.004676 df C 6.553893 -0.002873 3.583183 -0.002837 -0.003469 -0.001017 df C 6.695550 2.482014 4.432670 -0.001895 0.001522 0.000265 df C 4.477114 3.847623 4.893911 -0.001057 -0.000858 0.000210 df C 2.108859 2.720275 4.499387 0.001545 0.003695 0.000128 df C 1.953750 0.251364 3.622781 0.002857 -0.002783 -0.000959 df C 6.502975 -5.492436 5.930576 -0.003959 0.000944 -0.006078 df C 8.121204 -7.279245 6.979097 0.002498 -0.004355 -0.000773 df C 9.065312 -9.253086 5.483714 -0.001135 0.000791 -0.001113 df C 8.383914 -9.434530 2.925611 0.002633 -0.001564 0.005052 df C 6.760919 -7.664405 1.867577 -0.003144 0.006385 0.001188 df H -10.113890 -5.180326 -9.060223 -0.000003 0.000022 -0.000093 df H -5.825728 -6.896673 -9.960329 0.000135 0.000091 0.000187 df H -2.123204 -5.411760 -7.488233 0.000134 -0.000549 -0.000093 df H -6.990188 -0.570469 -3.114975 -0.000173 -0.000173 -0.000254 df H -10.689001 -2.026599 -5.597080 0.000164 0.000010 0.000257 df H 8.281219 -1.056730 3.192641 0.000214 -0.000004 0.000606 df H 8.534910 3.361500 4.719763 0.000870 0.000101 -0.000076 df H 4.584818 5.795228 5.556601 -0.000168 0.000029 0.000171 df H 0.380059 3.776534 4.874826 -0.000390 -0.000135 -0.000090 df H 0.118815 -0.634059 3.365596 -0.000354 -0.000267 0.001149 df H 5.738441 -3.983019 7.103125 0.000601 0.000447 0.000212 df H 8.624070 -7.158818 8.971700 -0.000105 0.000174 0.000573 df H 10.322074 -10.657871 6.312745 0.000339 -0.000180 0.000158 df H 9.123148 -10.965644 1.764709 -0.000028 -0.000356 -0.000532 df H 6.242049 -7.775733 -0.119499 0.000068 -0.000121 -0.000523 df C -3.455985 2.248612 -7.405440 -0.002563 0.000005 0.000421 df N -2.199832 2.419056 -4.920490 0.006615 -0.018761 0.004871 df S -0.658308 5.209238 -4.213922 0.008977 0.018768 0.004369 df C -1.726843 5.943714 -1.116085 -0.000687 -0.001144 -0.001094 df C -0.413862 7.855577 0.154453 0.000009 0.001440 -0.000141 df C -1.281374 8.671269 2.504316 0.000323 -0.000913 -0.000227 df C -3.442388 7.609496 3.616978 -0.000318 0.000219 -0.000590 df C -4.709244 5.680697 2.305843 -0.000301 0.000100 0.000103 df C -3.880396 4.847341 -0.053966 0.000283 -0.000411 -0.000900 df C -4.385957 8.521968 6.137287 0.000354 -0.000412 0.000191 df O -1.680714 7.098093 -5.957475 -0.000043 -0.003334 0.000727 df O 2.069298 4.823854 -4.125222 -0.005825 -0.004369 -0.000111 df H -2.624421 0.682219 -8.479803 0.000011 0.000205 0.000517 df H -3.145560 4.020317 -8.420934 -0.000002 0.000118 0.000294 df H -5.491948 1.932386 -7.181938 -0.000288 0.000504 0.000289 df H 1.270273 8.695583 -0.678938 -0.000026 -0.000042 0.000165 df H -0.260009 10.166665 3.490216 0.000112 0.000087 0.000237 df H -6.372422 4.803171 3.150218 0.000363 -0.000042 -0.000116 df H -4.886081 3.347780 -1.038034 -0.000417 -0.000080 0.000471 df H -4.887560 6.933296 7.375528 0.000038 0.000164 -0.000041 df H -6.104873 9.671028 5.903327 0.000082 -0.000048 0.000163 df H -2.968811 9.688472 7.097183 0.000093 0.000016 0.000040 Evaluating last optimization step: Predicted energy change = -0.006392 Ha Actual energy change = -0.009949 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 C -4.495568 -2.404620 -4.210472 2 C -3.219515 -2.913271 -4.478277 3 C -2.117183 -2.474140 -3.742455 4 C -2.268711 -1.512206 -2.728741 5 C -3.560313 -1.027130 -2.450924 6 C -4.663496 -1.461437 -3.191216 7 C -1.090481 -0.998710 -1.976548 8 C -0.345909 -2.026812 -1.231251 9 O -0.603488 -3.234104 -1.242106 10 N -0.673947 0.257863 -1.870002 11 O 0.640872 -1.467960 -0.411778 12 N 1.405207 -2.483343 0.224116 13 C 2.163908 -1.995691 1.178864 14 C 2.210121 -0.602032 1.662622 15 C 3.074709 -2.993751 1.775473 16 C 3.468171 -0.001520 1.896139 17 C 3.543133 1.313425 2.345668 18 C 2.369187 2.036075 2.589746 19 C 1.115960 1.439508 2.380973 20 C 1.033880 0.133016 1.917093 21 C 3.441226 -2.906472 3.138325 22 C 4.297556 -3.852010 3.693179 23 C 4.797156 -4.896522 2.901856 24 C 4.436576 -4.992538 1.548167 25 C 3.577724 -4.055828 0.988279 26 H -5.352040 -2.741310 -4.794463 27 H -3.082842 -3.649562 -5.270779 28 H -1.123551 -2.863780 -3.962602 29 H -3.699048 -0.301879 -1.648374 30 H -5.656376 -1.072430 -2.961847 31 H 4.382232 -0.559197 1.689473 32 H 4.516480 1.778829 2.497591 33 H 2.426181 3.066702 2.940427 34 H 0.201119 1.998456 2.579647 35 H 0.062874 -0.335529 1.780997 36 H 3.036652 -2.107723 3.758812 37 H 4.563661 -3.788283 4.747619 38 H 5.462206 -5.639902 3.340561 39 H 4.827762 -5.802769 0.933844 40 H 3.303150 -4.114741 -0.063236 41 C -1.828828 1.189914 -3.918790 42 N -1.164101 1.280109 -2.603811 43 S -0.348362 2.756610 -2.229911 44 C -0.913806 3.145278 -0.590607 45 C -0.219006 4.156992 0.081733 46 C -0.678074 4.588638 1.325227 47 C -1.821633 4.026772 1.914022 48 C -2.492025 3.006096 1.220199 49 C -2.053417 2.565102 -0.028557 50 C -2.320949 4.509631 3.247712 51 O -0.889396 3.756149 -3.152560 52 O 1.095025 2.552673 -2.182974 53 H -1.388784 0.361015 -4.487318 54 H -1.664559 2.127460 -4.456167 55 H -2.906214 1.022574 -3.800518 56 H 0.672199 4.601504 -0.359278 57 H -0.137591 5.379967 1.846943 58 H -3.372141 2.541729 1.667024 59 H -2.585603 1.771569 -0.549304 60 H -2.586385 3.668942 3.902962 61 H -3.230560 5.117688 3.123906 62 H -1.571027 5.126919 3.755667 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.013552 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.563993 Norm of Displacement of Cartesian Coordinates: 5.571719 Norm of Displacement of Delocalized Coordinates: 0.281996 Norm of Displacement of Cartesian Coordinates: 2.788345 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 2 -1981.8302098 -0.0099492 0.043700 0.636120 Step 2 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.994919E-02 | 0.200000E-04 | Ha | No | <-- DELOC | |F|max | 0.436998E-01 | 0.211671E-02 | au | No | <-- DELOC | |dR|max | 0.636120E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC cubic simple grid used for COSMO Warning: small cosmo segm dist 12 340 349 5.7359 -4.9209 -1.5041 0.1589 0.5995 Warning: small cosmo segm dist 18 486 424 4.4528 0.6215 6.9313 0.1849 0.6527 Warning: small cosmo segm dist 21 559 575 9.8708 -5.1178 3.6856 0.0879 0.4167 Warning: small cosmo segm dist 22 575 559 9.9165 -5.1469 3.6164 0.0879 0.5508 Warning: small cosmo segm dist 44 1025 1241 -2.0930 9.6298 -3.6908 0.0888 0.3022 Warning: small cosmo segm dist 50 1183 1080 -3.9991 11.6405 3.5981 0.1014 0.4072 Warning: small cosmo segm dist 51 1241 1025 -2.1490 9.5643 -3.6695 0.0888 0.5488 Total Energy Binding E Cnvgnce Time Iter Ef -1981.869023Ha -11.8551563Ha 1.10E-02 595.1m 1 Ef -1981.924487Ha -11.9106199Ha 8.69E-03 595.1m 2 Ef -1981.924567Ha -11.9107001Ha 6.15E-03 595.2m 3 Ef -1981.924771Ha -11.9109045Ha 2.31E-03 595.2m 4 Ef -1981.924360Ha -11.9104929Ha 7.76E-04 595.2m 5 Ef -1981.924269Ha -11.9104023Ha 2.77E-04 595.2m 6 Ef -1981.924247Ha -11.9103805Ha 1.09E-04 595.3m 7 Ef -1981.924240Ha -11.9103731Ha 4.97E-05 595.3m 8 Ef -1981.924237Ha -11.9103702Ha 1.94E-05 595.3m 9 Ef -1981.924236Ha -11.9103693Ha 1.01E-05 595.4m 10 Ef -1981.924235Ha -11.9103683Ha 4.79E-06 595.4m 11 Message: SCF converged Smearing energy -kTS_e= 0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.20469Ha -5.570eV Energy of Lowest Unoccupied Molecular Orbital: -0.12670Ha -3.448eV HOMO is orbital number 134 LUMO is orbital number 135 state eigenvalue occupation (au) (ev) 1 + 1 a -88.241569 -2401.176 2.000 2 + 2 a -18.820152 -512.123 2.000 3 + 3 a -18.769538 -510.745 2.000 4 + 4 a -18.765855 -510.645 2.000 5 + 5 a -18.758855 -510.455 2.000 6 + 6 a -14.084002 -383.245 2.000 7 + 7 a -14.057447 -382.523 2.000 8 + 8 a -14.035951 -381.938 2.000 9 + 9 a -10.018386 -272.614 2.000 10 + 10 a -9.955679 -270.908 2.000 11 + 11 a -9.934391 -270.329 2.000 12 + 12 a -9.924788 -270.067 2.000 13 + 13 a -9.921713 -269.984 2.000 14 + 14 a -9.910441 -269.677 2.000 15 + 15 a -9.906363 -269.566 2.000 16 + 16 a -9.905612 -269.546 2.000 17 + 17 a -9.904311 -269.510 2.000 18 + 18 a -9.902324 -269.456 2.000 19 + 19 a -9.902236 -269.454 2.000 20 + 20 a -9.898125 -269.342 2.000 21 + 21 a -9.894787 -269.251 2.000 22 + 22 a -9.894576 -269.245 2.000 23 + 23 a -9.894405 -269.241 2.000 24 + 24 a -9.892808 -269.197 2.000 25 + 25 a -9.892426 -269.187 2.000 26 + 26 a -9.891743 -269.168 2.000 27 + 27 a -9.891332 -269.157 2.000 28 + 28 a -9.891123 -269.151 2.000 29 + 29 a -9.890178 -269.126 2.000 30 + 30 a -9.889530 -269.108 2.000 31 + 31 a -9.889226 -269.100 2.000 32 + 32 a -9.889068 -269.095 2.000 33 + 33 a -9.887472 -269.052 2.000 34 + 34 a -9.887142 -269.043 2.000 35 + 35 a -9.886549 -269.027 2.000 36 + 36 a -9.885749 -269.005 2.000 37 + 37 a -9.876430 -268.751 2.000 38 + 38 a -7.843539 -213.434 2.000 39 + 39 a -5.864764 -159.588 2.000 40 + 40 a -5.863027 -159.541 2.000 41 + 41 a -5.861724 -159.506 2.000 42 + 42 a -1.045537 -28.451 2.000 43 + 43 a -1.033408 -28.120 2.000 44 + 44 a -0.955030 -25.988 2.000 45 + 45 a -0.947790 -25.791 2.000 46 + 46 a -0.936530 -25.484 2.000 47 + 47 a -0.825360 -22.459 2.000 48 + 48 a -0.807498 -21.973 2.000 49 + 49 a -0.801688 -21.815 2.000 50 + 50 a -0.784026 -21.334 2.000 51 + 51 a -0.780786 -21.246 2.000 52 + 52 a -0.770669 -20.971 2.000 53 + 53 a -0.729596 -19.853 2.000 54 + 54 a -0.710725 -19.340 2.000 55 + 55 a -0.699905 -19.045 2.000 56 + 56 a -0.692672 -18.849 2.000 57 + 57 a -0.684433 -18.624 2.000 58 + 58 a -0.684020 -18.613 2.000 59 + 59 a -0.682830 -18.581 2.000 60 + 60 a -0.676297 -18.403 2.000 61 + 61 a -0.675486 -18.381 2.000 62 + 62 a -0.656370 -17.861 2.000 63 + 63 a -0.629917 -17.141 2.000 64 + 64 a -0.596704 -16.237 2.000 65 + 65 a -0.574104 -15.622 2.000 66 + 66 a -0.567859 -15.452 2.000 67 + 67 a -0.566650 -15.419 2.000 68 + 68 a -0.555939 -15.128 2.000 69 + 69 a -0.553441 -15.060 2.000 70 + 70 a -0.548137 -14.916 2.000 71 + 71 a -0.542136 -14.752 2.000 72 + 72 a -0.535687 -14.577 2.000 73 + 73 a -0.517559 -14.084 2.000 74 + 74 a -0.509879 -13.875 2.000 75 + 75 a -0.495103 -13.472 2.000 76 + 76 a -0.488272 -13.287 2.000 77 + 77 a -0.478433 -13.019 2.000 78 + 78 a -0.471638 -12.834 2.000 79 + 79 a -0.465084 -12.656 2.000 80 + 80 a -0.452544 -12.314 2.000 81 + 81 a -0.439110 -11.949 2.000 82 + 82 a -0.438623 -11.936 2.000 83 + 83 a -0.432149 -11.759 2.000 84 + 84 a -0.428716 -11.666 2.000 85 + 85 a -0.428319 -11.655 2.000 86 + 86 a -0.421567 -11.471 2.000 87 + 87 a -0.419612 -11.418 2.000 88 + 88 a -0.412812 -11.233 2.000 89 + 89 a -0.411586 -11.200 2.000 90 + 90 a -0.405401 -11.032 2.000 91 + 91 a -0.402379 -10.949 2.000 92 + 92 a -0.398117 -10.833 2.000 93 + 93 a -0.395942 -10.774 2.000 94 + 94 a -0.392570 -10.682 2.000 95 + 95 a -0.387888 -10.555 2.000 96 + 96 a -0.384380 -10.460 2.000 97 + 97 a -0.381960 -10.394 2.000 98 + 98 a -0.381545 -10.382 2.000 99 + 99 a -0.379830 -10.336 2.000 100 + 100 a -0.378125 -10.289 2.000 101 + 101 a -0.377262 -10.266 2.000 102 + 102 a -0.371949 -10.121 2.000 103 + 103 a -0.352913 -9.603 2.000 104 + 104 a -0.345541 -9.403 2.000 105 + 105 a -0.343437 -9.345 2.000 106 + 106 a -0.340784 -9.273 2.000 107 + 107 a -0.338534 -9.212 2.000 108 + 108 a -0.334476 -9.102 2.000 109 + 109 a -0.332777 -9.055 2.000 110 + 110 a -0.328677 -8.944 2.000 111 + 111 a -0.326676 -8.889 2.000 112 + 112 a -0.321265 -8.742 2.000 113 + 113 a -0.320729 -8.727 2.000 114 + 114 a -0.311658 -8.481 2.000 115 + 115 a -0.310983 -8.462 2.000 116 + 116 a -0.308020 -8.382 2.000 117 + 117 a -0.305212 -8.305 2.000 118 + 118 a -0.303850 -8.268 2.000 119 + 119 a -0.299823 -8.159 2.000 120 + 120 a -0.294277 -8.008 2.000 121 + 121 a -0.290771 -7.912 2.000 122 + 122 a -0.273341 -7.438 2.000 123 + 123 a -0.270118 -7.350 2.000 124 + 124 a -0.255249 -6.946 2.000 125 + 125 a -0.246388 -6.705 2.000 126 + 126 a -0.245083 -6.669 2.000 127 + 127 a -0.239756 -6.524 2.000 128 + 128 a -0.237760 -6.470 2.000 129 + 129 a -0.237231 -6.455 2.000 130 + 130 a -0.234556 -6.383 2.000 131 + 131 a -0.233419 -6.352 2.000 132 + 132 a -0.232144 -6.317 2.000 133 + 133 a -0.225860 -6.146 2.000 134 + 134 a -0.204685 -5.570 2.000 135 + 135 a -0.126704 -3.448 0.000 136 + 136 a -0.090307 -2.457 0.000 137 + 137 a -0.069165 -1.882 0.000 138 + 138 a -0.056385 -1.534 0.000 139 + 139 a -0.054912 -1.494 0.000 140 + 140 a -0.054132 -1.473 0.000 141 + 141 a -0.049051 -1.335 0.000 142 + 142 a -0.047543 -1.294 0.000 143 + 143 a -0.034392 -0.936 0.000 144 + 144 a -0.003308 -0.090 0.000 145 + 145 a 0.004285 0.117 0.000 Orbital occupation is: 134 a ( 2) Total number electrons: 268.0 Optical excitations Iteration: 1, roots left: 2, convergence: 1.99E+00 at root: 1, time: 595.5m Iteration: 2, roots left: 2, convergence: 4.41E-03 at root: 2, time: 595.5m Iteration: 3, roots left: 2, convergence: 2.24E-03 at root: 2, time: 595.5m Iteration: 4, roots left: 2, convergence: 6.17E-04 at root: 2, time: 595.6m Iteration: 5, roots left: 1, convergence: 2.10E-03 at root: 2, time: 595.6m Iteration: 6, roots left: 1, convergence: 9.91E-04 at root: 2, time: 595.6m Iteration: 7, roots left: 1, convergence: 3.33E-04 at root: 2, time: 595.6m Iteration: 8, roots left: 1, convergence: 1.81E-04 at root: 2, time: 595.7m Iteration: 9, roots left: 1, convergence: 1.86E-04 at root: 2, time: 595.7m Iteration: 10, roots left: 0, convergence: 8.58E-06 at root: 2, time: 595.7m TDDFT excitations singlet_alda Summary of 2 lowest TDDFT excitations: singlet_alda From To TD-ex[eV] KS-ex[eV] TD-ex[nm] KS-ex[nm] [Ha] f_osc 134 -> 135 2.32 2.12 534. 584. 0.085399 0.102510 133 -> 135 3.20 2.70 387. 460. 0.117644 0.078432 df binding energy -11.8249694Ha -321.77393eV -7420.429kcal/mol Energy components: Sum of atomic energies = -1970.0138667Ha Kinetic = -16.8665149Ha Electrostatic = -2.8105843Ha Exchange-correlation = 4.5466149Ha Spin polarization = 3.2201162Ha TDDFT excitation energy = 0.0853987Ha Total Energy Binding E Time Iter Ef -1981.838836Ha -11.8249694Ha 595.8m 12 Diel. energy -0.038191 -0.038191 ============================================================================= DMol3/COSMO Results cosmo energy [Hartree atomic units] [eV] [kcal/mol] Total energy = -1981.838836 Total energy + OC corr. = -1981.838836 Dielectric (solvation) energy = -0.038191 -1.039 -23.97 Diel. energy + OC corr. = -0.038191 -1.039 -23.97 Surface area of cavity [au] = 1695.595 Total Volume of cavity [au] = 3733.697 Surface area of cavity [A**2] = 474.815032 Total Volume of cavity [A**3] = 553.276822 screening charge cosmo = 0.00001 corrected total = 0.00001 ============================================================================= Calculating forces for TDDFT excitation with energy 0.085399 Ha Using finite displacements Atom Coordinate Displ. (a0) Energy (Ha) 1 1 -0.010000 -1981.8387944 1 1 0.010000 -1981.8388098 1 2 -0.010000 -1981.8388127 1 2 0.010000 -1981.8388208 1 3 -0.010000 -1981.8388057 1 3 0.010000 -1981.8388215 2 1 -0.010000 -1981.8387927 2 1 0.010000 -1981.8388171 2 2 -0.010000 -1981.8388062 2 2 0.010000 -1981.8388235 2 3 -0.010000 -1981.8388034 2 3 0.010000 -1981.8388202 3 1 -0.010000 -1981.8388008 3 1 0.010000 -1981.8388000 3 2 -0.010000 -1981.8388001 3 2 0.010000 -1981.8387961 3 3 -0.010000 -1981.8388087 3 3 0.010000 -1981.8388192 4 1 -0.010000 -1981.8388382 4 1 0.010000 -1981.8387730 4 2 -0.010000 -1981.8388089 4 2 0.010000 -1981.8388218 4 3 -0.010000 -1981.8388441 4 3 0.010000 -1981.8387879 5 1 -0.010000 -1981.8387979 5 1 0.010000 -1981.8388116 5 2 -0.010000 -1981.8388084 5 2 0.010000 -1981.8388227 5 3 -0.010000 -1981.8388143 5 3 0.010000 -1981.8388091 6 1 -0.010000 -1981.8387965 6 1 0.010000 -1981.8388070 6 2 -0.010000 -1981.8388284 6 2 0.010000 -1981.8388037 6 3 -0.010000 -1981.8388125 6 3 0.010000 -1981.8388157 7 1 -0.010000 -1981.8388724 7 1 0.010000 -1981.8387569 7 2 -0.010000 -1981.8388867 7 2 0.010000 -1981.8387260 7 3 -0.010000 -1981.8388791 7 3 0.010000 -1981.8387643 8 1 -0.010000 -1981.8390207 8 1 0.010000 -1981.8386212 8 2 -0.010000 -1981.8389341 8 2 0.010000 -1981.8386576 8 3 -0.010000 -1981.8390133 8 3 0.010000 -1981.8386295 9 1 -0.010000 -1981.8387846 9 1 0.010000 -1981.8388745 9 2 -0.010000 -1981.8386197 9 2 0.010000 -1981.8389513 9 3 -0.010000 -1981.8388015 9 3 0.010000 -1981.8388616 10 1 -0.010000 -1981.8387256 10 1 0.010000 -1981.8389275 10 2 -0.010000 -1981.8387862 10 2 0.010000 -1981.8388292 10 3 -0.010000 -1981.8387335 10 3 0.010000 -1981.8389211 11 1 -0.010000 -1981.8386409 11 1 0.010000 -1981.8390104 11 2 -0.010000 -1981.8388610 11 2 0.010000 -1981.8387776 11 3 -0.010000 -1981.8386055 11 3 0.010000 -1981.8390508 12 1 -0.010000 -1981.8388592 12 1 0.010000 -1981.8387807 12 2 -0.010000 -1981.8387111 12 2 0.010000 -1981.8389260 12 3 -0.010000 -1981.8389013 12 3 0.010000 -1981.8387352 13 1 -0.010000 -1981.8387860 13 1 0.010000 -1981.8388417 13 2 -0.010000 -1981.8388161 13 2 0.010000 -1981.8387983 13 3 -0.010000 -1981.8387884 13 3 0.010000 -1981.8388408 14 1 -0.010000 -1981.8388136 14 1 0.010000 -1981.8387997 14 2 -0.010000 -1981.8387925 14 2 0.010000 -1981.8388248 14 3 -0.010000 -1981.8388350 14 3 0.010000 -1981.8388172 15 1 -0.010000 -1981.8388350 15 1 0.010000 -1981.8387915 15 2 -0.010000 -1981.8388213 15 2 0.010000 -1981.8388050 15 3 -0.010000 -1981.8388229 15 3 0.010000 -1981.8387884 16 1 -0.010000 -1981.8388420 16 1 0.010000 -1981.8387645 16 2 -0.010000 -1981.8388302 16 2 0.010000 -1981.8387818 16 3 -0.010000 -1981.8388388 16 3 0.010000 -1981.8388121 17 1 -0.010000 -1981.8388332 17 1 0.010000 -1981.8387686 17 2 -0.010000 -1981.8387748 17 2 0.010000 -1981.8388385 17 3 -0.010000 -1981.8388156 17 3 0.010000 -1981.8388369 18 1 -0.010000 -1981.8388070 18 1 0.010000 -1981.8388002 18 2 -0.010000 -1981.8388200 18 2 0.010000 -1981.8387837 18 3 -0.010000 -1981.8388328 18 3 0.010000 -1981.8388095 19 1 -0.010000 -1981.8387690 19 1 0.010000 -1981.8388334 19 2 -0.010000 -1981.8387763 19 2 0.010000 -1981.8388343 19 3 -0.010000 -1981.8388110 19 3 0.010000 -1981.8388405 20 1 -0.010000 -1981.8387660 20 1 0.010000 -1981.8388378 20 2 -0.010000 -1981.8388254 20 2 0.010000 -1981.8387858 20 3 -0.010000 -1981.8388282 20 3 0.010000 -1981.8388234 21 1 -0.010000 -1981.8388060 21 1 0.010000 -1981.8388282 21 2 -0.010000 -1981.8388108 21 2 0.010000 -1981.8388104 21 3 -0.010000 -1981.8388320 21 3 0.010000 -1981.8387800 22 1 -0.010000 -1981.8388206 22 1 0.010000 -1981.8388203 22 2 -0.010000 -1981.8388401 22 2 0.010000 -1981.8387927 22 3 -0.010000 -1981.8388204 22 3 0.010000 -1981.8387849 23 1 -0.010000 -1981.8388202 23 1 0.010000 -1981.8388121 23 2 -0.010000 -1981.8388094 23 2 0.010000 -1981.8388145 23 3 -0.010000 -1981.8388123 23 3 0.010000 -1981.8388031 24 1 -0.010000 -1981.8388141 24 1 0.010000 -1981.8388178 24 2 -0.010000 -1981.8388131 24 2 0.010000 -1981.8388079 24 3 -0.010000 -1981.8387776 24 3 0.010000 -1981.8388336 25 1 -0.010000 -1981.8388164 25 1 0.010000 -1981.8388131 25 2 -0.010000 -1981.8388003 25 2 0.010000 -1981.8388275 25 3 -0.010000 -1981.8387748 25 3 0.010000 -1981.8388307 26 1 -0.010000 -1981.8388263 26 1 0.010000 -1981.8388193 26 2 -0.010000 -1981.8388313 26 2 0.010000 -1981.8388330 26 3 -0.010000 -1981.8388297 26 3 0.010000 -1981.8388284 27 1 -0.010000 -1981.8388290 27 1 0.010000 -1981.8388362 27 2 -0.010000 -1981.8388306 27 2 0.010000 -1981.8388223 27 3 -0.010000 -1981.8388256 27 3 0.010000 -1981.8388242 28 1 -0.010000 -1981.8388202 28 1 0.010000 -1981.8388216 28 2 -0.010000 -1981.8388354 28 2 0.010000 -1981.8388256 28 3 -0.010000 -1981.8388358 28 3 0.010000 -1981.8388293 29 1 -0.010000 -1981.8388366 29 1 0.010000 -1981.8388287 29 2 -0.010000 -1981.8388205 29 2 0.010000 -1981.8388330 29 3 -0.010000 -1981.8388202 29 3 0.010000 -1981.8388293 30 1 -0.010000 -1981.8388155 30 1 0.010000 -1981.8388271 30 2 -0.010000 -1981.8388278 30 2 0.010000 -1981.8388333 30 3 -0.010000 -1981.8388323 30 3 0.010000 -1981.8388329 31 1 -0.010000 -1981.8388287 31 1 0.010000 -1981.8388086 31 2 -0.010000 -1981.8388280 31 2 0.010000 -1981.8388253 31 3 -0.010000 -1981.8388320 31 3 0.010000 -1981.8388291 32 1 -0.010000 -1981.8388191 32 1 0.010000 -1981.8388219 32 2 -0.010000 -1981.8388241 32 2 0.010000 -1981.8388346 32 3 -0.010000 -1981.8388276 32 3 0.010000 -1981.8388393 33 1 -0.010000 -1981.8388289 33 1 0.010000 -1981.8388327 33 2 -0.010000 -1981.8388073 33 2 0.010000 -1981.8388272 33 3 -0.010000 -1981.8388279 33 3 0.010000 -1981.8388335 34 1 -0.010000 -1981.8388164 34 1 0.010000 -1981.8388259 34 2 -0.010000 -1981.8388224 34 2 0.010000 -1981.8388363 34 3 -0.010000 -1981.8388312 34 3 0.010000 -1981.8388353 35 1 -0.010000 -1981.8388272 35 1 0.010000 -1981.8388138 35 2 -0.010000 -1981.8388319 35 2 0.010000 -1981.8388295 35 3 -0.010000 -1981.8388450 35 3 0.010000 -1981.8388226 36 1 -0.010000 -1981.8388397 36 1 0.010000 -1981.8388223 36 2 -0.010000 -1981.8388300 36 2 0.010000 -1981.8388213 36 3 -0.010000 -1981.8388329 36 3 0.010000 -1981.8388219 37 1 -0.010000 -1981.8388270 37 1 0.010000 -1981.8388406 37 2 -0.010000 -1981.8388384 37 2 0.010000 -1981.8388311 37 3 -0.010000 -1981.8388159 37 3 0.010000 -1981.8388243 38 1 -0.010000 -1981.8388204 38 1 0.010000 -1981.8388335 38 2 -0.010000 -1981.8388330 38 2 0.010000 -1981.8388204 38 3 -0.010000 -1981.8388295 38 3 0.010000 -1981.8388315 39 1 -0.010000 -1981.8388237 39 1 0.010000 -1981.8388388 39 2 -0.010000 -1981.8388325 39 2 0.010000 -1981.8388204 39 3 -0.010000 -1981.8388251 39 3 0.010000 -1981.8388304 40 1 -0.010000 -1981.8388407 40 1 0.010000 -1981.8388269 40 2 -0.010000 -1981.8388303 40 2 0.010000 -1981.8388391 40 3 -0.010000 -1981.8388230 40 3 0.010000 -1981.8388169 41 1 -0.010000 -1981.8388107 41 1 0.010000 -1981.8388071 41 2 -0.010000 -1981.8388470 41 2 0.010000 -1981.8387635 41 3 -0.010000 -1981.8388395 41 3 0.010000 -1981.8387895 42 1 -0.010000 -1981.8388638 42 1 0.010000 -1981.8387900 42 2 -0.010000 -1981.8387642 42 2 0.010000 -1981.8388654 42 3 -0.010000 -1981.8388368 42 3 0.010000 -1981.8387948 43 1 -0.010000 -1981.8388210 43 1 0.010000 -1981.8387707 43 2 -0.010000 -1981.8388739 43 2 0.010000 -1981.8387424 43 3 -0.010000 -1981.8387630 43 3 0.010000 -1981.8388500 44 1 -0.010000 -1981.8388126 44 1 0.010000 -1981.8388076 44 2 -0.010000 -1981.8388164 44 2 0.010000 -1981.8388161 44 3 -0.010000 -1981.8388020 44 3 0.010000 -1981.8388271 45 1 -0.010000 -1981.8388070 45 1 0.010000 -1981.8388079 45 2 -0.010000 -1981.8388165 45 2 0.010000 -1981.8388120 45 3 -0.010000 -1981.8388127 45 3 0.010000 -1981.8388049 46 1 -0.010000 -1981.8388033 46 1 0.010000 -1981.8388163 46 2 -0.010000 -1981.8388194 46 2 0.010000 -1981.8388076 46 3 -0.010000 -1981.8388130 46 3 0.010000 -1981.8388019 47 1 -0.010000 -1981.8388086 47 1 0.010000 -1981.8388098 47 2 -0.010000 -1981.8388149 47 2 0.010000 -1981.8388133 47 3 -0.010000 -1981.8388180 47 3 0.010000 -1981.8388023 48 1 -0.010000 -1981.8388078 48 1 0.010000 -1981.8388075 48 2 -0.010000 -1981.8388195 48 2 0.010000 -1981.8388085 48 3 -0.010000 -1981.8388094 48 3 0.010000 -1981.8388079 49 1 -0.010000 -1981.8388282 49 1 0.010000 -1981.8387899 49 2 -0.010000 -1981.8387977 49 2 0.010000 -1981.8388292 49 3 -0.010000 -1981.8387986 49 3 0.010000 -1981.8388144 50 1 -0.010000 -1981.8388112 50 1 0.010000 -1981.8388066 50 2 -0.010000 -1981.8388142 50 2 0.010000 -1981.8388024 50 3 -0.010000 -1981.8388121 50 3 0.010000 -1981.8388104 51 1 -0.010000 -1981.8388326 51 1 0.010000 -1981.8388271 51 2 -0.010000 -1981.8388232 51 2 0.010000 -1981.8388164 51 3 -0.010000 -1981.8388368 51 3 0.010000 -1981.8388060 52 1 -0.010000 -1981.8387759 52 1 0.010000 -1981.8388348 52 2 -0.010000 -1981.8388199 52 2 0.010000 -1981.8388438 52 3 -0.010000 -1981.8388501 52 3 0.010000 -1981.8388153 53 1 -0.010000 -1981.8388252 53 1 0.010000 -1981.8388348 53 2 -0.010000 -1981.8388220 53 2 0.010000 -1981.8388262 53 3 -0.010000 -1981.8388207 53 3 0.010000 -1981.8388382 54 1 -0.010000 -1981.8388317 54 1 0.010000 -1981.8388332 54 2 -0.010000 -1981.8388211 54 2 0.010000 -1981.8388223 54 3 -0.010000 -1981.8388234 54 3 0.010000 -1981.8388346 55 1 -0.010000 -1981.8388137 55 1 0.010000 -1981.8388241 55 2 -0.010000 -1981.8388331 55 2 0.010000 -1981.8388320 55 3 -0.010000 -1981.8388313 55 3 0.010000 -1981.8388337 56 1 -0.010000 -1981.8388222 56 1 0.010000 -1981.8388215 56 2 -0.010000 -1981.8388305 56 2 0.010000 -1981.8388309 56 3 -0.010000 -1981.8388294 56 3 0.010000 -1981.8388329 57 1 -0.010000 -1981.8388297 57 1 0.010000 -1981.8388296 57 2 -0.010000 -1981.8388255 57 2 0.010000 -1981.8388255 57 3 -0.010000 -1981.8388310 57 3 0.010000 -1981.8388273 58 1 -0.010000 -1981.8388214 58 1 0.010000 -1981.8388231 58 2 -0.010000 -1981.8388296 58 2 0.010000 -1981.8388314 58 3 -0.010000 -1981.8388328 58 3 0.010000 -1981.8388295 59 1 -0.010000 -1981.8388309 59 1 0.010000 -1981.8388280 59 2 -0.010000 -1981.8388218 59 2 0.010000 -1981.8388281 59 3 -0.010000 -1981.8388284 59 3 0.010000 -1981.8388289 60 1 -0.010000 -1981.8388303 60 1 0.010000 -1981.8388337 60 2 -0.010000 -1981.8388235 60 2 0.010000 -1981.8388266 60 3 -0.010000 -1981.8388309 60 3 0.010000 -1981.8388259 61 1 -0.010000 -1981.8388241 61 1 0.010000 -1981.8388240 61 2 -0.010000 -1981.8388283 61 2 0.010000 -1981.8388283 61 3 -0.010000 -1981.8388318 61 3 0.010000 -1981.8388333 62 1 -0.010000 -1981.8388249 62 1 0.010000 -1981.8388279 62 2 -0.010000 -1981.8388254 62 2 0.010000 -1981.8388311 62 3 -0.010000 -1981.8388263 62 3 0.010000 -1981.8388327 ========================================= Done calculating TDDFT forces Excitation energy: 0.085399 Ha Ground state dissociation energy: -11.910368 Ha Total energy for optimization: -1981.838836 Ha df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df C -8.769124 -4.152591 -7.760584 -0.000768 -0.000407 -0.000791 df C -6.443370 -5.292757 -8.294637 -0.001221 -0.000863 -0.000841 df C -4.281023 -4.618366 -6.936029 0.000039 0.000197 -0.000527 df C -4.381036 -2.796181 -4.999273 0.003261 -0.000644 0.002811 df C -6.750127 -1.706016 -4.455101 -0.000684 -0.000715 0.000259 df C -8.913527 -2.353867 -5.825805 -0.000527 0.001236 -0.000156 df C -2.068119 -2.013988 -3.598485 0.005777 0.008036 0.005741 df C -0.824300 -3.987218 -2.225618 0.019973 0.013825 0.019188 df O -1.323908 -6.290393 -2.186939 -0.004491 -0.016583 -0.003006 df N -1.127780 0.368034 -3.385851 -0.010094 -0.002150 -0.009382 df O 1.143335 -2.955445 -0.651504 -0.018477 0.004170 -0.022264 df N 2.649559 -4.813336 0.425020 0.003925 -0.010743 0.008306 df C 4.104563 -3.867805 2.235594 -0.002785 0.000890 -0.002621 df C 4.112343 -1.262624 3.174292 0.000696 -0.001617 0.000890 df C 5.905519 -5.678587 3.296317 0.002174 0.000813 0.001724 df C 6.472733 -0.049285 3.586488 0.003878 0.002425 0.001335 df C 6.542310 2.418224 4.467793 0.003232 -0.003181 -0.001068 df C 4.275829 3.690901 4.985484 0.000343 0.001812 0.001163 df C 1.928772 2.488169 4.617086 -0.003216 -0.002897 -0.001479 df C 1.838530 0.041031 3.702843 -0.003590 0.001976 0.000242 df C 6.677271 -5.454898 5.862762 -0.001110 0.000020 0.002601 df C 8.416362 -7.140098 6.853042 0.000017 0.002372 0.001775 df C 9.400624 -9.074627 5.318427 0.000407 -0.000254 0.000460 df C 8.636376 -9.323121 2.778032 -0.000188 0.000258 -0.002800 df C 6.895014 -7.657213 1.770957 0.000168 -0.001361 -0.002795 df H -10.447601 -4.662819 -8.839208 0.000351 -0.000087 0.000062 df H -6.313193 -6.696055 -9.798890 -0.000357 0.000416 0.000070 df H -2.469505 -5.488703 -7.383147 -0.000068 0.000492 0.000324 df H -6.888342 -0.326969 -2.929708 0.000396 -0.000629 -0.000456 df H -10.722485 -1.477689 -5.366078 -0.000577 -0.000274 -0.000031 df H 8.226597 -1.032202 3.135921 0.001004 0.000133 0.000144 df H 8.348947 3.363730 4.731837 -0.000142 -0.000526 -0.000585 df H 4.326562 5.631719 5.669690 -0.000189 -0.000993 -0.000281 df H 0.174671 3.483848 5.034189 -0.000476 -0.000691 -0.000206 df H 0.035588 -0.900344 3.444209 0.000670 0.000123 0.001119 df H 5.871926 -3.982129 7.052894 0.000869 0.000437 0.000552 df H 8.988776 -6.985128 8.822047 -0.000678 0.000363 -0.000419 df H 10.754904 -10.407130 6.106648 -0.000656 0.000629 -0.000098 df H 9.414884 -10.822883 1.606670 -0.000759 0.000606 -0.000266 df H 6.314128 -7.805356 -0.194282 0.000691 -0.000441 0.000308 df C -2.930343 2.102741 -7.490726 0.000183 0.004174 0.002500 df N -1.915313 2.306463 -4.901814 0.003693 -0.005062 0.002102 df S -0.387979 5.056655 -4.154320 0.002515 0.006577 -0.004349 df C -1.628753 5.854867 -1.130835 0.000249 0.000012 -0.001258 df C -0.373136 7.758508 0.207751 -0.000045 0.000224 0.000392 df C -1.385808 8.628213 2.481719 -0.000650 0.000590 0.000555 df C -3.633706 7.617400 3.460908 -0.000061 0.000083 0.000784 df C -4.835609 5.686088 2.092242 0.000014 0.000550 0.000078 df C -3.862356 4.806863 -0.195558 0.001914 -0.001576 -0.000788 df C -4.741619 8.589693 5.890837 0.000226 0.000590 0.000083 df O -1.268556 6.961608 -5.960661 0.000278 0.000342 0.001542 df O 2.330992 4.682538 -3.864660 -0.002944 -0.001196 0.001740 df H -2.035089 0.500546 -8.462113 -0.000477 -0.000207 -0.000874 df H -2.509440 3.843133 -8.521730 -0.000074 -0.000060 -0.000560 df H -4.981008 1.808084 -7.449945 -0.000523 0.000053 -0.000116 df H 1.376535 8.559867 -0.522097 0.000034 -0.000022 -0.000177 df H -0.410839 10.123929 3.512397 0.000005 0.000003 0.000187 df H -6.568702 4.848787 2.831365 -0.000089 -0.000089 0.000165 df H -4.816970 3.311050 -1.233691 0.000145 -0.000316 -0.000024 df H -5.354639 7.031516 7.118120 -0.000168 -0.000154 0.000248 df H -6.421199 9.758939 5.515763 0.000008 -0.000001 -0.000074 df H -3.379148 9.752680 6.929946 -0.000153 -0.000284 -0.000320 Evaluating last optimization step: Predicted energy change = -0.013552 Ha Actual energy change = -0.008626 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 C -4.640421 -2.197457 -4.106724 2 C -3.409684 -2.800806 -4.389333 3 C -2.265420 -2.443934 -3.670388 4 C -2.318344 -1.479675 -2.645501 5 C -3.572014 -0.902785 -2.357538 6 C -4.716835 -1.245613 -3.082883 7 C -1.094401 -1.065756 -1.904236 8 C -0.436201 -2.109945 -1.177747 9 O -0.700582 -3.328733 -1.157278 10 N -0.596796 0.194755 -1.791715 11 O 0.605027 -1.563954 -0.344761 12 N 1.402086 -2.547108 0.224911 13 C 2.172041 -2.046754 1.183025 14 C 2.176158 -0.668152 1.679763 15 C 3.125066 -3.004979 1.744336 16 C 3.425223 -0.026081 1.897888 17 C 3.462041 1.279669 2.364254 18 C 2.262671 1.953140 2.638204 19 C 1.020662 1.316683 2.443257 20 C 0.972908 0.021712 1.959460 21 C 3.533460 -2.886607 3.102440 22 C 4.453747 -3.778377 3.626474 23 C 4.974596 -4.802086 2.814390 24 C 4.570173 -4.933583 1.470071 25 C 3.648684 -4.052023 0.937150 26 H -5.528632 -2.467458 -4.677507 27 H -3.340798 -3.543400 -5.185349 28 H -1.306806 -2.904496 -3.906993 29 H -3.645153 -0.173024 -1.550335 30 H -5.674095 -0.781960 -2.839606 31 H 4.353328 -0.546218 1.659458 32 H 4.418072 1.780009 2.503980 33 H 2.289518 2.980177 3.000271 34 H 0.092432 1.843573 2.663978 35 H 0.018832 -0.476442 1.822597 36 H 3.107289 -2.107252 3.732231 37 H 4.756655 -3.696371 4.668426 38 H 5.691250 -5.507216 3.231499 39 H 4.982142 -5.727223 0.850213 40 H 3.341293 -4.130417 -0.102809 41 C -1.550671 1.112723 -3.963921 42 N -1.013540 1.220528 -2.593928 43 S -0.205310 2.675867 -2.198371 44 C -0.861899 3.098262 -0.598412 45 C -0.197455 4.105626 0.109937 46 C -0.733338 4.565853 1.313269 47 C -1.922874 4.030954 1.831434 48 C -2.558894 3.008948 1.107167 49 C -2.043871 2.543682 -0.103485 50 C -2.509156 4.545470 3.117297 51 O -0.671291 3.683925 -3.154246 52 O 1.233508 2.477892 -2.045090 53 H -1.076923 0.264877 -4.477957 54 H -1.327938 2.033698 -4.509506 55 H -2.635836 0.956797 -3.942341 56 H 0.728431 4.529687 -0.276282 57 H -0.217407 5.357353 1.858681 58 H -3.476008 2.565868 1.498294 59 H -2.549031 1.752132 -0.652841 60 H -2.833553 3.720918 3.766747 61 H -3.397952 5.164208 2.918816 62 H -1.788168 5.160896 3.667169 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.004502 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.479620 Norm of Displacement of Cartesian Coordinates: 2.535707 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 3 -1981.8388362 -0.0086263 0.022264 0.713752 Step 3 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.862634E-02 | 0.200000E-04 | Ha | No | <-- DELOC | |F|max | 0.222640E-01 | 0.211671E-02 | au | No | <-- DELOC | |dR|max | 0.713752E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC cubic simple grid used for COSMO Warning: small cosmo segm dist 12 314 283 0.2211 -4.0819 3.2803 0.1514 0.6186 Warning: small cosmo segm dist 18 463 405 4.4055 0.6388 7.1552 0.1230 0.4949 Warning: small cosmo segm dist 44 1000 995 -4.8866 6.7557 -3.7194 0.1435 0.5712 Warning: small cosmo segm dist 46 1037 1052 -2.6758 11.9458 3.9260 0.1211 0.5955 Warning: small cosmo segm dist 47 1061 1121 -4.3461 4.6110 5.9384 0.0720 0.3679 Warning: small cosmo segm dist 50 1121 1061 -4.3465 4.5451 5.9093 0.0720 0.2805 Warning: small cosmo segm dist 51 1223 996 -4.5020 5.3915 -5.7383 0.1013 0.3893 Warning: small cosmo segm dist 59 1365 1095 -4.4057 0.6281 0.1119 0.1354 0.4695 Total Energy Binding E Cnvgnce Time Iter Ef -1981.847069Ha -11.8332021Ha 1.21E-02 921.5m 1 Ef -1981.909837Ha -11.8959703Ha 9.48E-03 921.5m 2 Ef -1981.910253Ha -11.8963860Ha 5.62E-03 921.5m 3 Ef -1981.910246Ha -11.8963789Ha 1.99E-03 921.6m 4 Ef -1981.909956Ha -11.8960895Ha 7.06E-04 921.6m 5 Ef -1981.909889Ha -11.8960227Ha 3.51E-04 921.6m 6 Ef -1981.909851Ha -11.8959846Ha 1.09E-04 921.6m 7 Ef -1981.909842Ha -11.8959748Ha 4.60E-05 921.7m 8 Ef -1981.909839Ha -11.8959725Ha 2.14E-05 921.7m 9 Ef -1981.909838Ha -11.8959715Ha 1.17E-05 921.7m 10 Ef -1981.909837Ha -11.8959704Ha 5.45E-06 921.8m 11 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.19710Ha -5.363eV Energy of Lowest Unoccupied Molecular Orbital: -0.13627Ha -3.708eV HOMO is orbital number 134 LUMO is orbital number 135 state eigenvalue occupation (au) (ev) 1 + 1 a -88.242136 -2401.192 2.000 2 + 2 a -18.815850 -512.006 2.000 3 + 3 a -18.768060 -510.705 2.000 4 + 4 a -18.765069 -510.624 2.000 5 + 5 a -18.764599 -510.611 2.000 6 + 6 a -14.087619 -383.344 2.000 7 + 7 a -14.064085 -382.703 2.000 8 + 8 a -14.033704 -381.877 2.000 9 + 9 a -10.018959 -272.630 2.000 10 + 10 a -9.958307 -270.979 2.000 11 + 11 a -9.929201 -270.187 2.000 12 + 12 a -9.924582 -270.062 2.000 13 + 13 a -9.923363 -270.029 2.000 14 + 14 a -9.913740 -269.767 2.000 15 + 15 a -9.906100 -269.559 2.000 16 + 16 a -9.905215 -269.535 2.000 17 + 17 a -9.903532 -269.489 2.000 18 + 18 a -9.900521 -269.407 2.000 19 + 19 a -9.900240 -269.399 2.000 20 + 20 a -9.899999 -269.393 2.000 21 + 21 a -9.896417 -269.295 2.000 22 + 22 a -9.894628 -269.247 2.000 23 + 23 a -9.894324 -269.238 2.000 24 + 24 a -9.894218 -269.235 2.000 25 + 25 a -9.893986 -269.229 2.000 26 + 26 a -9.893099 -269.205 2.000 27 + 27 a -9.889769 -269.114 2.000 28 + 28 a -9.888999 -269.093 2.000 29 + 29 a -9.887904 -269.064 2.000 30 + 30 a -9.887655 -269.057 2.000 31 + 31 a -9.886356 -269.022 2.000 32 + 32 a -9.886316 -269.020 2.000 33 + 33 a -9.885739 -269.005 2.000 34 + 34 a -9.885213 -268.990 2.000 35 + 35 a -9.884727 -268.977 2.000 36 + 36 a -9.883654 -268.948 2.000 37 + 37 a -9.876290 -268.748 2.000 38 + 38 a -7.844119 -213.449 2.000 39 + 39 a -5.865402 -159.606 2.000 40 + 40 a -5.863541 -159.555 2.000 41 + 41 a -5.862299 -159.521 2.000 42 + 42 a -1.045814 -28.458 2.000 43 + 43 a -1.035831 -28.186 2.000 44 + 44 a -0.957170 -26.046 2.000 45 + 45 a -0.952011 -25.906 2.000 46 + 46 a -0.934772 -25.436 2.000 47 + 47 a -0.821940 -22.366 2.000 48 + 48 a -0.806575 -21.948 2.000 49 + 49 a -0.801571 -21.812 2.000 50 + 50 a -0.785893 -21.385 2.000 51 + 51 a -0.778484 -21.184 2.000 52 + 52 a -0.765314 -20.825 2.000 53 + 53 a -0.729315 -19.846 2.000 54 + 54 a -0.714327 -19.438 2.000 55 + 55 a -0.697276 -18.974 2.000 56 + 56 a -0.692263 -18.837 2.000 57 + 57 a -0.686283 -18.675 2.000 58 + 58 a -0.682756 -18.579 2.000 59 + 59 a -0.681075 -18.533 2.000 60 + 60 a -0.677796 -18.444 2.000 61 + 61 a -0.673998 -18.340 2.000 62 + 62 a -0.658196 -17.910 2.000 63 + 63 a -0.632161 -17.202 2.000 64 + 64 a -0.595040 -16.192 2.000 65 + 65 a -0.573937 -15.618 2.000 66 + 66 a -0.567965 -15.455 2.000 67 + 67 a -0.565737 -15.395 2.000 68 + 68 a -0.556857 -15.153 2.000 69 + 69 a -0.553474 -15.061 2.000 70 + 70 a -0.547015 -14.885 2.000 71 + 71 a -0.540131 -14.698 2.000 72 + 72 a -0.533876 -14.528 2.000 73 + 73 a -0.517576 -14.084 2.000 74 + 74 a -0.510708 -13.897 2.000 75 + 75 a -0.494843 -13.465 2.000 76 + 76 a -0.489306 -13.315 2.000 77 + 77 a -0.479147 -13.038 2.000 78 + 78 a -0.470957 -12.815 2.000 79 + 79 a -0.464962 -12.652 2.000 80 + 80 a -0.450136 -12.249 2.000 81 + 81 a -0.440198 -11.978 2.000 82 + 82 a -0.437838 -11.914 2.000 83 + 83 a -0.433607 -11.799 2.000 84 + 84 a -0.430433 -11.713 2.000 85 + 85 a -0.427531 -11.634 2.000 86 + 86 a -0.420755 -11.449 2.000 87 + 87 a -0.418525 -11.389 2.000 88 + 88 a -0.412931 -11.236 2.000 89 + 89 a -0.411949 -11.210 2.000 90 + 90 a -0.404190 -10.999 2.000 91 + 91 a -0.402056 -10.941 2.000 92 + 92 a -0.398438 -10.842 2.000 93 + 93 a -0.396421 -10.787 2.000 94 + 94 a -0.393964 -10.720 2.000 95 + 95 a -0.387483 -10.544 2.000 96 + 96 a -0.385476 -10.489 2.000 97 + 97 a -0.382780 -10.416 2.000 98 + 98 a -0.380593 -10.356 2.000 99 + 99 a -0.379418 -10.325 2.000 100 + 100 a -0.378439 -10.298 2.000 101 + 101 a -0.375821 -10.227 2.000 102 + 102 a -0.369765 -10.062 2.000 103 + 103 a -0.355729 -9.680 2.000 104 + 104 a -0.345519 -9.402 2.000 105 + 105 a -0.343545 -9.348 2.000 106 + 106 a -0.340836 -9.275 2.000 107 + 107 a -0.338535 -9.212 2.000 108 + 108 a -0.333140 -9.065 2.000 109 + 109 a -0.332410 -9.045 2.000 110 + 110 a -0.329113 -8.956 2.000 111 + 111 a -0.327729 -8.918 2.000 112 + 112 a -0.321501 -8.748 2.000 113 + 113 a -0.320097 -8.710 2.000 114 + 114 a -0.311434 -8.475 2.000 115 + 115 a -0.309883 -8.432 2.000 116 + 116 a -0.309123 -8.412 2.000 117 + 117 a -0.302837 -8.241 2.000 118 + 118 a -0.301806 -8.213 2.000 119 + 119 a -0.299421 -8.148 2.000 120 + 120 a -0.295134 -8.031 2.000 121 + 121 a -0.290403 -7.902 2.000 122 + 122 a -0.274800 -7.478 2.000 123 + 123 a -0.266913 -7.263 2.000 124 + 124 a -0.259713 -7.067 2.000 125 + 125 a -0.246900 -6.718 2.000 126 + 126 a -0.244754 -6.660 2.000 127 + 127 a -0.240084 -6.533 2.000 128 + 128 a -0.239616 -6.520 2.000 129 + 129 a -0.234103 -6.370 2.000 130 + 130 a -0.233045 -6.341 2.000 131 + 131 a -0.231638 -6.303 2.000 132 + 132 a -0.230231 -6.265 2.000 133 + 133 a -0.228104 -6.207 2.000 134 + 134 a -0.197103 -5.363 2.000 135 + 135 a -0.136266 -3.708 0.000 136 + 136 a -0.088329 -2.404 0.000 137 + 137 a -0.069518 -1.892 0.000 138 + 138 a -0.060298 -1.641 0.000 139 + 139 a -0.053948 -1.468 0.000 140 + 140 a -0.053013 -1.443 0.000 141 + 141 a -0.050761 -1.381 0.000 142 + 142 a -0.044696 -1.216 0.000 143 + 143 a -0.032613 -0.887 0.000 144 + 144 a -0.001841 -0.050 0.000 145 + 145 a 0.004905 0.133 0.000 Orbital occupation is: 134 a ( 2) Total number electrons: 268.0 Optical excitations Iteration: 1, roots left: 2, convergence: 1.99E+00 at root: 1, time: 921.9m Iteration: 2, roots left: 2, convergence: 3.53E-03 at root: 2, time: 921.9m Iteration: 3, roots left: 2, convergence: 9.07E-04 at root: 2, time: 921.9m Iteration: 4, roots left: 2, convergence: 2.39E-03 at root: 2, time: 921.9m Iteration: 5, roots left: 1, convergence: 9.47E-04 at root: 2, time: 921.9m Iteration: 6, roots left: 1, convergence: 1.32E-03 at root: 2, time: 922.0m Iteration: 7, roots left: 1, convergence: 1.37E-05 at root: 2, time: 922.0m Iteration: 8, roots left: 1, convergence: 5.11E-04 at root: 2, time: 922.0m Iteration: 9, roots left: 0, convergence: 3.39E-06 at root: 2, time: 922.0m TDDFT excitations singlet_alda Summary of 2 lowest TDDFT excitations: singlet_alda From To TD-ex[eV] KS-ex[eV] TD-ex[nm] KS-ex[nm] [Ha] f_osc 134 -> 135 1.84 1.66 675. 749. 0.067474 0.073662 133 -> 135 2.91 2.50 426. 496. 0.107068 0.059250 df binding energy -11.8284956Ha -321.86988eV -7422.641kcal/mol Energy components: Sum of atomic energies = -1970.0138667Ha Kinetic = -16.8163417Ha Electrostatic = -2.8481831Ha Exchange-correlation = 4.5484386Ha Spin polarization = 3.2201162Ha TDDFT excitation energy = 0.0674745Ha Total Energy Binding E Time Iter Ef -1981.842362Ha -11.8284956Ha 922.1m 12 Df binding energy extrapolated to T=0K -11.8284956 Ha -321.86988 eV Diel. energy -0.037377 -0.037377 ============================================================================= DMol3/COSMO Results cosmo energy [Hartree atomic units] [eV] [kcal/mol] Total energy = -1981.842362 Total energy + OC corr. = -1981.842362 Dielectric (solvation) energy = -0.037377 -1.017 -23.45 Diel. energy + OC corr. = -0.037377 -1.017 -23.45 Surface area of cavity [au] = 1671.354 Total Volume of cavity [au] = 3709.432 Surface area of cavity [A**2] = 468.026825 Total Volume of cavity [A**3] = 549.681051 screening charge cosmo = 0.00001 corrected total = 0.00001 ============================================================================= Calculating forces for TDDFT excitation with energy 0.067474 Ha Using finite displacements Atom Coordinate Displ. (a0) Energy (Ha) 1 1 -0.010000 -1981.8423143 1 1 0.010000 -1981.8423432 1 2 -0.010000 -1981.8423293 1 2 0.010000 -1981.8423562 1 3 -0.010000 -1981.8423176 1 3 0.010000 -1981.8423623 2 1 -0.010000 -1981.8423398 2 1 0.010000 -1981.8423215 2 2 -0.010000 -1981.8423366 2 2 0.010000 -1981.8423441 2 3 -0.010000 -1981.8423385 2 3 0.010000 -1981.8423401 3 1 -0.010000 -1981.8423144 3 1 0.010000 -1981.8423408 3 2 -0.010000 -1981.8423375 3 2 0.010000 -1981.8423458 3 3 -0.010000 -1981.8423189 3 3 0.010000 -1981.8423635 4 1 -0.010000 -1981.8423931 4 1 0.010000 -1981.8422726 4 2 -0.010000 -1981.8423764 4 2 0.010000 -1981.8423061 4 3 -0.010000 -1981.8423597 4 3 0.010000 -1981.8423207 5 1 -0.010000 -1981.8423011 5 1 0.010000 -1981.8423602 5 2 -0.010000 -1981.8423438 5 2 0.010000 -1981.8423482 5 3 -0.010000 -1981.8423084 5 3 0.010000 -1981.8423658 6 1 -0.010000 -1981.8423318 6 1 0.010000 -1981.8423237 6 2 -0.010000 -1981.8423620 6 2 0.010000 -1981.8423198 6 3 -0.010000 -1981.8423555 6 3 0.010000 -1981.8423250 7 1 -0.010000 -1981.8424201 7 1 0.010000 -1981.8422667 7 2 -0.010000 -1981.8421591 7 2 0.010000 -1981.8425070 7 3 -0.010000 -1981.8424720 7 3 0.010000 -1981.8422184 8 1 -0.010000 -1981.8423566 8 1 0.010000 -1981.8423370 8 2 -0.010000 -1981.8426887 8 2 0.010000 -1981.8419495 8 3 -0.010000 -1981.8424202 8 3 0.010000 -1981.8422746 9 1 -0.010000 -1981.8422926 9 1 0.010000 -1981.8423820 9 2 -0.010000 -1981.8420652 9 2 0.010000 -1981.8425559 9 3 -0.010000 -1981.8422774 9 3 0.010000 -1981.8423994 10 1 -0.010000 -1981.8423948 10 1 0.010000 -1981.8423150 10 2 -0.010000 -1981.8424034 10 2 0.010000 -1981.8422719 10 3 -0.010000 -1981.8423364 10 3 0.010000 -1981.8423668 11 1 -0.010000 -1981.8423176 11 1 0.010000 -1981.8423822 11 2 -0.010000 -1981.8423294 11 2 0.010000 -1981.8423646 11 3 -0.010000 -1981.8422186 11 3 0.010000 -1981.8424895 12 1 -0.010000 -1981.8423014 12 1 0.010000 -1981.8423832 12 2 -0.010000 -1981.8422310 12 2 0.010000 -1981.8424208 12 3 -0.010000 -1981.8423390 12 3 0.010000 -1981.8423507 13 1 -0.010000 -1981.8423680 13 1 0.010000 -1981.8423148 13 2 -0.010000 -1981.8423792 13 2 0.010000 -1981.8422942 13 3 -0.010000 -1981.8423891 13 3 0.010000 -1981.8422932 14 1 -0.010000 -1981.8423164 14 1 0.010000 -1981.8423472 14 2 -0.010000 -1981.8422816 14 2 0.010000 -1981.8423858 14 3 -0.010000 -1981.8423386 14 3 0.010000 -1981.8423632 15 1 -0.010000 -1981.8423115 15 1 0.010000 -1981.8423775 15 2 -0.010000 -1981.8423794 15 2 0.010000 -1981.8423010 15 3 -0.010000 -1981.8423039 15 3 0.010000 -1981.8423686 16 1 -0.010000 -1981.8424019 16 1 0.010000 -1981.8422605 16 2 -0.010000 -1981.8423842 16 2 0.010000 -1981.8422764 16 3 -0.010000 -1981.8423662 16 3 0.010000 -1981.8423357 17 1 -0.010000 -1981.8423688 17 1 0.010000 -1981.8422843 17 2 -0.010000 -1981.8422920 17 2 0.010000 -1981.8423699 17 3 -0.010000 -1981.8423365 17 3 0.010000 -1981.8423689 18 1 -0.010000 -1981.8423521 18 1 0.010000 -1981.8423070 18 2 -0.010000 -1981.8423491 18 2 0.010000 -1981.8423065 18 3 -0.010000 -1981.8423489 18 3 0.010000 -1981.8423519 19 1 -0.010000 -1981.8422682 19 1 0.010000 -1981.8423856 19 2 -0.010000 -1981.8422764 19 2 0.010000 -1981.8423839 19 3 -0.010000 -1981.8423333 19 3 0.010000 -1981.8423699 20 1 -0.010000 -1981.8422765 20 1 0.010000 -1981.8423781 20 2 -0.010000 -1981.8423707 20 2 0.010000 -1981.8422901 20 3 -0.010000 -1981.8423743 20 3 0.010000 -1981.8423290 21 1 -0.010000 -1981.8423888 21 1 0.010000 -1981.8422999 21 2 -0.010000 -1981.8423347 21 2 0.010000 -1981.8423379 21 3 -0.010000 -1981.8424193 21 3 0.010000 -1981.8422474 22 1 -0.010000 -1981.8423124 22 1 0.010000 -1981.8423771 22 2 -0.010000 -1981.8423844 22 2 0.010000 -1981.8422928 22 3 -0.010000 -1981.8423552 22 3 0.010000 -1981.8423000 23 1 -0.010000 -1981.8423654 23 1 0.010000 -1981.8423228 23 2 -0.010000 -1981.8423260 23 2 0.010000 -1981.8423477 23 3 -0.010000 -1981.8423572 23 3 0.010000 -1981.8423115 24 1 -0.010000 -1981.8423006 24 1 0.010000 -1981.8423852 24 2 -0.010000 -1981.8423506 24 2 0.010000 -1981.8423210 24 3 -0.010000 -1981.8422530 24 3 0.010000 -1981.8424116 25 1 -0.010000 -1981.8423728 25 1 0.010000 -1981.8422692 25 2 -0.010000 -1981.8422946 25 2 0.010000 -1981.8423450 25 3 -0.010000 -1981.8422947 25 3 0.010000 -1981.8423620 26 1 -0.010000 -1981.8423526 26 1 0.010000 -1981.8423488 26 2 -0.010000 -1981.8423598 26 2 0.010000 -1981.8423579 26 3 -0.010000 -1981.8423526 26 3 0.010000 -1981.8423568 27 1 -0.010000 -1981.8423560 27 1 0.010000 -1981.8423606 27 2 -0.010000 -1981.8423460 27 2 0.010000 -1981.8423585 27 3 -0.010000 -1981.8423462 27 3 0.010000 -1981.8423585 28 1 -0.010000 -1981.8423474 28 1 0.010000 -1981.8423461 28 2 -0.010000 -1981.8423591 28 2 0.010000 -1981.8423539 28 3 -0.010000 -1981.8423677 28 3 0.010000 -1981.8423505 29 1 -0.010000 -1981.8423555 29 1 0.010000 -1981.8423664 29 2 -0.010000 -1981.8423502 29 2 0.010000 -1981.8423560 29 3 -0.010000 -1981.8423606 29 3 0.010000 -1981.8423465 30 1 -0.010000 -1981.8423410 30 1 0.010000 -1981.8423519 30 2 -0.010000 -1981.8423554 30 2 0.010000 -1981.8423570 30 3 -0.010000 -1981.8423531 30 3 0.010000 -1981.8423639 31 1 -0.010000 -1981.8423469 31 1 0.010000 -1981.8423544 31 2 -0.010000 -1981.8423636 31 2 0.010000 -1981.8423463 31 3 -0.010000 -1981.8423619 31 3 0.010000 -1981.8423566 32 1 -0.010000 -1981.8423388 32 1 0.010000 -1981.8423543 32 2 -0.010000 -1981.8423512 32 2 0.010000 -1981.8423599 32 3 -0.010000 -1981.8423582 32 3 0.010000 -1981.8423611 33 1 -0.010000 -1981.8423585 33 1 0.010000 -1981.8423557 33 2 -0.010000 -1981.8423391 33 2 0.010000 -1981.8423483 33 3 -0.010000 -1981.8423564 33 3 0.010000 -1981.8423576 34 1 -0.010000 -1981.8423473 34 1 0.010000 -1981.8423491 34 2 -0.010000 -1981.8423502 34 2 0.010000 -1981.8423598 34 3 -0.010000 -1981.8423558 34 3 0.010000 -1981.8423638 35 1 -0.010000 -1981.8423481 35 1 0.010000 -1981.8423436 35 2 -0.010000 -1981.8423540 35 2 0.010000 -1981.8423567 35 3 -0.010000 -1981.8423577 35 3 0.010000 -1981.8423613 36 1 -0.010000 -1981.8423559 36 1 0.010000 -1981.8423593 36 2 -0.010000 -1981.8423421 36 2 0.010000 -1981.8423597 36 3 -0.010000 -1981.8423554 36 3 0.010000 -1981.8423504 37 1 -0.010000 -1981.8423540 37 1 0.010000 -1981.8423609 37 2 -0.010000 -1981.8423627 37 2 0.010000 -1981.8423554 37 3 -0.010000 -1981.8423375 37 3 0.010000 -1981.8423516 38 1 -0.010000 -1981.8423438 38 1 0.010000 -1981.8423615 38 2 -0.010000 -1981.8423584 38 2 0.010000 -1981.8423450 38 3 -0.010000 -1981.8423544 38 3 0.010000 -1981.8423593 39 1 -0.010000 -1981.8423558 39 1 0.010000 -1981.8423598 39 2 -0.010000 -1981.8423544 39 2 0.010000 -1981.8423466 39 3 -0.010000 -1981.8423540 39 3 0.010000 -1981.8423532 40 1 -0.010000 -1981.8423567 40 1 0.010000 -1981.8423586 40 2 -0.010000 -1981.8423517 40 2 0.010000 -1981.8423663 40 3 -0.010000 -1981.8423499 40 3 0.010000 -1981.8423402 41 1 -0.010000 -1981.8423137 41 1 0.010000 -1981.8423649 41 2 -0.010000 -1981.8423485 41 2 0.010000 -1981.8423260 41 3 -0.010000 -1981.8423914 41 3 0.010000 -1981.8423009 42 1 -0.010000 -1981.8423666 42 1 0.010000 -1981.8423404 42 2 -0.010000 -1981.8423946 42 2 0.010000 -1981.8422866 42 3 -0.010000 -1981.8423298 42 3 0.010000 -1981.8423506 43 1 -0.010000 -1981.8422879 43 1 0.010000 -1981.8423572 43 2 -0.010000 -1981.8422592 43 2 0.010000 -1981.8424086 43 3 -0.010000 -1981.8422754 43 3 0.010000 -1981.8423892 44 1 -0.010000 -1981.8423573 44 1 0.010000 -1981.8423143 44 2 -0.010000 -1981.8423508 44 2 0.010000 -1981.8423368 44 3 -0.010000 -1981.8423303 44 3 0.010000 -1981.8423507 45 1 -0.010000 -1981.8423115 45 1 0.010000 -1981.8423538 45 2 -0.010000 -1981.8423481 45 2 0.010000 -1981.8423371 45 3 -0.010000 -1981.8423226 45 3 0.010000 -1981.8423471 46 1 -0.010000 -1981.8423469 46 1 0.010000 -1981.8423220 46 2 -0.010000 -1981.8423383 46 2 0.010000 -1981.8423434 46 3 -0.010000 -1981.8423457 46 3 0.010000 -1981.8423240 47 1 -0.010000 -1981.8423292 47 1 0.010000 -1981.8423396 47 2 -0.010000 -1981.8423466 47 2 0.010000 -1981.8423378 47 3 -0.010000 -1981.8423368 47 3 0.010000 -1981.8423360 48 1 -0.010000 -1981.8423347 48 1 0.010000 -1981.8423307 48 2 -0.010000 -1981.8423497 48 2 0.010000 -1981.8423353 48 3 -0.010000 -1981.8423400 48 3 0.010000 -1981.8423297 49 1 -0.010000 -1981.8423254 49 1 0.010000 -1981.8423443 49 2 -0.010000 -1981.8423548 49 2 0.010000 -1981.8423279 49 3 -0.010000 -1981.8423401 49 3 0.010000 -1981.8423389 50 1 -0.010000 -1981.8423463 50 1 0.010000 -1981.8423228 50 2 -0.010000 -1981.8423329 50 2 0.010000 -1981.8423368 50 3 -0.010000 -1981.8423422 50 3 0.010000 -1981.8423313 51 1 -0.010000 -1981.8423666 51 1 0.010000 -1981.8423462 51 2 -0.010000 -1981.8423739 51 2 0.010000 -1981.8423195 51 3 -0.010000 -1981.8423683 51 3 0.010000 -1981.8423249 52 1 -0.010000 -1981.8423327 52 1 0.010000 -1981.8423344 52 2 -0.010000 -1981.8423669 52 2 0.010000 -1981.8423490 52 3 -0.010000 -1981.8423825 52 3 0.010000 -1981.8423344 53 1 -0.010000 -1981.8423574 53 1 0.010000 -1981.8423544 53 2 -0.010000 -1981.8423312 53 2 0.010000 -1981.8423685 53 3 -0.010000 -1981.8423532 53 3 0.010000 -1981.8423604 54 1 -0.010000 -1981.8423539 54 1 0.010000 -1981.8423628 54 2 -0.010000 -1981.8423428 54 2 0.010000 -1981.8423549 54 3 -0.010000 -1981.8423421 54 3 0.010000 -1981.8423656 55 1 -0.010000 -1981.8423295 55 1 0.010000 -1981.8423594 55 2 -0.010000 -1981.8423449 55 2 0.010000 -1981.8423724 55 3 -0.010000 -1981.8423602 55 3 0.010000 -1981.8423571 56 1 -0.010000 -1981.8423473 56 1 0.010000 -1981.8423470 56 2 -0.010000 -1981.8423576 56 2 0.010000 -1981.8423580 56 3 -0.010000 -1981.8423565 56 3 0.010000 -1981.8423570 57 1 -0.010000 -1981.8423531 57 1 0.010000 -1981.8423570 57 2 -0.010000 -1981.8423531 57 2 0.010000 -1981.8423515 57 3 -0.010000 -1981.8423578 57 3 0.010000 -1981.8423536 58 1 -0.010000 -1981.8423493 58 1 0.010000 -1981.8423425 58 2 -0.010000 -1981.8423539 58 2 0.010000 -1981.8423573 58 3 -0.010000 -1981.8423586 58 3 0.010000 -1981.8423556 59 1 -0.010000 -1981.8423760 59 1 0.010000 -1981.8423441 59 2 -0.010000 -1981.8423574 59 2 0.010000 -1981.8423461 59 3 -0.010000 -1981.8423637 59 3 0.010000 -1981.8423575 60 1 -0.010000 -1981.8423553 60 1 0.010000 -1981.8423572 60 2 -0.010000 -1981.8423490 60 2 0.010000 -1981.8423497 60 3 -0.010000 -1981.8423561 60 3 0.010000 -1981.8423532 61 1 -0.010000 -1981.8423484 61 1 0.010000 -1981.8423534 61 2 -0.010000 -1981.8423564 61 2 0.010000 -1981.8423514 61 3 -0.010000 -1981.8423592 61 3 0.010000 -1981.8423580 62 1 -0.010000 -1981.8423474 62 1 0.010000 -1981.8423562 62 2 -0.010000 -1981.8423532 62 2 0.010000 -1981.8423579 62 3 -0.010000 -1981.8423560 62 3 0.010000 -1981.8423553 ========================================= Done calculating TDDFT forces Excitation energy: 0.067474 Ha Ground state dissociation energy: -11.895970 Ha Total energy for optimization: -1981.842362 Ha df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df C -8.544528 -4.237658 -8.180238 -0.001444 -0.001347 -0.002235 df C -6.195661 -5.425008 -8.439984 0.000917 -0.000378 -0.000080 df C -4.177818 -4.747057 -6.879153 -0.001320 -0.000417 -0.002227 df C -4.439913 -2.870712 -5.008051 0.006022 0.003513 0.001953 df C -6.831761 -1.722984 -4.751997 -0.002957 -0.000218 -0.002867 df C -8.852691 -2.382063 -6.317431 0.000407 0.002109 0.001525 df C -2.269296 -2.133167 -3.376307 0.007673 -0.017395 0.012677 df C -1.120662 -4.047377 -1.971480 0.000979 0.036963 0.007284 df O -1.503104 -6.375970 -1.914007 -0.004467 -0.024536 -0.006101 df N -1.318331 0.278935 -3.043599 0.003988 0.006573 -0.001518 df O 0.807830 -2.952279 -0.248191 -0.003232 -0.001762 -0.013546 df N 2.524464 -4.669993 0.548351 -0.004089 -0.009493 -0.000583 df C 4.071037 -3.725996 2.310179 0.002663 0.004250 0.004792 df C 4.111293 -1.119355 3.222411 -0.001544 -0.005213 -0.001230 df C 5.882590 -5.570580 3.248230 -0.003300 0.003920 -0.003232 df C 6.493168 0.087205 3.557623 0.007067 0.005394 0.001525 df C 6.612916 2.565819 4.397347 0.004227 -0.003897 -0.001619 df C 4.374629 3.875877 4.932383 0.002255 0.002127 -0.000148 df C 2.005912 2.691745 4.634586 -0.005871 -0.005372 -0.001830 df C 1.864507 0.231278 3.769179 -0.005082 0.004026 0.002268 df C 6.807357 -5.400201 5.778064 0.004447 -0.000161 0.008599 df C 8.514521 -7.165403 6.665647 -0.003237 0.004578 0.002762 df C 9.340501 -9.126184 5.067799 0.002131 -0.001085 0.002286 df C 8.426805 -9.329969 2.569795 -0.004231 0.001482 -0.007934 df C 6.711761 -7.588326 1.665483 0.005177 -0.002519 -0.003361 df H -10.113521 -4.750681 -9.412386 0.000193 0.000094 -0.000209 df H -5.935984 -6.881686 -9.877231 -0.000228 -0.000622 -0.000616 df H -2.350377 -5.671197 -7.099009 0.000066 0.000259 0.000858 df H -7.104589 -0.295839 -3.287533 -0.000542 -0.000289 0.000705 df H -10.678860 -1.455786 -6.079830 -0.000547 -0.000081 -0.000541 df H 8.221650 -0.922666 3.079590 -0.000376 0.000866 0.000264 df H 8.433155 3.494048 4.621194 -0.000778 -0.000436 -0.000147 df H 4.463514 5.830507 5.576412 0.000138 -0.000460 -0.000063 df H 0.277603 3.728775 5.055734 -0.000089 -0.000483 -0.000401 df H 0.043836 -0.676238 3.518849 0.000226 -0.000133 -0.000182 df H 6.090324 -3.931090 7.025425 -0.000169 -0.000878 0.000248 df H 9.200614 -7.054544 8.600911 -0.000346 0.000367 -0.000706 df H 10.683447 -10.516830 5.772174 -0.000887 0.000673 -0.000246 df H 9.088134 -10.852653 1.357374 -0.000201 0.000391 0.000042 df H 6.006373 -7.706083 -0.260421 -0.000096 -0.000731 0.000485 df C -2.856089 1.777368 -7.332427 -0.002559 0.001127 0.004524 df N -2.046887 2.160509 -4.691300 0.001311 0.005400 -0.001042 df S -0.503595 4.881917 -4.005003 -0.003461 -0.007470 -0.005689 df C -1.761893 5.845706 -1.030275 0.002148 0.000702 -0.001018 df C -0.388935 7.679737 0.287632 -0.002116 0.000551 -0.001225 df C -1.313729 8.599834 2.578893 0.001247 -0.000256 0.001082 df C -3.607550 7.727578 3.583131 -0.000522 0.000443 0.000037 df C -4.961136 5.904864 2.206804 0.000199 0.000716 0.000514 df C -4.070702 4.974673 -0.093722 -0.000947 0.001346 0.000064 df C -4.592176 8.708768 6.062657 0.001175 -0.000193 0.000546 df O -1.302179 6.746313 -5.893402 0.001020 0.002720 0.002167 df O 2.208307 4.495122 -3.639095 -0.000084 0.000893 0.002406 df H -1.871124 0.125659 -8.119397 0.000149 -0.001864 -0.000363 df H -2.375488 3.450670 -8.445084 -0.000446 -0.000602 -0.001174 df H -4.898469 1.449133 -7.425571 -0.001497 -0.001377 0.000157 df H 1.417158 8.344656 -0.440873 0.000014 -0.000021 -0.000023 df H -0.224547 10.012686 3.611501 -0.000196 0.000078 0.000211 df H -6.738053 5.180488 2.960190 0.000343 -0.000170 0.000152 df H -5.125755 3.547817 -1.129933 0.001592 0.000565 0.000312 df H -5.273922 7.161233 7.265802 -0.000098 -0.000034 0.000144 df H -6.200811 9.993298 5.763264 -0.000250 0.000249 0.000062 df H -3.133270 9.753357 7.098314 -0.000439 -0.000235 0.000037 Evaluating last optimization step: Predicted energy change = -0.004502 Ha Actual energy change = -0.003526 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 C -4.521570 -2.242472 -4.328795 2 C -3.278602 -2.870791 -4.466247 3 C -2.210806 -2.512035 -3.640291 4 C -2.349501 -1.519115 -2.650146 5 C -3.615212 -0.911764 -2.514649 6 C -4.684643 -1.260534 -3.343040 7 C -1.200859 -1.128823 -1.786665 8 C -0.593029 -2.141780 -1.043262 9 O -0.795408 -3.374018 -1.012849 10 N -0.697631 0.147606 -1.610603 11 O 0.427485 -1.562279 -0.131337 12 N 1.335889 -2.471254 0.290175 13 C 2.154300 -1.971712 1.222494 14 C 2.175602 -0.592337 1.705226 15 C 3.112932 -2.947824 1.718889 16 C 3.436037 0.046147 1.882613 17 C 3.499404 1.357773 2.326976 18 C 2.314954 2.051026 2.610105 19 C 1.061483 1.424410 2.452517 20 C 0.986655 0.122387 1.994564 21 C 3.602298 -2.857663 3.057620 22 C 4.505691 -3.791768 3.527308 23 C 4.942780 -4.829368 2.681764 24 C 4.459273 -4.937207 1.359877 25 C 3.551711 -4.015569 0.881336 26 H -5.351845 -2.513952 -4.980820 27 H -3.141188 -3.641632 -5.226805 28 H -1.243766 -3.001068 -3.756634 29 H -3.759587 -0.156551 -1.739688 30 H -5.651009 -0.770369 -3.217307 31 H 4.350710 -0.488254 1.629649 32 H 4.462633 1.848970 2.445430 33 H 2.361990 3.085372 2.950910 34 H 0.146901 1.973183 2.675379 35 H 0.023197 -0.357850 1.862095 36 H 3.222861 -2.080243 3.717695 37 H 4.868755 -3.733104 4.551406 38 H 5.653437 -5.565267 3.054503 39 H 4.809233 -5.742977 0.718291 40 H 3.178436 -4.077884 -0.137809 41 C -1.511377 0.940543 -3.880153 42 N -1.083166 1.143292 -2.482529 43 S -0.266491 2.583399 -2.119356 44 C -0.932354 3.093414 -0.545198 45 C -0.205815 4.063942 0.152208 46 C -0.695195 4.550836 1.364691 47 C -1.909033 4.089258 1.896111 48 C -2.625320 3.124720 1.167790 49 C -2.154123 2.632483 -0.049595 50 C -2.430075 4.608481 3.208220 51 O -0.689083 3.569995 -3.118654 52 O 1.168586 2.378716 -1.925726 53 H -0.990156 0.066496 -4.296600 54 H -1.257054 1.826016 -4.468946 55 H -2.592158 0.766848 -3.929443 56 H 0.749928 4.415802 -0.233300 57 H -0.118825 5.298485 1.911124 58 H -3.565624 2.741396 1.566465 59 H -2.712433 1.877424 -0.597935 60 H -2.790839 3.789561 3.844897 61 H -3.281328 5.288226 3.049788 62 H -1.658055 5.161254 3.756266 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.006105 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.566918 Norm of Displacement of Cartesian Coordinates: 3.924281 Norm of Displacement of Delocalized Coordinates: 0.283459 Norm of Displacement of Cartesian Coordinates: 1.940036 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 4 -1981.8423623 -0.0035262 0.036963 0.508218 Step 4 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.352616E-02 | 0.200000E-04 | Ha | No | <-- DELOC | |F|max | 0.369626E-01 | 0.211671E-02 | au | No | <-- DELOC | |dR|max | 0.508218E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC cubic simple grid used for COSMO Warning: small cosmo segm dist 7 185 276 0.4845 -1.4669 -5.8063 0.0880 0.6622 Warning: small cosmo segm dist 10 276 185 0.4588 -1.4522 -5.8891 0.0880 0.4008 Warning: small cosmo segm dist 43 998 1220 -4.2403 5.2213 -5.8020 0.0618 0.4296 Warning: small cosmo segm dist 50 1136 1052 -3.2701 11.8255 4.5565 0.1096 0.6726 Warning: small cosmo segm dist 51 1220 998 -4.1940 5.2618 -5.7964 0.0618 0.4358 Total Energy Binding E Cnvgnce Time Iter Ef -1981.875737Ha -11.8618701Ha 9.64E-03 1202.0m 1 Ef -1981.902044Ha -11.8881774Ha 7.65E-03 1202.0m 2 Ef -1981.902561Ha -11.8886944Ha 4.92E-03 1202.1m 3 Ef -1981.902450Ha -11.8885832Ha 1.71E-03 1202.1m 4 Ef -1981.902205Ha -11.8883379Ha 6.32E-04 1202.1m 5 Ef -1981.902134Ha -11.8882676Ha 2.37E-04 1202.2m 6 Ef -1981.902113Ha -11.8882466Ha 7.65E-05 1202.2m 7 Ef -1981.902109Ha -11.8882418Ha 3.83E-05 1202.2m 8 Ef -1981.902106Ha -11.8882393Ha 1.47E-05 1202.3m 9 Ef -1981.902105Ha -11.8882386Ha 6.82E-06 1202.3m 10 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.19240Ha -5.236eV Energy of Lowest Unoccupied Molecular Orbital: -0.14157Ha -3.852eV HOMO is orbital number 134 LUMO is orbital number 135 state eigenvalue occupation (au) (ev) 1 + 1 a -88.242109 -2401.191 2.000 2 + 2 a -18.813263 -511.935 2.000 3 + 3 a -18.768160 -510.708 2.000 4 + 4 a -18.767627 -510.693 2.000 5 + 5 a -18.764645 -510.612 2.000 6 + 6 a -14.088751 -383.375 2.000 7 + 7 a -14.066812 -382.778 2.000 8 + 8 a -14.032019 -381.831 2.000 9 + 9 a -10.019097 -272.634 2.000 10 + 10 a -9.959859 -271.022 2.000 11 + 11 a -9.926168 -270.105 2.000 12 + 12 a -9.925855 -270.096 2.000 13 + 13 a -9.924939 -270.071 2.000 14 + 14 a -9.915820 -269.823 2.000 15 + 15 a -9.906136 -269.560 2.000 16 + 16 a -9.905819 -269.551 2.000 17 + 17 a -9.903326 -269.483 2.000 18 + 18 a -9.901498 -269.434 2.000 19 + 19 a -9.899276 -269.373 2.000 20 + 20 a -9.899256 -269.373 2.000 21 + 21 a -9.897750 -269.332 2.000 22 + 22 a -9.895719 -269.276 2.000 23 + 23 a -9.894986 -269.256 2.000 24 + 24 a -9.894446 -269.242 2.000 25 + 25 a -9.894161 -269.234 2.000 26 + 26 a -9.893890 -269.227 2.000 27 + 27 a -9.888507 -269.080 2.000 28 + 28 a -9.887186 -269.044 2.000 29 + 29 a -9.886495 -269.025 2.000 30 + 30 a -9.886059 -269.013 2.000 31 + 31 a -9.885157 -268.989 2.000 32 + 32 a -9.884500 -268.971 2.000 33 + 33 a -9.884463 -268.970 2.000 34 + 34 a -9.883930 -268.956 2.000 35 + 35 a -9.883874 -268.954 2.000 36 + 36 a -9.882797 -268.925 2.000 37 + 37 a -9.876375 -268.750 2.000 38 + 38 a -7.844168 -213.451 2.000 39 + 39 a -5.865450 -159.607 2.000 40 + 40 a -5.863563 -159.556 2.000 41 + 41 a -5.862355 -159.523 2.000 42 + 42 a -1.046133 -28.467 2.000 43 + 43 a -1.037737 -28.238 2.000 44 + 44 a -0.959481 -26.109 2.000 45 + 45 a -0.954455 -25.972 2.000 46 + 46 a -0.934086 -25.418 2.000 47 + 47 a -0.821695 -22.359 2.000 48 + 48 a -0.805578 -21.921 2.000 49 + 49 a -0.801861 -21.820 2.000 50 + 50 a -0.786856 -21.411 2.000 51 + 51 a -0.777426 -21.155 2.000 52 + 52 a -0.762394 -20.746 2.000 53 + 53 a -0.729576 -19.853 2.000 54 + 54 a -0.715505 -19.470 2.000 55 + 55 a -0.695552 -18.927 2.000 56 + 56 a -0.692545 -18.845 2.000 57 + 57 a -0.687315 -18.703 2.000 58 + 58 a -0.681702 -18.550 2.000 59 + 59 a -0.680091 -18.506 2.000 60 + 60 a -0.678838 -18.472 2.000 61 + 61 a -0.673268 -18.321 2.000 62 + 62 a -0.658799 -17.927 2.000 63 + 63 a -0.632563 -17.213 2.000 64 + 64 a -0.593848 -16.159 2.000 65 + 65 a -0.573843 -15.615 2.000 66 + 66 a -0.568105 -15.459 2.000 67 + 67 a -0.565635 -15.392 2.000 68 + 68 a -0.557500 -15.170 2.000 69 + 69 a -0.553187 -15.053 2.000 70 + 70 a -0.546456 -14.870 2.000 71 + 71 a -0.538938 -14.665 2.000 72 + 72 a -0.532932 -14.502 2.000 73 + 73 a -0.517171 -14.073 2.000 74 + 74 a -0.511141 -13.909 2.000 75 + 75 a -0.495154 -13.474 2.000 76 + 76 a -0.489595 -13.323 2.000 77 + 77 a -0.479503 -13.048 2.000 78 + 78 a -0.471346 -12.826 2.000 79 + 79 a -0.464592 -12.642 2.000 80 + 80 a -0.450158 -12.249 2.000 81 + 81 a -0.441678 -12.019 2.000 82 + 82 a -0.437030 -11.892 2.000 83 + 83 a -0.433995 -11.810 2.000 84 + 84 a -0.430554 -11.716 2.000 85 + 85 a -0.427606 -11.636 2.000 86 + 86 a -0.420551 -11.444 2.000 87 + 87 a -0.418073 -11.376 2.000 88 + 88 a -0.412784 -11.232 2.000 89 + 89 a -0.412124 -11.214 2.000 90 + 90 a -0.403955 -10.992 2.000 91 + 91 a -0.401712 -10.931 2.000 92 + 92 a -0.398784 -10.851 2.000 93 + 93 a -0.396968 -10.802 2.000 94 + 94 a -0.394135 -10.725 2.000 95 + 95 a -0.387951 -10.557 2.000 96 + 96 a -0.384881 -10.473 2.000 97 + 97 a -0.382314 -10.403 2.000 98 + 98 a -0.380904 -10.365 2.000 99 + 99 a -0.379325 -10.322 2.000 100 + 100 a -0.377021 -10.259 2.000 101 + 101 a -0.374863 -10.201 2.000 102 + 102 a -0.369150 -10.045 2.000 103 + 103 a -0.357667 -9.733 2.000 104 + 104 a -0.345815 -9.410 2.000 105 + 105 a -0.344013 -9.361 2.000 106 + 106 a -0.341298 -9.287 2.000 107 + 107 a -0.340322 -9.261 2.000 108 + 108 a -0.333091 -9.064 2.000 109 + 109 a -0.332035 -9.035 2.000 110 + 110 a -0.329786 -8.974 2.000 111 + 111 a -0.328165 -8.930 2.000 112 + 112 a -0.321315 -8.743 2.000 113 + 113 a -0.319606 -8.697 2.000 114 + 114 a -0.312239 -8.496 2.000 115 + 115 a -0.309978 -8.435 2.000 116 + 116 a -0.308782 -8.402 2.000 117 + 117 a -0.302324 -8.227 2.000 118 + 118 a -0.300942 -8.189 2.000 119 + 119 a -0.299443 -8.148 2.000 120 + 120 a -0.295997 -8.054 2.000 121 + 121 a -0.290452 -7.904 2.000 122 + 122 a -0.275907 -7.508 2.000 123 + 123 a -0.266982 -7.265 2.000 124 + 124 a -0.261231 -7.108 2.000 125 + 125 a -0.247989 -6.748 2.000 126 + 126 a -0.244635 -6.657 2.000 127 + 127 a -0.241328 -6.567 2.000 128 + 128 a -0.238062 -6.478 2.000 129 + 129 a -0.233859 -6.364 2.000 130 + 130 a -0.231230 -6.292 2.000 131 + 131 a -0.230675 -6.277 2.000 132 + 132 a -0.229307 -6.240 2.000 133 + 133 a -0.227156 -6.181 2.000 134 + 134 a -0.192401 -5.236 2.000 135 + 135 a -0.141569 -3.852 0.000 136 + 136 a -0.086809 -2.362 0.000 137 + 137 a -0.069967 -1.904 0.000 138 + 138 a -0.060978 -1.659 0.000 139 + 139 a -0.054009 -1.470 0.000 140 + 140 a -0.051640 -1.405 0.000 141 + 141 a -0.051488 -1.401 0.000 142 + 142 a -0.043245 -1.177 0.000 143 + 143 a -0.031864 -0.867 0.000 144 + 144 a -0.002104 -0.057 0.000 145 + 145 a 0.004472 0.122 0.000 Orbital occupation is: 134 a ( 2) Total number electrons: 268.0 Optical excitations Iteration: 1, roots left: 2, convergence: 2.00E+00 at root: 1, time: 1202.4m Iteration: 2, roots left: 2, convergence: 6.99E-04 at root: 1, time: 1202.4m Iteration: 3, roots left: 1, convergence: 6.94E-05 at root: 1, time: 1202.4m Iteration: 4, roots left: 2, convergence: 1.78E-04 at root: 2, time: 1202.5m Iteration: 5, roots left: 1, convergence: 5.08E-05 at root: 2, time: 1202.5m Iteration: 6, roots left: 1, convergence: 8.54E-05 at root: 2, time: 1202.5m Iteration: 7, roots left: 1, convergence: 1.18E-05 at root: 2, time: 1202.5m Iteration: 8, roots left: 1, convergence: 4.05E-05 at root: 2, time: 1202.6m Iteration: 9, roots left: 0, convergence: 8.49E-06 at root: 2, time: 1202.6m TDDFT excitations singlet_alda Summary of 2 lowest TDDFT excitations: singlet_alda From To TD-ex[eV] KS-ex[eV] TD-ex[nm] KS-ex[nm] [Ha] f_osc 134 -> 135 1.53 1.38 809. 896. 0.056305 0.047393 133 -> 135 2.39 2.33 518. 532. 0.088008 0.021736 df binding energy -11.8319330Ha -321.96342eV -7424.798kcal/mol Energy components: Sum of atomic energies = -1970.0138667Ha Kinetic = -16.8030981Ha Electrostatic = -2.8538203Ha Exchange-correlation = 4.5485638Ha Spin polarization = 3.2201162Ha TDDFT excitation energy = 0.0563054Ha Total Energy Binding E Time Iter Ef -1981.845800Ha -11.8319330Ha 1202.7m 11 Df binding energy extrapolated to T=0K -11.8319330 Ha -321.96342 eV Diel. energy -0.037057 -0.037057 ============================================================================= DMol3/COSMO Results cosmo energy [Hartree atomic units] [eV] [kcal/mol] Total energy = -1981.845800 Total energy + OC corr. = -1981.845800 Dielectric (solvation) energy = -0.037057 -1.008 -23.25 Diel. energy + OC corr. = -0.037057 -1.008 -23.25 Surface area of cavity [au] = 1668.030 Total Volume of cavity [au] = 3709.447 Surface area of cavity [A**2] = 467.095845 Total Volume of cavity [A**3] = 549.683378 screening charge cosmo = 0.00000 corrected total = 0.00000 ============================================================================= Calculating forces for TDDFT excitation with energy 0.056305 Ha Using finite displacements Atom Coordinate Displ. (a0) Energy (Ha) 1 1 -0.010000 -1981.8457603 1 1 0.010000 -1981.8457731 1 2 -0.010000 -1981.8457650 1 2 0.010000 -1981.8457927 1 3 -0.010000 -1981.8457602 1 3 0.010000 -1981.8457904 2 1 -0.010000 -1981.8457695 2 1 0.010000 -1981.8457595 2 2 -0.010000 -1981.8457773 2 2 0.010000 -1981.8457722 2 3 -0.010000 -1981.8457731 2 3 0.010000 -1981.8457779 3 1 -0.010000 -1981.8457526 3 1 0.010000 -1981.8457737 3 2 -0.010000 -1981.8457726 3 2 0.010000 -1981.8457810 3 3 -0.010000 -1981.8457594 3 3 0.010000 -1981.8457952 4 1 -0.010000 -1981.8458095 4 1 0.010000 -1981.8457265 4 2 -0.010000 -1981.8458050 4 2 0.010000 -1981.8457518 4 3 -0.010000 -1981.8458002 4 3 0.010000 -1981.8457577 5 1 -0.010000 -1981.8457457 5 1 0.010000 -1981.8457867 5 2 -0.010000 -1981.8457666 5 2 0.010000 -1981.8457884 5 3 -0.010000 -1981.8457469 5 3 0.010000 -1981.8458038 6 1 -0.010000 -1981.8457610 6 1 0.010000 -1981.8457700 6 2 -0.010000 -1981.8457932 6 2 0.010000 -1981.8457637 6 3 -0.010000 -1981.8457929 6 3 0.010000 -1981.8457612 7 1 -0.010000 -1981.8458076 7 1 0.010000 -1981.8457371 7 2 -0.010000 -1981.8455286 7 2 0.010000 -1981.8460096 7 3 -0.010000 -1981.8459168 7 3 0.010000 -1981.8456318 8 1 -0.010000 -1981.8457960 8 1 0.010000 -1981.8457577 8 2 -0.010000 -1981.8461665 8 2 0.010000 -1981.8453417 8 3 -0.010000 -1981.8457748 8 3 0.010000 -1981.8457815 9 1 -0.010000 -1981.8457546 9 1 0.010000 -1981.8458257 9 2 -0.010000 -1981.8454957 9 2 0.010000 -1981.8460338 9 3 -0.010000 -1981.8457850 9 3 0.010000 -1981.8458017 10 1 -0.010000 -1981.8458758 10 1 0.010000 -1981.8457002 10 2 -0.010000 -1981.8458494 10 2 0.010000 -1981.8456987 10 3 -0.010000 -1981.8458144 10 3 0.010000 -1981.8457597 11 1 -0.010000 -1981.8458003 11 1 0.010000 -1981.8457657 11 2 -0.010000 -1981.8457721 11 2 0.010000 -1981.8458160 11 3 -0.010000 -1981.8456673 11 3 0.010000 -1981.8459155 12 1 -0.010000 -1981.8456846 12 1 0.010000 -1981.8458652 12 2 -0.010000 -1981.8457271 12 2 0.010000 -1981.8458297 12 3 -0.010000 -1981.8457648 12 3 0.010000 -1981.8458002 13 1 -0.010000 -1981.8458177 13 1 0.010000 -1981.8457172 13 2 -0.010000 -1981.8458125 13 2 0.010000 -1981.8457206 13 3 -0.010000 -1981.8458399 13 3 0.010000 -1981.8457379 14 1 -0.010000 -1981.8457395 14 1 0.010000 -1981.8457960 14 2 -0.010000 -1981.8457057 14 2 0.010000 -1981.8458328 14 3 -0.010000 -1981.8457626 14 3 0.010000 -1981.8458110 15 1 -0.010000 -1981.8457277 15 1 0.010000 -1981.8458287 15 2 -0.010000 -1981.8458208 15 2 0.010000 -1981.8457278 15 3 -0.010000 -1981.8457299 15 3 0.010000 -1981.8458146 16 1 -0.010000 -1981.8458308 16 1 0.010000 -1981.8457013 16 2 -0.010000 -1981.8458295 16 2 0.010000 -1981.8457070 16 3 -0.010000 -1981.8458065 16 3 0.010000 -1981.8457686 17 1 -0.010000 -1981.8457922 17 1 0.010000 -1981.8457353 17 2 -0.010000 -1981.8457326 17 2 0.010000 -1981.8457996 17 3 -0.010000 -1981.8457748 17 3 0.010000 -1981.8458012 18 1 -0.010000 -1981.8457925 18 1 0.010000 -1981.8457394 18 2 -0.010000 -1981.8457856 18 2 0.010000 -1981.8457444 18 3 -0.010000 -1981.8457876 18 3 0.010000 -1981.8457856 19 1 -0.010000 -1981.8457010 19 1 0.010000 -1981.8458196 19 2 -0.010000 -1981.8457120 19 2 0.010000 -1981.8458218 19 3 -0.010000 -1981.8457634 19 3 0.010000 -1981.8458104 20 1 -0.010000 -1981.8457238 20 1 0.010000 -1981.8458027 20 2 -0.010000 -1981.8458184 20 2 0.010000 -1981.8457155 20 3 -0.010000 -1981.8458133 20 3 0.010000 -1981.8457601 21 1 -0.010000 -1981.8458308 21 1 0.010000 -1981.8457215 21 2 -0.010000 -1981.8457557 21 2 0.010000 -1981.8457831 21 3 -0.010000 -1981.8458585 21 3 0.010000 -1981.8456750 22 1 -0.010000 -1981.8457453 22 1 0.010000 -1981.8458114 22 2 -0.010000 -1981.8458216 22 2 0.010000 -1981.8457264 22 3 -0.010000 -1981.8457818 22 3 0.010000 -1981.8457433 23 1 -0.010000 -1981.8458014 23 1 0.010000 -1981.8457575 23 2 -0.010000 -1981.8457666 23 2 0.010000 -1981.8457805 23 3 -0.010000 -1981.8457975 23 3 0.010000 -1981.8457456 24 1 -0.010000 -1981.8457303 24 1 0.010000 -1981.8458231 24 2 -0.010000 -1981.8457928 24 2 0.010000 -1981.8457473 24 3 -0.010000 -1981.8456832 24 3 0.010000 -1981.8458493 25 1 -0.010000 -1981.8458130 25 1 0.010000 -1981.8457429 25 2 -0.010000 -1981.8457156 25 2 0.010000 -1981.8458324 25 3 -0.010000 -1981.8457503 25 3 0.010000 -1981.8457814 26 1 -0.010000 -1981.8457850 26 1 0.010000 -1981.8457853 26 2 -0.010000 -1981.8457948 26 2 0.010000 -1981.8457929 26 3 -0.010000 -1981.8457868 26 3 0.010000 -1981.8457933 27 1 -0.010000 -1981.8457919 27 1 0.010000 -1981.8457961 27 2 -0.010000 -1981.8457819 27 2 0.010000 -1981.8457927 27 3 -0.010000 -1981.8457837 27 3 0.010000 -1981.8457930 28 1 -0.010000 -1981.8457839 28 1 0.010000 -1981.8457814 28 2 -0.010000 -1981.8457926 28 2 0.010000 -1981.8457912 28 3 -0.010000 -1981.8458029 28 3 0.010000 -1981.8457867 29 1 -0.010000 -1981.8457946 29 1 0.010000 -1981.8457935 29 2 -0.010000 -1981.8457905 29 2 0.010000 -1981.8457846 29 3 -0.010000 -1981.8457917 29 3 0.010000 -1981.8457841 30 1 -0.010000 -1981.8457822 30 1 0.010000 -1981.8457841 30 2 -0.010000 -1981.8457905 30 2 0.010000 -1981.8457938 30 3 -0.010000 -1981.8457906 30 3 0.010000 -1981.8457995 31 1 -0.010000 -1981.8457802 31 1 0.010000 -1981.8457883 31 2 -0.010000 -1981.8457981 31 2 0.010000 -1981.8457850 31 3 -0.010000 -1981.8457959 31 3 0.010000 -1981.8457945 32 1 -0.010000 -1981.8457750 32 1 0.010000 -1981.8457895 32 2 -0.010000 -1981.8457903 32 2 0.010000 -1981.8457921 32 3 -0.010000 -1981.8457918 32 3 0.010000 -1981.8457948 33 1 -0.010000 -1981.8457958 33 1 0.010000 -1981.8457924 33 2 -0.010000 -1981.8457799 33 2 0.010000 -1981.8457824 33 3 -0.010000 -1981.8457944 33 3 0.010000 -1981.8457930 34 1 -0.010000 -1981.8457832 34 1 0.010000 -1981.8457781 34 2 -0.010000 -1981.8457925 34 2 0.010000 -1981.8457897 34 3 -0.010000 -1981.8457925 34 3 0.010000 -1981.8457968 35 1 -0.010000 -1981.8457829 35 1 0.010000 -1981.8457807 35 2 -0.010000 -1981.8457876 35 2 0.010000 -1981.8457946 35 3 -0.010000 -1981.8457960 35 3 0.010000 -1981.8457914 36 1 -0.010000 -1981.8457888 36 1 0.010000 -1981.8457977 36 2 -0.010000 -1981.8457760 36 2 0.010000 -1981.8457965 36 3 -0.010000 -1981.8457825 36 3 0.010000 -1981.8457891 37 1 -0.010000 -1981.8457919 37 1 0.010000 -1981.8457946 37 2 -0.010000 -1981.8457965 37 2 0.010000 -1981.8457929 37 3 -0.010000 -1981.8457746 37 3 0.010000 -1981.8457879 38 1 -0.010000 -1981.8457844 38 1 0.010000 -1981.8457961 38 2 -0.010000 -1981.8457929 38 2 0.010000 -1981.8457852 38 3 -0.010000 -1981.8457936 38 3 0.010000 -1981.8457954 39 1 -0.010000 -1981.8457927 39 1 0.010000 -1981.8457939 39 2 -0.010000 -1981.8457891 39 2 0.010000 -1981.8457836 39 3 -0.010000 -1981.8457924 39 3 0.010000 -1981.8457852 40 1 -0.010000 -1981.8457902 40 1 0.010000 -1981.8457955 40 2 -0.010000 -1981.8457884 40 2 0.010000 -1981.8458010 40 3 -0.010000 -1981.8457852 40 3 0.010000 -1981.8457774 41 1 -0.010000 -1981.8457426 41 1 0.010000 -1981.8458073 41 2 -0.010000 -1981.8457981 41 2 0.010000 -1981.8457498 41 3 -0.010000 -1981.8458234 41 3 0.010000 -1981.8457431 42 1 -0.010000 -1981.8457959 42 1 0.010000 -1981.8457713 42 2 -0.010000 -1981.8458639 42 2 0.010000 -1981.8456774 42 3 -0.010000 -1981.8457432 42 3 0.010000 -1981.8458074 43 1 -0.010000 -1981.8457105 43 1 0.010000 -1981.8458160 43 2 -0.010000 -1981.8456546 43 2 0.010000 -1981.8458941 43 3 -0.010000 -1981.8457099 43 3 0.010000 -1981.8458358 44 1 -0.010000 -1981.8457832 44 1 0.010000 -1981.8457534 44 2 -0.010000 -1981.8457797 44 2 0.010000 -1981.8457784 44 3 -0.010000 -1981.8457735 44 3 0.010000 -1981.8457808 45 1 -0.010000 -1981.8457503 45 1 0.010000 -1981.8457817 45 2 -0.010000 -1981.8457975 45 2 0.010000 -1981.8457580 45 3 -0.010000 -1981.8457539 45 3 0.010000 -1981.8457869 46 1 -0.010000 -1981.8457771 46 1 0.010000 -1981.8457594 46 2 -0.010000 -1981.8457684 46 2 0.010000 -1981.8457859 46 3 -0.010000 -1981.8457860 46 3 0.010000 -1981.8457503 47 1 -0.010000 -1981.8457677 47 1 0.010000 -1981.8457711 47 2 -0.010000 -1981.8457876 47 2 0.010000 -1981.8457657 47 3 -0.010000 -1981.8457621 47 3 0.010000 -1981.8457806 48 1 -0.010000 -1981.8457685 48 1 0.010000 -1981.8457650 48 2 -0.010000 -1981.8457826 48 2 0.010000 -1981.8457770 48 3 -0.010000 -1981.8457802 48 3 0.010000 -1981.8457614 49 1 -0.010000 -1981.8457551 49 1 0.010000 -1981.8457834 49 2 -0.010000 -1981.8457891 49 2 0.010000 -1981.8457686 49 3 -0.010000 -1981.8457658 49 3 0.010000 -1981.8457744 50 1 -0.010000 -1981.8457718 50 1 0.010000 -1981.8457690 50 2 -0.010000 -1981.8457588 50 2 0.010000 -1981.8457823 50 3 -0.010000 -1981.8457752 50 3 0.010000 -1981.8457685 51 1 -0.010000 -1981.8458055 51 1 0.010000 -1981.8457799 51 2 -0.010000 -1981.8458112 51 2 0.010000 -1981.8457540 51 3 -0.010000 -1981.8457998 51 3 0.010000 -1981.8457639 52 1 -0.010000 -1981.8457767 52 1 0.010000 -1981.8457649 52 2 -0.010000 -1981.8458064 52 2 0.010000 -1981.8458037 52 3 -0.010000 -1981.8458200 52 3 0.010000 -1981.8457694 53 1 -0.010000 -1981.8457906 53 1 0.010000 -1981.8457930 53 2 -0.010000 -1981.8457720 53 2 0.010000 -1981.8458006 53 3 -0.010000 -1981.8457859 53 3 0.010000 -1981.8458013 54 1 -0.010000 -1981.8457957 54 1 0.010000 -1981.8457921 54 2 -0.010000 -1981.8457843 54 2 0.010000 -1981.8457861 54 3 -0.010000 -1981.8457829 54 3 0.010000 -1981.8457978 55 1 -0.010000 -1981.8457852 55 1 0.010000 -1981.8457754 55 2 -0.010000 -1981.8457908 55 2 0.010000 -1981.8457985 55 3 -0.010000 -1981.8457923 55 3 0.010000 -1981.8457959 56 1 -0.010000 -1981.8457784 56 1 0.010000 -1981.8457852 56 2 -0.010000 -1981.8457887 56 2 0.010000 -1981.8457991 56 3 -0.010000 -1981.8457949 56 3 0.010000 -1981.8457906 57 1 -0.010000 -1981.8457890 57 1 0.010000 -1981.8457916 57 2 -0.010000 -1981.8457880 57 2 0.010000 -1981.8457894 57 3 -0.010000 -1981.8457911 57 3 0.010000 -1981.8457899 58 1 -0.010000 -1981.8457877 58 1 0.010000 -1981.8457776 58 2 -0.010000 -1981.8457926 58 2 0.010000 -1981.8457943 58 3 -0.010000 -1981.8457942 58 3 0.010000 -1981.8457914 59 1 -0.010000 -1981.8458001 59 1 0.010000 -1981.8457812 59 2 -0.010000 -1981.8457874 59 2 0.010000 -1981.8457892 59 3 -0.010000 -1981.8457906 59 3 0.010000 -1981.8457900 60 1 -0.010000 -1981.8457954 60 1 0.010000 -1981.8457909 60 2 -0.010000 -1981.8457905 60 2 0.010000 -1981.8457821 60 3 -0.010000 -1981.8457895 60 3 0.010000 -1981.8457914 61 1 -0.010000 -1981.8457865 61 1 0.010000 -1981.8457874 61 2 -0.010000 -1981.8457912 61 2 0.010000 -1981.8457869 61 3 -0.010000 -1981.8457954 61 3 0.010000 -1981.8457932 62 1 -0.010000 -1981.8457880 62 1 0.010000 -1981.8457870 62 2 -0.010000 -1981.8457928 62 2 0.010000 -1981.8457907 62 3 -0.010000 -1981.8457933 62 3 0.010000 -1981.8457879 ========================================= Done calculating TDDFT forces Excitation energy: 0.056305 Ha Ground state dissociation energy: -11.888238 Ha Total energy for optimization: -1981.845800 Ha df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df C -8.722923 -4.194464 -7.997147 -0.000639 -0.001385 -0.001509 df C -6.410037 -5.443475 -8.286508 0.000497 0.000254 -0.000242 df C -4.342353 -4.784816 -6.786440 -0.001055 -0.000422 -0.001791 df C -4.518715 -2.861389 -4.954235 0.004150 0.002661 0.002125 df C -6.869244 -1.639343 -4.675046 -0.002050 -0.001091 -0.002843 df C -8.941371 -2.287358 -6.174079 -0.000452 0.001478 0.001585 df C -2.303719 -2.164521 -3.367516 0.003526 -0.024050 0.014249 df C -1.179043 -4.040735 -1.932291 0.001914 0.041240 -0.000339 df O -1.569897 -6.355546 -1.750179 -0.003556 -0.026905 -0.000834 df N -1.278790 0.234864 -3.029483 0.008781 0.007534 0.002737 df O 0.710559 -2.880718 -0.136940 0.001731 -0.002196 -0.012410 df N 2.510837 -4.507865 0.554702 -0.009033 -0.005130 -0.001769 df C 4.071712 -3.586824 2.326078 0.005026 0.004596 0.005096 df C 4.074204 -1.003596 3.305063 -0.002828 -0.006352 -0.002420 df C 5.892421 -5.460515 3.174762 -0.005051 0.004650 -0.004233 df C 6.436336 0.226023 3.682444 0.006476 0.006124 0.001895 df C 6.528514 2.677403 4.608044 0.002845 -0.003353 -0.001321 df C 4.280197 3.945878 5.185559 0.002655 0.002058 0.000102 df C 1.929336 2.744692 4.841159 -0.005929 -0.005486 -0.002350 df C 1.816541 0.312057 3.891855 -0.003942 0.005145 0.002659 df C 6.905479 -5.348431 5.674424 0.005460 -0.001374 0.009171 df C 8.623634 -7.144175 6.476224 -0.003305 0.004759 0.001923 df C 9.377385 -9.088303 4.825026 0.002197 -0.000696 0.002591 df C 8.369058 -9.246148 2.362378 -0.004642 0.002274 -0.008305 df C 6.642967 -7.472805 1.543610 0.003503 -0.005837 -0.001555 df H -10.335049 -4.697564 -9.177235 -0.000015 0.000092 -0.000325 df H -6.218826 -6.939273 -9.694284 -0.000209 -0.000540 -0.000465 df H -2.545066 -5.763651 -7.023579 0.000125 0.000074 0.000809 df H -7.069271 -0.165636 -3.244268 0.000056 0.000294 0.000379 df H -10.735994 -1.307313 -5.917615 -0.000095 -0.000166 -0.000446 df H 8.175120 -0.747790 3.171476 -0.000405 0.000655 0.000069 df H 8.337929 3.618426 4.868528 -0.000728 -0.000090 -0.000153 df H 4.346621 5.879566 5.895871 0.000170 -0.000127 0.000070 df H 0.191136 3.750225 5.296730 0.000258 0.000139 -0.000211 df H 0.005332 -0.605021 3.610135 0.000109 -0.000353 0.000234 df H 6.242962 -3.892972 6.966443 -0.000447 -0.001027 -0.000328 df H 9.380028 -7.071070 8.387666 -0.000136 0.000181 -0.000665 df H 10.735321 -10.500341 5.458344 -0.000589 0.000386 -0.000090 df H 8.977279 -10.756104 1.106453 -0.000059 0.000273 0.000360 df H 5.873160 -7.550117 -0.359984 -0.000263 -0.000629 0.000390 df C -2.458692 1.655336 -7.463940 -0.003234 0.002414 0.004018 df N -1.880614 2.089265 -4.769343 0.001231 0.009325 -0.003210 df S -0.333553 4.775370 -4.015279 -0.005275 -0.011979 -0.006293 df C -1.710920 5.767752 -1.100742 0.001494 0.000062 -0.000363 df C -0.321303 7.524282 0.301454 -0.001568 0.001975 -0.001651 df C -1.293460 8.431223 2.577041 0.000885 -0.000877 0.001783 df C -3.650834 7.622913 3.481131 -0.000175 0.001096 -0.000927 df C -5.027585 5.890994 2.012874 0.000173 0.000280 0.000941 df C -4.089472 4.974499 -0.273468 -0.001415 0.001024 -0.000426 df C -4.672309 8.571022 5.958634 0.000140 -0.001174 0.000337 df O -1.001974 6.643774 -5.951151 0.001281 0.002860 0.001793 df O 2.352725 4.346437 -3.518349 0.000588 0.000133 0.002528 df H -1.419619 -0.016408 -8.127525 -0.000121 -0.001432 -0.000772 df H -1.867270 3.305565 -8.557435 0.000182 -0.000091 -0.000742 df H -4.486299 1.341837 -7.729307 0.000487 -0.000387 -0.000180 df H 1.541504 8.120302 -0.337782 -0.000337 -0.000521 0.000210 df H -0.184765 9.770350 3.684306 -0.000134 -0.000070 0.000060 df H -6.857834 5.222671 2.685377 0.000506 -0.000087 0.000139 df H -5.159702 3.612414 -1.379690 0.000944 -0.000090 0.000032 df H -5.445469 7.016557 7.094708 0.000224 0.000419 -0.000095 df H -6.221106 9.925280 5.655016 -0.000046 0.000215 0.000111 df H -3.205220 9.527309 7.067322 0.000047 0.000107 0.000272 Evaluating last optimization step: Predicted energy change = -0.006105 Ha Actual energy change = -0.003437 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 C -4.615972 -2.219615 -4.231908 2 C -3.392045 -2.880563 -4.385031 3 C -2.297874 -2.532015 -3.591229 4 C -2.391201 -1.514182 -2.621668 5 C -3.635047 -0.867503 -2.473928 6 C -4.731570 -1.210418 -3.267182 7 C -1.219076 -1.145415 -1.782013 8 C -0.623923 -2.138265 -1.022524 9 O -0.830754 -3.363210 -0.926155 10 N -0.676707 0.124285 -1.603133 11 O 0.376012 -1.524410 -0.072466 12 N 1.328678 -2.385459 0.293536 13 C 2.154657 -1.898066 1.230907 14 C 2.155976 -0.531080 1.748964 15 C 3.118135 -2.889580 1.680012 16 C 3.405962 0.119606 1.948666 17 C 3.454741 1.416821 2.438472 18 C 2.264983 2.088069 2.744080 19 C 1.020960 1.452428 2.561831 20 C 0.961272 0.165133 2.059481 21 C 3.654222 -2.830268 3.002776 22 C 4.563431 -3.780535 3.427070 23 C 4.962298 -4.809323 2.553294 24 C 4.428715 -4.892851 1.250116 25 C 3.515307 -3.954438 0.816843 26 H -5.469072 -2.485844 -4.856383 27 H -3.290861 -3.672105 -5.129994 28 H -1.346791 -3.049993 -3.716718 29 H -3.740897 -0.087651 -1.716793 30 H -5.681243 -0.691800 -3.131467 31 H 4.326087 -0.395714 1.678273 32 H 4.412242 1.914789 2.576314 33 H 2.300133 3.111333 3.119961 34 H 0.101145 1.984534 2.802909 35 H 0.002821 -0.320163 1.910401 36 H 3.303633 -2.060072 3.686483 37 H 4.963697 -3.741849 4.438562 38 H 5.680887 -5.556541 2.888431 39 H 4.750571 -5.691885 0.585510 40 H 3.107942 -3.995350 -0.190495 41 C -1.301084 0.875966 -3.949747 42 N -0.995178 1.105592 -2.523827 43 S -0.176509 2.527017 -2.124794 44 C -0.905380 3.052163 -0.582487 45 C -0.170026 3.981678 0.159523 46 C -0.684469 4.461611 1.363711 47 C -1.931938 4.033872 1.842135 48 C -2.660483 3.117380 1.065167 49 C -2.164055 2.632392 -0.144713 50 C -2.472480 4.535590 3.153173 51 O -0.530222 3.515734 -3.149213 52 O 1.245008 2.300035 -1.861830 53 H -0.751230 -0.008683 -4.300901 54 H -0.988117 1.749229 -4.528400 55 H -2.374047 0.710069 -4.090173 56 H 0.815729 4.297079 -0.178747 57 H -0.097773 5.170247 1.949651 58 H -3.629009 2.763718 1.421041 59 H -2.730397 1.911607 -0.730101 60 H -2.881618 3.713002 3.754358 61 H -3.292067 5.252232 2.992505 62 H -1.696129 5.041635 3.739866 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.005332 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.566918 Norm of Displacement of Cartesian Coordinates: 3.033054 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 5 -1981.8457997 -0.0034374 0.041240 0.680017 Step 5 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.343741E-02 | 0.200000E-04 | Ha | No | <-- DELOC | |F|max | 0.412400E-01 | 0.211671E-02 | au | No | <-- DELOC | |dR|max | 0.680017E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC cubic simple grid used for COSMO Warning: small cosmo segm dist 1 15 162 -7.8947 -5.3324 -3.8975 0.0321 0.4549 Warning: small cosmo segm dist 6 162 15 -7.8738 -5.3337 -3.9219 0.0321 0.4538 Warning: small cosmo segm dist 21 523 374 3.2510 -4.6513 6.4207 0.1826 0.6315 Warning: small cosmo segm dist 50 1143 1058 -3.4292 11.5727 4.3433 0.0780 0.6645 Warning: small cosmo segm dist 57 1340 1045 -1.6506 11.2922 5.0818 0.1512 0.5630 Total Energy Binding E Cnvgnce Time Iter Ef -1981.828034Ha -11.8141673Ha 1.26E-02 1450.7m 1 Ef -1981.892373Ha -11.8785062Ha 1.00E-02 1450.7m 2 Ef -1981.892046Ha -11.8781791Ha 7.44E-03 1450.7m 3 Ef -1981.892476Ha -11.8786093Ha 3.24E-03 1450.8m 4 Ef -1981.891950Ha -11.8780838Ha 1.24E-03 1450.8m 5 Ef -1981.891803Ha -11.8779367Ha 4.65E-04 1450.8m 6 Ef -1981.891754Ha -11.8778876Ha 1.74E-04 1450.9m 7 Ef -1981.891734Ha -11.8778673Ha 6.40E-05 1450.9m 8 Ef -1981.891732Ha -11.8778650Ha 3.11E-05 1450.9m 9 Ef -1981.891730Ha -11.8778634Ha 2.01E-05 1451.0m 10 Ef -1981.891726Ha -11.8778596Ha 5.87E-06 1451.0m 11 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.18599Ha -5.061eV Energy of Lowest Unoccupied Molecular Orbital: -0.14700Ha -4.000eV HOMO is orbital number 134 LUMO is orbital number 135 state eigenvalue occupation (au) (ev) 1 + 1 a -88.243084 -2401.218 2.000 2 + 2 a -18.809285 -511.827 2.000 3 + 3 a -18.775443 -510.906 2.000 4 + 4 a -18.768221 -510.709 2.000 5 + 5 a -18.765767 -510.643 2.000 6 + 6 a -14.089418 -383.393 2.000 7 + 7 a -14.070081 -382.867 2.000 8 + 8 a -14.030711 -381.795 2.000 9 + 9 a -10.022184 -272.718 2.000 10 + 10 a -9.962591 -271.096 2.000 11 + 11 a -9.928605 -270.171 2.000 12 + 12 a -9.926774 -270.121 2.000 13 + 13 a -9.922813 -270.014 2.000 14 + 14 a -9.918288 -269.890 2.000 15 + 15 a -9.907520 -269.597 2.000 16 + 16 a -9.907157 -269.588 2.000 17 + 17 a -9.904217 -269.508 2.000 18 + 18 a -9.903165 -269.479 2.000 19 + 19 a -9.899570 -269.381 2.000 20 + 20 a -9.897470 -269.324 2.000 21 + 21 a -9.897122 -269.315 2.000 22 + 22 a -9.897008 -269.311 2.000 23 + 23 a -9.896095 -269.287 2.000 24 + 24 a -9.895497 -269.270 2.000 25 + 25 a -9.894814 -269.252 2.000 26 + 26 a -9.894747 -269.250 2.000 27 + 27 a -9.886077 -269.014 2.000 28 + 28 a -9.884515 -268.971 2.000 29 + 29 a -9.884171 -268.962 2.000 30 + 30 a -9.883279 -268.938 2.000 31 + 31 a -9.882910 -268.928 2.000 32 + 32 a -9.882807 -268.925 2.000 33 + 33 a -9.882786 -268.924 2.000 34 + 34 a -9.882771 -268.924 2.000 35 + 35 a -9.882308 -268.911 2.000 36 + 36 a -9.881302 -268.884 2.000 37 + 37 a -9.876759 -268.760 2.000 38 + 38 a -7.845227 -213.480 2.000 39 + 39 a -5.866513 -159.636 2.000 40 + 40 a -5.864572 -159.583 2.000 41 + 41 a -5.863441 -159.552 2.000 42 + 42 a -1.046994 -28.490 2.000 43 + 43 a -1.037118 -28.221 2.000 44 + 44 a -0.970545 -26.410 2.000 45 + 45 a -0.957912 -26.066 2.000 46 + 46 a -0.934606 -25.432 2.000 47 + 47 a -0.820727 -22.333 2.000 48 + 48 a -0.804327 -21.887 2.000 49 + 49 a -0.803113 -21.854 2.000 50 + 50 a -0.788228 -21.449 2.000 51 + 51 a -0.776348 -21.126 2.000 52 + 52 a -0.759398 -20.664 2.000 53 + 53 a -0.731014 -19.892 2.000 54 + 54 a -0.716196 -19.489 2.000 55 + 55 a -0.694289 -18.893 2.000 56 + 56 a -0.693618 -18.874 2.000 57 + 57 a -0.689395 -18.759 2.000 58 + 58 a -0.682276 -18.566 2.000 59 + 59 a -0.678472 -18.462 2.000 60 + 60 a -0.676609 -18.411 2.000 61 + 61 a -0.672150 -18.290 2.000 62 + 62 a -0.659360 -17.942 2.000 63 + 63 a -0.632952 -17.223 2.000 64 + 64 a -0.592167 -16.114 2.000 65 + 65 a -0.574564 -15.635 2.000 66 + 66 a -0.568602 -15.472 2.000 67 + 67 a -0.566136 -15.405 2.000 68 + 68 a -0.558905 -15.209 2.000 69 + 69 a -0.551801 -15.015 2.000 70 + 70 a -0.546263 -14.865 2.000 71 + 71 a -0.537811 -14.635 2.000 72 + 72 a -0.532558 -14.492 2.000 73 + 73 a -0.516964 -14.067 2.000 74 + 74 a -0.512134 -13.936 2.000 75 + 75 a -0.496046 -13.498 2.000 76 + 76 a -0.489526 -13.321 2.000 77 + 77 a -0.480040 -13.063 2.000 78 + 78 a -0.472512 -12.858 2.000 79 + 79 a -0.464678 -12.645 2.000 80 + 80 a -0.450548 -12.260 2.000 81 + 81 a -0.444151 -12.086 2.000 82 + 82 a -0.435678 -11.855 2.000 83 + 83 a -0.434785 -11.831 2.000 84 + 84 a -0.430935 -11.726 2.000 85 + 85 a -0.428716 -11.666 2.000 86 + 86 a -0.421095 -11.459 2.000 87 + 87 a -0.418629 -11.391 2.000 88 + 88 a -0.414585 -11.281 2.000 89 + 89 a -0.411230 -11.190 2.000 90 + 90 a -0.403579 -10.982 2.000 91 + 91 a -0.401456 -10.924 2.000 92 + 92 a -0.399797 -10.879 2.000 93 + 93 a -0.398232 -10.836 2.000 94 + 94 a -0.394099 -10.724 2.000 95 + 95 a -0.389871 -10.609 2.000 96 + 96 a -0.384853 -10.472 2.000 97 + 97 a -0.382783 -10.416 2.000 98 + 98 a -0.381931 -10.393 2.000 99 + 99 a -0.378946 -10.312 2.000 100 + 100 a -0.374203 -10.183 2.000 101 + 101 a -0.373295 -10.158 2.000 102 + 102 a -0.368920 -10.039 2.000 103 + 103 a -0.360753 -9.817 2.000 104 + 104 a -0.347568 -9.458 2.000 105 + 105 a -0.345160 -9.392 2.000 106 + 106 a -0.343208 -9.339 2.000 107 + 107 a -0.342498 -9.320 2.000 108 + 108 a -0.334294 -9.097 2.000 109 + 109 a -0.331712 -9.026 2.000 110 + 110 a -0.330764 -9.001 2.000 111 + 111 a -0.328343 -8.935 2.000 112 + 112 a -0.321418 -8.746 2.000 113 + 113 a -0.318581 -8.669 2.000 114 + 114 a -0.314656 -8.562 2.000 115 + 115 a -0.311322 -8.472 2.000 116 + 116 a -0.308382 -8.392 2.000 117 + 117 a -0.304998 -8.299 2.000 118 + 118 a -0.299907 -8.161 2.000 119 + 119 a -0.297591 -8.098 2.000 120 + 120 a -0.296989 -8.081 2.000 121 + 121 a -0.291847 -7.942 2.000 122 + 122 a -0.278397 -7.576 2.000 123 + 123 a -0.270484 -7.360 2.000 124 + 124 a -0.263178 -7.161 2.000 125 + 125 a -0.249724 -6.795 2.000 126 + 126 a -0.245436 -6.679 2.000 127 + 127 a -0.243263 -6.620 2.000 128 + 128 a -0.235422 -6.406 2.000 129 + 129 a -0.234901 -6.392 2.000 130 + 130 a -0.230905 -6.283 2.000 131 + 131 a -0.228871 -6.228 2.000 132 + 132 a -0.228129 -6.208 2.000 133 + 133 a -0.222399 -6.052 2.000 134 + 134 a -0.185992 -5.061 2.000 135 + 135 a -0.147000 -4.000 0.000 136 + 136 a -0.083737 -2.279 0.000 137 + 137 a -0.071866 -1.956 0.000 138 + 138 a -0.061617 -1.677 0.000 139 + 139 a -0.054924 -1.495 0.000 140 + 140 a -0.052698 -1.434 0.000 141 + 141 a -0.049051 -1.335 0.000 142 + 142 a -0.042069 -1.145 0.000 143 + 143 a -0.030959 -0.842 0.000 144 + 144 a -0.015151 -0.412 0.000 145 + 145 a 0.000908 0.025 0.000 Orbital occupation is: 134 a ( 2) Total number electrons: 268.0 Optical excitations Iteration: 1, roots left: 2, convergence: 2.00E+00 at root: 1, time: 1451.1m Iteration: 2, roots left: 2, convergence: 2.64E-04 at root: 2, time: 1451.1m Iteration: 3, roots left: 2, convergence: 1.18E-04 at root: 2, time: 1451.1m Iteration: 4, roots left: 1, convergence: 3.84E-05 at root: 2, time: 1451.2m Iteration: 5, roots left: 0, convergence: 7.03E-06 at root: 2, time: 1451.2m TDDFT excitations singlet_alda Summary of 2 lowest TDDFT excitations: singlet_alda From To TD-ex[eV] KS-ex[eV] TD-ex[nm] KS-ex[nm] [Ha] f_osc 134 -> 135 1.12 1.06 1105. 1169. 0.041247 0.010604 133 -> 135 2.11 2.05 586. 604. 0.077702 0.020473 df binding energy -11.8366120Ha -322.09074eV -7427.735kcal/mol Energy components: Sum of atomic energies = -1970.0138667Ha Kinetic = -16.8903795Ha Electrostatic = -2.7576269Ha Exchange-correlation = 4.5500308Ha Spin polarization = 3.2201162Ha TDDFT excitation energy = 0.0412473Ha Total Energy Binding E Time Iter Ef -1981.850479Ha -11.8366120Ha 1451.3m 12 Df binding energy extrapolated to T=0K -11.8366120 Ha -322.09074 eV Diel. energy -0.036918 -0.036918 ============================================================================= DMol3/COSMO Results cosmo energy [Hartree atomic units] [eV] [kcal/mol] Total energy = -1981.850479 Total energy + OC corr. = -1981.850479 Dielectric (solvation) energy = -0.036918 -1.005 -23.17 Diel. energy + OC corr. = -0.036918 -1.005 -23.17 Surface area of cavity [au] = 1672.985 Total Volume of cavity [au] = 3723.210 Surface area of cavity [A**2] = 468.483422 Total Volume of cavity [A**3] = 551.722749 screening charge cosmo = 0.00000 corrected total = 0.00000 ============================================================================= Calculating forces for TDDFT excitation with energy 0.041247 Ha Using finite displacements Atom Coordinate Displ. (a0) Energy (Ha) 1 1 -0.010000 -1981.8504393 1 1 0.010000 -1981.8504548 1 2 -0.010000 -1981.8504570 1 2 0.010000 -1981.8504597 1 3 -0.010000 -1981.8504544 1 3 0.010000 -1981.8504639 2 1 -0.010000 -1981.8504675 2 1 0.010000 -1981.8504297 2 2 -0.010000 -1981.8504599 2 2 0.010000 -1981.8504518 2 3 -0.010000 -1981.8504695 2 3 0.010000 -1981.8504464 3 1 -0.010000 -1981.8504419 3 1 0.010000 -1981.8504481 3 2 -0.010000 -1981.8504516 3 2 0.010000 -1981.8504644 3 3 -0.010000 -1981.8504485 3 3 0.010000 -1981.8504714 4 1 -0.010000 -1981.8504347 4 1 0.010000 -1981.8504664 4 2 -0.010000 -1981.8504592 4 2 0.010000 -1981.8504562 4 3 -0.010000 -1981.8504853 4 3 0.010000 -1981.8504393 5 1 -0.010000 -1981.8504237 5 1 0.010000 -1981.8504742 5 2 -0.010000 -1981.8504457 5 2 0.010000 -1981.8504690 5 3 -0.010000 -1981.8504542 5 3 0.010000 -1981.8504748 6 1 -0.010000 -1981.8504515 6 1 0.010000 -1981.8504404 6 2 -0.010000 -1981.8504700 6 2 0.010000 -1981.8504454 6 3 -0.010000 -1981.8504711 6 3 0.010000 -1981.8504485 7 1 -0.010000 -1981.8503375 7 1 0.010000 -1981.8505926 7 2 -0.010000 -1981.8502881 7 2 0.010000 -1981.8506157 7 3 -0.010000 -1981.8504504 7 3 0.010000 -1981.8504850 8 1 -0.010000 -1981.8506342 8 1 0.010000 -1981.8503098 8 2 -0.010000 -1981.8506116 8 2 0.010000 -1981.8502552 8 3 -0.010000 -1981.8505129 8 3 0.010000 -1981.8504192 9 1 -0.010000 -1981.8504292 9 1 0.010000 -1981.8505189 9 2 -0.010000 -1981.8503770 9 2 0.010000 -1981.8505070 9 3 -0.010000 -1981.8504617 9 3 0.010000 -1981.8504872 10 1 -0.010000 -1981.8505704 10 1 0.010000 -1981.8503689 10 2 -0.010000 -1981.8505345 10 2 0.010000 -1981.8503788 10 3 -0.010000 -1981.8505242 10 3 0.010000 -1981.8504101 11 1 -0.010000 -1981.8504365 11 1 0.010000 -1981.8504915 11 2 -0.010000 -1981.8504525 11 2 0.010000 -1981.8504797 11 3 -0.010000 -1981.8503795 11 3 0.010000 -1981.8505621 12 1 -0.010000 -1981.8503955 12 1 0.010000 -1981.8505134 12 2 -0.010000 -1981.8504470 12 2 0.010000 -1981.8504816 12 3 -0.010000 -1981.8504658 12 3 0.010000 -1981.8504633 13 1 -0.010000 -1981.8504981 13 1 0.010000 -1981.8504094 13 2 -0.010000 -1981.8504638 13 2 0.010000 -1981.8504378 13 3 -0.010000 -1981.8504967 13 3 0.010000 -1981.8504176 14 1 -0.010000 -1981.8504337 14 1 0.010000 -1981.8504641 14 2 -0.010000 -1981.8504247 14 2 0.010000 -1981.8504800 14 3 -0.010000 -1981.8504524 14 3 0.010000 -1981.8504835 15 1 -0.010000 -1981.8503867 15 1 0.010000 -1981.8505388 15 2 -0.010000 -1981.8504879 15 2 0.010000 -1981.8504254 15 3 -0.010000 -1981.8504285 15 3 0.010000 -1981.8504748 16 1 -0.010000 -1981.8504518 16 1 0.010000 -1981.8504410 16 2 -0.010000 -1981.8504703 16 2 0.010000 -1981.8504289 16 3 -0.010000 -1981.8504776 16 3 0.010000 -1981.8504581 17 1 -0.010000 -1981.8504319 17 1 0.010000 -1981.8504570 17 2 -0.010000 -1981.8504402 17 2 0.010000 -1981.8504607 17 3 -0.010000 -1981.8504607 17 3 0.010000 -1981.8504771 18 1 -0.010000 -1981.8504607 18 1 0.010000 -1981.8504349 18 2 -0.010000 -1981.8504503 18 2 0.010000 -1981.8504441 18 3 -0.010000 -1981.8504698 18 3 0.010000 -1981.8504635 19 1 -0.010000 -1981.8504292 19 1 0.010000 -1981.8504600 19 2 -0.010000 -1981.8504270 19 2 0.010000 -1981.8504734 19 3 -0.010000 -1981.8504505 19 3 0.010000 -1981.8504861 20 1 -0.010000 -1981.8504522 20 1 0.010000 -1981.8504373 20 2 -0.010000 -1981.8504841 20 2 0.010000 -1981.8504162 20 3 -0.010000 -1981.8504919 20 3 0.010000 -1981.8504437 21 1 -0.010000 -1981.8505013 21 1 0.010000 -1981.8504192 21 2 -0.010000 -1981.8504360 21 2 0.010000 -1981.8504690 21 3 -0.010000 -1981.8504823 21 3 0.010000 -1981.8504171 22 1 -0.010000 -1981.8504449 22 1 0.010000 -1981.8504791 22 2 -0.010000 -1981.8504897 22 2 0.010000 -1981.8504258 22 3 -0.010000 -1981.8504464 22 3 0.010000 -1981.8504469 23 1 -0.010000 -1981.8504752 23 1 0.010000 -1981.8504431 23 2 -0.010000 -1981.8504445 23 2 0.010000 -1981.8504645 23 3 -0.010000 -1981.8504620 23 3 0.010000 -1981.8504397 24 1 -0.010000 -1981.8504280 24 1 0.010000 -1981.8504938 24 2 -0.010000 -1981.8504626 24 2 0.010000 -1981.8504438 24 3 -0.010000 -1981.8504198 24 3 0.010000 -1981.8504771 25 1 -0.010000 -1981.8505099 25 1 0.010000 -1981.8504108 25 2 -0.010000 -1981.8504187 25 2 0.010000 -1981.8504945 25 3 -0.010000 -1981.8504446 25 3 0.010000 -1981.8504479 26 1 -0.010000 -1981.8504676 26 1 0.010000 -1981.8504650 26 2 -0.010000 -1981.8504758 26 2 0.010000 -1981.8504759 26 3 -0.010000 -1981.8504771 26 3 0.010000 -1981.8504694 27 1 -0.010000 -1981.8504772 27 1 0.010000 -1981.8504743 27 2 -0.010000 -1981.8504679 27 2 0.010000 -1981.8504692 27 3 -0.010000 -1981.8504697 27 3 0.010000 -1981.8504707 28 1 -0.010000 -1981.8504636 28 1 0.010000 -1981.8504669 28 2 -0.010000 -1981.8504727 28 2 0.010000 -1981.8504736 28 3 -0.010000 -1981.8504747 28 3 0.010000 -1981.8504784 29 1 -0.010000 -1981.8504768 29 1 0.010000 -1981.8504796 29 2 -0.010000 -1981.8504736 29 2 0.010000 -1981.8504642 29 3 -0.010000 -1981.8504724 29 3 0.010000 -1981.8504659 30 1 -0.010000 -1981.8504718 30 1 0.010000 -1981.8504585 30 2 -0.010000 -1981.8504684 30 2 0.010000 -1981.8504772 30 3 -0.010000 -1981.8504786 30 3 0.010000 -1981.8504737 31 1 -0.010000 -1981.8504538 31 1 0.010000 -1981.8504764 31 2 -0.010000 -1981.8504691 31 2 0.010000 -1981.8504770 31 3 -0.010000 -1981.8504735 31 3 0.010000 -1981.8504789 32 1 -0.010000 -1981.8504617 32 1 0.010000 -1981.8504673 32 2 -0.010000 -1981.8504794 32 2 0.010000 -1981.8504669 32 3 -0.010000 -1981.8504846 32 3 0.010000 -1981.8504688 33 1 -0.010000 -1981.8504767 33 1 0.010000 -1981.8504748 33 2 -0.010000 -1981.8504747 33 2 0.010000 -1981.8504530 33 3 -0.010000 -1981.8504758 33 3 0.010000 -1981.8504732 34 1 -0.010000 -1981.8504652 34 1 0.010000 -1981.8504642 34 2 -0.010000 -1981.8504824 34 2 0.010000 -1981.8504640 34 3 -0.010000 -1981.8504785 34 3 0.010000 -1981.8504748 35 1 -0.010000 -1981.8504656 35 1 0.010000 -1981.8504591 35 2 -0.010000 -1981.8504657 35 2 0.010000 -1981.8504803 35 3 -0.010000 -1981.8504682 35 3 0.010000 -1981.8504851 36 1 -0.010000 -1981.8504689 36 1 0.010000 -1981.8504811 36 2 -0.010000 -1981.8504660 36 2 0.010000 -1981.8504715 36 3 -0.010000 -1981.8504598 36 3 0.010000 -1981.8504789 37 1 -0.010000 -1981.8504790 37 1 0.010000 -1981.8504738 37 2 -0.010000 -1981.8504701 37 2 0.010000 -1981.8504854 37 3 -0.010000 -1981.8504614 37 3 0.010000 -1981.8504658 38 1 -0.010000 -1981.8504751 38 1 0.010000 -1981.8504647 38 2 -0.010000 -1981.8504620 38 2 0.010000 -1981.8504760 38 3 -0.010000 -1981.8504719 38 3 0.010000 -1981.8504767 39 1 -0.010000 -1981.8504808 39 1 0.010000 -1981.8504687 39 2 -0.010000 -1981.8504689 39 2 0.010000 -1981.8504683 39 3 -0.010000 -1981.8504798 39 3 0.010000 -1981.8504596 40 1 -0.010000 -1981.8504755 40 1 0.010000 -1981.8504763 40 2 -0.010000 -1981.8504763 40 2 0.010000 -1981.8504764 40 3 -0.010000 -1981.8504615 40 3 0.010000 -1981.8504670 41 1 -0.010000 -1981.8504392 41 1 0.010000 -1981.8504616 41 2 -0.010000 -1981.8504586 41 2 0.010000 -1981.8504412 41 3 -0.010000 -1981.8504501 41 3 0.010000 -1981.8504666 42 1 -0.010000 -1981.8505161 42 1 0.010000 -1981.8504292 42 2 -0.010000 -1981.8504791 42 2 0.010000 -1981.8504387 42 3 -0.010000 -1981.8504249 42 3 0.010000 -1981.8504878 43 1 -0.010000 -1981.8504061 43 1 0.010000 -1981.8504779 43 2 -0.010000 -1981.8504017 43 2 0.010000 -1981.8505010 43 3 -0.010000 -1981.8504430 43 3 0.010000 -1981.8504526 44 1 -0.010000 -1981.8504479 44 1 0.010000 -1981.8504549 44 2 -0.010000 -1981.8504797 44 2 0.010000 -1981.8504473 44 3 -0.010000 -1981.8504617 44 3 0.010000 -1981.8504558 45 1 -0.010000 -1981.8504358 45 1 0.010000 -1981.8504575 45 2 -0.010000 -1981.8504636 45 2 0.010000 -1981.8504594 45 3 -0.010000 -1981.8504494 45 3 0.010000 -1981.8504544 46 1 -0.010000 -1981.8504579 46 1 0.010000 -1981.8504430 46 2 -0.010000 -1981.8504595 46 2 0.010000 -1981.8504598 46 3 -0.010000 -1981.8504420 46 3 0.010000 -1981.8504579 47 1 -0.010000 -1981.8504462 47 1 0.010000 -1981.8504567 47 2 -0.010000 -1981.8504483 47 2 0.010000 -1981.8504757 47 3 -0.010000 -1981.8504533 47 3 0.010000 -1981.8504531 48 1 -0.010000 -1981.8504431 48 1 0.010000 -1981.8504533 48 2 -0.010000 -1981.8504636 48 2 0.010000 -1981.8504611 48 3 -0.010000 -1981.8504505 48 3 0.010000 -1981.8504521 49 1 -0.010000 -1981.8504522 49 1 0.010000 -1981.8504541 49 2 -0.010000 -1981.8504581 49 2 0.010000 -1981.8504673 49 3 -0.010000 -1981.8504678 49 3 0.010000 -1981.8504332 50 1 -0.010000 -1981.8504495 50 1 0.010000 -1981.8504554 50 2 -0.010000 -1981.8504505 50 2 0.010000 -1981.8504544 50 3 -0.010000 -1981.8504501 50 3 0.010000 -1981.8504580 51 1 -0.010000 -1981.8504847 51 1 0.010000 -1981.8504647 51 2 -0.010000 -1981.8504723 51 2 0.010000 -1981.8504567 51 3 -0.010000 -1981.8504626 51 3 0.010000 -1981.8504637 52 1 -0.010000 -1981.8504536 52 1 0.010000 -1981.8504502 52 2 -0.010000 -1981.8504741 52 2 0.010000 -1981.8504766 52 3 -0.010000 -1981.8504893 52 3 0.010000 -1981.8504612 53 1 -0.010000 -1981.8504687 53 1 0.010000 -1981.8504756 53 2 -0.010000 -1981.8504686 53 2 0.010000 -1981.8504656 53 3 -0.010000 -1981.8504737 53 3 0.010000 -1981.8504774 54 1 -0.010000 -1981.8504786 54 1 0.010000 -1981.8504721 54 2 -0.010000 -1981.8504673 54 2 0.010000 -1981.8504668 54 3 -0.010000 -1981.8504751 54 3 0.010000 -1981.8504693 55 1 -0.010000 -1981.8504650 55 1 0.010000 -1981.8504603 55 2 -0.010000 -1981.8504782 55 2 0.010000 -1981.8504744 55 3 -0.010000 -1981.8504733 55 3 0.010000 -1981.8504773 56 1 -0.010000 -1981.8504638 56 1 0.010000 -1981.8504614 56 2 -0.010000 -1981.8504764 56 2 0.010000 -1981.8504754 56 3 -0.010000 -1981.8504763 56 3 0.010000 -1981.8504739 57 1 -0.010000 -1981.8504714 57 1 0.010000 -1981.8504737 57 2 -0.010000 -1981.8504677 57 2 0.010000 -1981.8504743 57 3 -0.010000 -1981.8504724 57 3 0.010000 -1981.8504703 58 1 -0.010000 -1981.8504682 58 1 0.010000 -1981.8504593 58 2 -0.010000 -1981.8504771 58 2 0.010000 -1981.8504740 58 3 -0.010000 -1981.8504717 58 3 0.010000 -1981.8504791 59 1 -0.010000 -1981.8504756 59 1 0.010000 -1981.8504696 59 2 -0.010000 -1981.8504672 59 2 0.010000 -1981.8504736 59 3 -0.010000 -1981.8504710 59 3 0.010000 -1981.8504711 60 1 -0.010000 -1981.8504805 60 1 0.010000 -1981.8504688 60 2 -0.010000 -1981.8504706 60 2 0.010000 -1981.8504647 60 3 -0.010000 -1981.8504705 60 3 0.010000 -1981.8504751 61 1 -0.010000 -1981.8504708 61 1 0.010000 -1981.8504673 61 2 -0.010000 -1981.8504701 61 2 0.010000 -1981.8504714 61 3 -0.010000 -1981.8504795 61 3 0.010000 -1981.8504726 62 1 -0.010000 -1981.8504740 62 1 0.010000 -1981.8504653 62 2 -0.010000 -1981.8504752 62 2 0.010000 -1981.8504724 62 3 -0.010000 -1981.8504753 62 3 0.010000 -1981.8504684 ========================================= Done calculating TDDFT forces Excitation energy: 0.041247 Ha Ground state dissociation energy: -11.877859 Ha Total energy for optimization: -1981.850479 Ha df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df C -9.111056 -3.949479 -7.573877 -0.000774 -0.000131 -0.000473 df C -6.884061 -5.291553 -8.055525 0.001893 0.000404 0.001154 df C -4.670935 -4.709048 -6.749897 -0.000311 -0.000639 -0.001145 df C -4.635061 -2.780753 -4.919573 -0.001581 0.000149 0.002296 df C -6.891894 -1.458064 -4.438765 -0.002525 -0.001166 -0.001026 df C -9.100809 -2.025238 -5.758388 0.000556 0.001230 0.001132 df C -2.301231 -2.178505 -3.478219 -0.012759 -0.016377 -0.001731 df C -1.194962 -4.074304 -2.023348 0.016220 0.017823 0.004686 df O -1.615003 -6.347508 -1.775091 -0.004484 -0.006503 -0.001273 df N -1.186701 0.180005 -3.098747 0.010077 0.007785 0.005704 df O 0.544752 -2.896656 0.004849 -0.002751 -0.001362 -0.009132 df N 2.555822 -4.300890 0.474387 -0.005897 -0.001727 0.000126 df C 4.089370 -3.437272 2.303283 0.004435 0.001301 0.003958 df C 4.031910 -0.899481 3.407962 -0.001519 -0.002767 -0.001555 df C 5.941368 -5.322434 3.071753 -0.007603 0.003127 -0.002313 df C 6.363576 0.295753 3.956212 0.000542 0.002068 0.000977 df C 6.430071 2.699851 5.020173 -0.001256 -0.001024 -0.000820 df C 4.176378 3.956727 5.572626 0.001289 0.000309 0.000316 df C 1.851743 2.790282 5.056927 -0.001536 -0.002321 -0.001782 df C 1.769473 0.409899 3.959883 0.000748 0.003396 0.002410 df C 6.918894 -5.305887 5.576771 0.004102 -0.001647 0.003258 df C 8.653096 -7.110910 6.346425 -0.001712 0.003196 -0.000026 df C 9.468539 -8.980455 4.649589 0.001605 -0.000999 0.001114 df C 8.516839 -9.033616 2.171449 -0.003290 0.000943 -0.002867 df C 6.787442 -7.237172 1.379739 0.004956 -0.003791 -0.000164 df H -10.842327 -4.401378 -8.595455 0.000132 -0.000003 0.000388 df H -6.870536 -6.796267 -9.465414 0.000144 -0.000062 -0.000047 df H -2.938381 -5.754123 -7.143545 -0.000166 -0.000045 -0.000185 df H -6.915944 0.011528 -2.989974 -0.000144 0.000473 0.000327 df H -10.828103 -0.980491 -5.345802 0.000669 -0.000440 0.000243 df H 8.116481 -0.664696 3.469350 -0.001133 -0.000397 -0.000271 df H 8.234592 3.610550 5.409381 -0.000280 0.000626 0.000788 df H 4.218987 5.853557 6.382269 0.000095 0.001083 0.000126 df H 0.098769 3.781759 5.488579 0.000048 0.000922 0.000185 df H -0.034830 -0.466325 3.538013 0.000325 -0.000730 -0.000844 df H 6.217663 -3.905585 6.910936 -0.000610 -0.000276 -0.000953 df H 9.367223 -7.104981 8.278189 0.000255 -0.000765 -0.000217 df H 10.836049 -10.401011 5.252215 0.000524 -0.000699 -0.000239 df H 9.183533 -10.475795 0.864077 0.000608 0.000029 0.001012 df H 6.078059 -7.227998 -0.549904 -0.000042 -0.000004 -0.000276 df C -1.878388 1.441546 -7.670688 -0.001124 0.000871 -0.000826 df N -1.611972 1.983908 -4.941918 0.004349 0.002018 -0.003147 df S -0.126019 4.686912 -4.122858 -0.003589 -0.004966 -0.000483 df C -1.626686 5.635613 -1.254715 -0.000349 0.001622 0.000298 df C -0.258835 7.322260 0.248804 -0.001084 0.000208 -0.000246 df C -1.317716 8.200386 2.493906 0.000744 -0.000014 -0.000795 df C -3.714248 7.393104 3.290907 -0.000525 -0.001371 0.000012 df C -5.060023 5.720574 1.727423 -0.000507 0.000129 -0.000077 df C -4.041052 4.842530 -0.536365 -0.000095 -0.000459 0.001733 df C -4.818512 8.308301 5.744505 -0.000299 -0.000194 -0.000396 df O -0.735627 6.520457 -6.112001 0.001000 0.000783 -0.000054 df O 2.547070 4.281288 -3.536565 0.000171 -0.000129 0.001405 df H -0.739602 -0.227344 -8.138137 -0.000344 0.000147 -0.000184 df H -1.191633 3.068099 -8.741643 0.000328 0.000026 0.000294 df H -3.860615 1.086433 -8.144732 0.000236 0.000190 -0.000198 df H 1.635776 7.910090 -0.302240 0.000121 0.000045 0.000117 df H -0.234974 9.495268 3.677441 -0.000116 -0.000332 0.000108 df H -6.930957 5.073936 2.303062 0.000442 0.000153 -0.000367 df H -5.094883 3.537051 -1.724547 0.000300 -0.000319 -0.000002 df H -5.655498 6.739812 6.815032 0.000584 0.000297 -0.000233 df H -6.334682 9.690992 5.413078 0.000179 -0.000068 0.000344 df H -3.379717 9.216747 6.928736 0.000433 0.000138 0.000348 Evaluating last optimization step: Predicted energy change = -0.005332 Ha Actual energy change = -0.004679 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 C -4.821363 -2.089974 -4.007923 2 C -3.642888 -2.800169 -4.262800 3 C -2.471753 -2.491921 -3.571892 4 C -2.452769 -1.471511 -2.603326 5 C -3.647033 -0.771574 -2.348893 6 C -4.815941 -1.071710 -3.047208 7 C -1.217759 -1.152815 -1.840594 8 C -0.632347 -2.156029 -1.070709 9 O -0.854623 -3.358957 -0.939338 10 N -0.627975 0.095254 -1.639786 11 O 0.288271 -1.532844 0.002566 12 N 1.352483 -2.275933 0.251035 13 C 2.164001 -1.818926 1.218845 14 C 2.133595 -0.475985 1.803416 15 C 3.144037 -2.816511 1.625502 16 C 3.367460 0.156506 2.093537 17 C 3.402647 1.428700 2.656561 18 C 2.210044 2.093810 2.948907 19 C 0.979900 1.476553 2.676010 20 C 0.936365 0.216909 2.095480 21 C 3.661321 -2.807755 2.951100 22 C 4.579021 -3.762931 3.358383 23 C 5.010535 -4.752252 2.460457 24 C 4.506917 -4.780384 1.149081 25 C 3.591760 -3.829747 0.730126 26 H -5.737512 -2.329109 -4.548519 27 H -3.635731 -3.596430 -5.008882 28 H -1.554924 -3.044951 -3.780201 29 H -3.659760 0.006101 -1.582226 30 H -5.729986 -0.518853 -2.828877 31 H 4.295057 -0.351742 1.835901 32 H 4.357558 1.910621 2.862521 33 H 2.232592 3.097569 3.377351 34 H 0.052266 2.001221 2.904431 35 H -0.018431 -0.246768 1.872236 36 H 3.290245 -2.066746 3.657110 37 H 4.956921 -3.759794 4.380629 38 H 5.734190 -5.503978 2.779352 39 H 4.859716 -5.543552 0.457250 40 H 3.216370 -3.824892 -0.290997 41 C -0.994000 0.762833 -4.059153 42 N -0.853019 1.049839 -2.615150 43 S -0.066686 2.480207 -2.181722 44 C -0.860805 2.982238 -0.663967 45 C -0.136969 3.874773 0.131661 46 C -0.697305 4.339458 1.319718 47 C -1.965496 3.912262 1.741473 48 C -2.677649 3.027197 0.914113 49 C -2.138433 2.562556 -0.283832 50 C -2.549847 4.396564 3.039861 51 O -0.389277 3.450477 -3.234332 52 O 1.347851 2.265560 -1.871470 53 H -0.391381 -0.120305 -4.306517 54 H -0.630585 1.623568 -4.625878 55 H -2.042950 0.574916 -4.310006 56 H 0.865616 4.185839 -0.159938 57 H -0.124343 5.024680 1.946018 58 H -3.667705 2.685011 1.218728 59 H -2.696096 1.871727 -0.912591 60 H -2.992761 3.566555 3.606360 61 H -3.352170 5.128252 2.864478 62 H -1.788469 4.877293 3.666529 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.003838 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.566918 Norm of Displacement of Cartesian Coordinates: 4.108496 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 6 -1981.8504788 -0.0046790 0.017823 0.947365 Step 6 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.467903E-02 | 0.200000E-04 | Ha | No | <-- DELOC | |F|max | 0.178228E-01 | 0.211671E-02 | au | No | <-- DELOC | |dR|max | 0.947365E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC cubic simple grid used for COSMO Warning: small cosmo segm dist 10 274 976 1.6629 -0.1290 -4.2901 0.0790 0.6024 Warning: small cosmo segm dist 13 341 343 1.8880 -3.6367 5.7694 0.1340 0.5856 Warning: small cosmo segm dist 43 966 1259 2.7850 1.9605 -6.3672 0.1236 0.5982 Warning: small cosmo segm dist 52 1259 966 2.8721 1.9837 -6.2825 0.1236 0.4529 Total Energy Binding E Cnvgnce Time Iter Ef -1981.635176Ha -11.6213094Ha 1.78E-02 1675.4m 1 Ef -1981.889069Ha -11.8752018Ha 1.39E-02 1675.4m 2 Ef -1981.887659Ha -11.8737919Ha 1.06E-02 1675.4m 3 Ef -1981.889033Ha -11.8751666Ha 4.97E-03 1675.5m 4 Ef -1981.887899Ha -11.8740320Ha 1.79E-03 1675.5m 5 Ef -1981.887646Ha -11.8737796Ha 6.08E-04 1675.5m 6 Ef -1981.887598Ha -11.8737316Ha 2.42E-04 1675.6m 7 Ef -1981.887580Ha -11.8737137Ha 9.59E-05 1675.6m 8 Ef -1981.887575Ha -11.8737087Ha 4.28E-05 1675.6m 9 Ef -1981.887573Ha -11.8737063Ha 1.98E-05 1675.6m 10 Ef -1981.887571Ha -11.8737046Ha 7.97E-06 1675.7m 11 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17995Ha -4.897eV Energy of Lowest Unoccupied Molecular Orbital: -0.14733Ha -4.009eV HOMO is orbital number 134 LUMO is orbital number 135 state eigenvalue occupation (au) (ev) 1 + 1 a -88.242969 -2401.214 2.000 2 + 2 a -18.805025 -511.711 2.000 3 + 3 a -18.782555 -511.100 2.000 4 + 4 a -18.768381 -510.714 2.000 5 + 5 a -18.766071 -510.651 2.000 6 + 6 a -14.089183 -383.386 2.000 7 + 7 a -14.072176 -382.924 2.000 8 + 8 a -14.028157 -381.726 2.000 9 + 9 a -10.026595 -272.838 2.000 10 + 10 a -9.965231 -271.168 2.000 11 + 11 a -9.927661 -270.146 2.000 12 + 12 a -9.926741 -270.120 2.000 13 + 13 a -9.920311 -269.946 2.000 14 + 14 a -9.918181 -269.888 2.000 15 + 15 a -9.907266 -269.591 2.000 16 + 16 a -9.906823 -269.578 2.000 17 + 17 a -9.903835 -269.497 2.000 18 + 18 a -9.902771 -269.468 2.000 19 + 19 a -9.900156 -269.397 2.000 20 + 20 a -9.897069 -269.313 2.000 21 + 21 a -9.896245 -269.291 2.000 22 + 22 a -9.895255 -269.264 2.000 23 + 23 a -9.895226 -269.263 2.000 24 + 24 a -9.894982 -269.256 2.000 25 + 25 a -9.894786 -269.251 2.000 26 + 26 a -9.894115 -269.233 2.000 27 + 27 a -9.883995 -268.957 2.000 28 + 28 a -9.882277 -268.911 2.000 29 + 29 a -9.882115 -268.906 2.000 30 + 30 a -9.881828 -268.898 2.000 31 + 31 a -9.881741 -268.896 2.000 32 + 32 a -9.881591 -268.892 2.000 33 + 33 a -9.881524 -268.890 2.000 34 + 34 a -9.880918 -268.874 2.000 35 + 35 a -9.880755 -268.869 2.000 36 + 36 a -9.880333 -268.858 2.000 37 + 37 a -9.876567 -268.755 2.000 38 + 38 a -7.845250 -213.480 2.000 39 + 39 a -5.866523 -159.636 2.000 40 + 40 a -5.864560 -159.583 2.000 41 + 41 a -5.863478 -159.553 2.000 42 + 42 a -1.046986 -28.490 2.000 43 + 43 a -1.034232 -28.143 2.000 44 + 44 a -0.979453 -26.652 2.000 45 + 45 a -0.959033 -26.097 2.000 46 + 46 a -0.934776 -25.437 2.000 47 + 47 a -0.819145 -22.290 2.000 48 + 48 a -0.803464 -21.863 2.000 49 + 49 a -0.802501 -21.837 2.000 50 + 50 a -0.788693 -21.461 2.000 51 + 51 a -0.775430 -21.101 2.000 52 + 52 a -0.757135 -20.603 2.000 53 + 53 a -0.730960 -19.890 2.000 54 + 54 a -0.716638 -19.501 2.000 55 + 55 a -0.693791 -18.879 2.000 56 + 56 a -0.691886 -18.827 2.000 57 + 57 a -0.690020 -18.776 2.000 58 + 58 a -0.681145 -18.535 2.000 59 + 59 a -0.676794 -18.417 2.000 60 + 60 a -0.674437 -18.352 2.000 61 + 61 a -0.670672 -18.250 2.000 62 + 62 a -0.659379 -17.943 2.000 63 + 63 a -0.632235 -17.204 2.000 64 + 64 a -0.590176 -16.060 2.000 65 + 65 a -0.574618 -15.636 2.000 66 + 66 a -0.568458 -15.469 2.000 67 + 67 a -0.566009 -15.402 2.000 68 + 68 a -0.559233 -15.218 2.000 69 + 69 a -0.549971 -14.965 2.000 70 + 70 a -0.545456 -14.843 2.000 71 + 71 a -0.536760 -14.606 2.000 72 + 72 a -0.532384 -14.487 2.000 73 + 73 a -0.516506 -14.055 2.000 74 + 74 a -0.512055 -13.934 2.000 75 + 75 a -0.496130 -13.500 2.000 76 + 76 a -0.487775 -13.273 2.000 77 + 77 a -0.479045 -13.035 2.000 78 + 78 a -0.471927 -12.842 2.000 79 + 79 a -0.464664 -12.644 2.000 80 + 80 a -0.451201 -12.278 2.000 81 + 81 a -0.444008 -12.082 2.000 82 + 82 a -0.435433 -11.849 2.000 83 + 83 a -0.434146 -11.814 2.000 84 + 84 a -0.431636 -11.745 2.000 85 + 85 a -0.429061 -11.675 2.000 86 + 86 a -0.421314 -11.465 2.000 87 + 87 a -0.420382 -11.439 2.000 88 + 88 a -0.414772 -11.287 2.000 89 + 89 a -0.410371 -11.167 2.000 90 + 90 a -0.402360 -10.949 2.000 91 + 91 a -0.400544 -10.899 2.000 92 + 92 a -0.398837 -10.853 2.000 93 + 93 a -0.398173 -10.835 2.000 94 + 94 a -0.393409 -10.705 2.000 95 + 95 a -0.389805 -10.607 2.000 96 + 96 a -0.384796 -10.471 2.000 97 + 97 a -0.383575 -10.438 2.000 98 + 98 a -0.380984 -10.367 2.000 99 + 99 a -0.379973 -10.340 2.000 100 + 100 a -0.374203 -10.183 2.000 101 + 101 a -0.371344 -10.105 2.000 102 + 102 a -0.368923 -10.039 2.000 103 + 103 a -0.360331 -9.805 2.000 104 + 104 a -0.348424 -9.481 2.000 105 + 105 a -0.345101 -9.391 2.000 106 + 106 a -0.343192 -9.339 2.000 107 + 107 a -0.342205 -9.312 2.000 108 + 108 a -0.333878 -9.085 2.000 109 + 109 a -0.331509 -9.021 2.000 110 + 110 a -0.330018 -8.980 2.000 111 + 111 a -0.327537 -8.913 2.000 112 + 112 a -0.322011 -8.762 2.000 113 + 113 a -0.316821 -8.621 2.000 114 + 114 a -0.315372 -8.582 2.000 115 + 115 a -0.311496 -8.476 2.000 116 + 116 a -0.307184 -8.359 2.000 117 + 117 a -0.305280 -8.307 2.000 118 + 118 a -0.298986 -8.136 2.000 119 + 119 a -0.297671 -8.100 2.000 120 + 120 a -0.296057 -8.056 2.000 121 + 121 a -0.292421 -7.957 2.000 122 + 122 a -0.278789 -7.586 2.000 123 + 123 a -0.275678 -7.502 2.000 124 + 124 a -0.263729 -7.176 2.000 125 + 125 a -0.251614 -6.847 2.000 126 + 126 a -0.244972 -6.666 2.000 127 + 127 a -0.244024 -6.640 2.000 128 + 128 a -0.234832 -6.390 2.000 129 + 129 a -0.233463 -6.353 2.000 130 + 130 a -0.230365 -6.269 2.000 131 + 131 a -0.229215 -6.237 2.000 132 + 132 a -0.226013 -6.150 2.000 133 + 133 a -0.217116 -5.908 2.000 134 + 134 a -0.179951 -4.897 2.000 135 + 135 a -0.147330 -4.009 0.000 136 + 136 a -0.080729 -2.197 0.000 137 + 137 a -0.072249 -1.966 0.000 138 + 138 a -0.063494 -1.728 0.000 139 + 139 a -0.054489 -1.483 0.000 140 + 140 a -0.053255 -1.449 0.000 141 + 141 a -0.046849 -1.275 0.000 142 + 142 a -0.041436 -1.128 0.000 143 + 143 a -0.029639 -0.807 0.000 144 + 144 a -0.014663 -0.399 0.000 145 + 145 a 0.002343 0.064 0.000 Orbital occupation is: 134 a ( 2) Total number electrons: 268.0 Optical excitations Iteration: 1, roots left: 2, convergence: 2.00E+00 at root: 1, time: 1675.8m Iteration: 2, roots left: 2, convergence: 1.58E-04 at root: 2, time: 1675.8m Iteration: 3, roots left: 1, convergence: 5.76E-05 at root: 2, time: 1675.8m Iteration: 4, roots left: 1, convergence: 2.00E-05 at root: 2, time: 1675.8m Iteration: 5, roots left: 0, convergence: 5.03E-06 at root: 2, time: 1675.9m TDDFT excitations singlet_alda Summary of 2 lowest TDDFT excitations: singlet_alda From To TD-ex[eV] KS-ex[eV] TD-ex[nm] KS-ex[nm] [Ha] f_osc 134 -> 135 0.91 0.89 1370. 1397. 0.033262 0.000014 133 -> 135 1.94 1.90 638. 653. 0.071384 0.009231 df binding energy -11.8404418Ha -322.19495eV -7430.138kcal/mol Energy components: Sum of atomic energies = -1970.0138667Ha Kinetic = -16.7960572Ha Electrostatic = -2.8480645Ha Exchange-correlation = 4.5503011Ha Spin polarization = 3.2201162Ha TDDFT excitation energy = 0.0332625Ha Total Energy Binding E Time Iter Ef -1981.854309Ha -11.8404418Ha 1675.9m 12 Df binding energy extrapolated to T=0K -11.8404418 Ha -322.19495 eV Diel. energy -0.035725 -0.035725 ============================================================================= DMol3/COSMO Results cosmo energy [Hartree atomic units] [eV] [kcal/mol] Total energy = -1981.854309 Total energy + OC corr. = -1981.854309 Dielectric (solvation) energy = -0.035725 -0.972 -22.42 Diel. energy + OC corr. = -0.035725 -0.972 -22.42 Surface area of cavity [au] = 1671.753 Total Volume of cavity [au] = 3729.454 Surface area of cavity [A**2] = 468.138476 Total Volume of cavity [A**3] = 552.648013 screening charge cosmo = 0.00000 corrected total = 0.00000 ============================================================================= Calculating forces for TDDFT excitation with energy 0.033262 Ha Using finite displacements Atom Coordinate Displ. (a0) Energy (Ha) 1 1 -0.010000 -1981.8542778 1 1 0.010000 -1981.8542747 1 2 -0.010000 -1981.8542866 1 2 0.010000 -1981.8542818 1 3 -0.010000 -1981.8542944 1 3 0.010000 -1981.8542770 2 1 -0.010000 -1981.8542967 2 1 0.010000 -1981.8542612 2 2 -0.010000 -1981.8542843 2 2 0.010000 -1981.8542803 2 3 -0.010000 -1981.8542931 2 3 0.010000 -1981.8542779 3 1 -0.010000 -1981.8542702 3 1 0.010000 -1981.8542844 3 2 -0.010000 -1981.8542824 3 2 0.010000 -1981.8542873 3 3 -0.010000 -1981.8542720 3 3 0.010000 -1981.8543063 4 1 -0.010000 -1981.8542588 4 1 0.010000 -1981.8543027 4 2 -0.010000 -1981.8542856 4 2 0.010000 -1981.8542814 4 3 -0.010000 -1981.8542917 4 3 0.010000 -1981.8542825 5 1 -0.010000 -1981.8542764 5 1 0.010000 -1981.8542857 5 2 -0.010000 -1981.8542841 5 2 0.010000 -1981.8542821 5 3 -0.010000 -1981.8542905 5 3 0.010000 -1981.8542820 6 1 -0.010000 -1981.8542938 6 1 0.010000 -1981.8542609 6 2 -0.010000 -1981.8542867 6 2 0.010000 -1981.8542819 6 3 -0.010000 -1981.8542923 6 3 0.010000 -1981.8542831 7 1 -0.010000 -1981.8541102 7 1 0.010000 -1981.8544680 7 2 -0.010000 -1981.8541901 7 2 0.010000 -1981.8543669 7 3 -0.010000 -1981.8540745 7 3 0.010000 -1981.8544978 8 1 -0.010000 -1981.8544106 8 1 0.010000 -1981.8541909 8 2 -0.010000 -1981.8541819 8 2 0.010000 -1981.8542953 8 3 -0.010000 -1981.8544461 8 3 0.010000 -1981.8540895 9 1 -0.010000 -1981.8543319 9 1 0.010000 -1981.8542756 9 2 -0.010000 -1981.8544083 9 2 0.010000 -1981.8541325 9 3 -0.010000 -1981.8542867 9 3 0.010000 -1981.8543201 10 1 -0.010000 -1981.8543677 10 1 0.010000 -1981.8542320 10 2 -0.010000 -1981.8544183 10 2 0.010000 -1981.8541489 10 3 -0.010000 -1981.8543593 10 3 0.010000 -1981.8541692 11 1 -0.010000 -1981.8541594 11 1 0.010000 -1981.8544187 11 2 -0.010000 -1981.8542509 11 2 0.010000 -1981.8543396 11 3 -0.010000 -1981.8542031 11 3 0.010000 -1981.8543961 12 1 -0.010000 -1981.8543070 12 1 0.010000 -1981.8542607 12 2 -0.010000 -1981.8542676 12 2 0.010000 -1981.8543304 12 3 -0.010000 -1981.8543027 12 3 0.010000 -1981.8542975 13 1 -0.010000 -1981.8543548 13 1 0.010000 -1981.8542080 13 2 -0.010000 -1981.8543157 13 2 0.010000 -1981.8542476 13 3 -0.010000 -1981.8542906 13 3 0.010000 -1981.8542924 14 1 -0.010000 -1981.8542718 14 1 0.010000 -1981.8542835 14 2 -0.010000 -1981.8542686 14 2 0.010000 -1981.8542959 14 3 -0.010000 -1981.8543080 14 3 0.010000 -1981.8542858 15 1 -0.010000 -1981.8542318 15 1 0.010000 -1981.8543395 15 2 -0.010000 -1981.8542998 15 2 0.010000 -1981.8542643 15 3 -0.010000 -1981.8542608 15 3 0.010000 -1981.8543001 16 1 -0.010000 -1981.8542440 16 1 0.010000 -1981.8543010 16 2 -0.010000 -1981.8542550 16 2 0.010000 -1981.8543011 16 3 -0.010000 -1981.8543028 16 3 0.010000 -1981.8542864 17 1 -0.010000 -1981.8542388 17 1 0.010000 -1981.8543066 17 2 -0.010000 -1981.8542917 17 2 0.010000 -1981.8542656 17 3 -0.010000 -1981.8543124 17 3 0.010000 -1981.8542785 18 1 -0.010000 -1981.8542807 18 1 0.010000 -1981.8542701 18 2 -0.010000 -1981.8542750 18 2 0.010000 -1981.8542784 18 3 -0.010000 -1981.8542885 18 3 0.010000 -1981.8543011 19 1 -0.010000 -1981.8542953 19 1 0.010000 -1981.8542451 19 2 -0.010000 -1981.8542787 19 2 0.010000 -1981.8542731 19 3 -0.010000 -1981.8543097 19 3 0.010000 -1981.8542737 20 1 -0.010000 -1981.8543037 20 1 0.010000 -1981.8542439 20 2 -0.010000 -1981.8542953 20 2 0.010000 -1981.8542631 20 3 -0.010000 -1981.8542881 20 3 0.010000 -1981.8543038 21 1 -0.010000 -1981.8542821 21 1 0.010000 -1981.8542936 21 2 -0.010000 -1981.8542542 21 2 0.010000 -1981.8543110 21 3 -0.010000 -1981.8542637 21 3 0.010000 -1981.8542971 22 1 -0.010000 -1981.8542755 22 1 0.010000 -1981.8542972 22 2 -0.010000 -1981.8542879 22 2 0.010000 -1981.8542827 22 3 -0.010000 -1981.8542622 22 3 0.010000 -1981.8542925 23 1 -0.010000 -1981.8542921 23 1 0.010000 -1981.8542784 23 2 -0.010000 -1981.8542822 23 2 0.010000 -1981.8542829 23 3 -0.010000 -1981.8542817 23 3 0.010000 -1981.8542800 24 1 -0.010000 -1981.8542931 24 1 0.010000 -1981.8542827 24 2 -0.010000 -1981.8542969 24 2 0.010000 -1981.8542689 24 3 -0.010000 -1981.8543019 24 3 0.010000 -1981.8542561 25 1 -0.010000 -1981.8543034 25 1 0.010000 -1981.8542656 25 2 -0.010000 -1981.8542563 25 2 0.010000 -1981.8543079 25 3 -0.010000 -1981.8542852 25 3 0.010000 -1981.8542645 26 1 -0.010000 -1981.8542915 26 1 0.010000 -1981.8542997 26 2 -0.010000 -1981.8543032 26 2 0.010000 -1981.8543050 26 3 -0.010000 -1981.8542973 26 3 0.010000 -1981.8543014 27 1 -0.010000 -1981.8543077 27 1 0.010000 -1981.8543014 27 2 -0.010000 -1981.8542983 27 2 0.010000 -1981.8542939 27 3 -0.010000 -1981.8542997 27 3 0.010000 -1981.8542973 28 1 -0.010000 -1981.8543008 28 1 0.010000 -1981.8542879 28 2 -0.010000 -1981.8542947 28 2 0.010000 -1981.8543055 28 3 -0.010000 -1981.8543011 28 3 0.010000 -1981.8543088 29 1 -0.010000 -1981.8542999 29 1 0.010000 -1981.8543094 29 2 -0.010000 -1981.8543007 29 2 0.010000 -1981.8542926 29 3 -0.010000 -1981.8542976 29 3 0.010000 -1981.8542980 30 1 -0.010000 -1981.8542954 30 1 0.010000 -1981.8542943 30 2 -0.010000 -1981.8543039 30 2 0.010000 -1981.8542975 30 3 -0.010000 -1981.8543095 30 3 0.010000 -1981.8543013 31 1 -0.010000 -1981.8542880 31 1 0.010000 -1981.8542962 31 2 -0.010000 -1981.8542941 31 2 0.010000 -1981.8543095 31 3 -0.010000 -1981.8543024 31 3 0.010000 -1981.8543044 32 1 -0.010000 -1981.8542948 32 1 0.010000 -1981.8542903 32 2 -0.010000 -1981.8543147 32 2 0.010000 -1981.8542880 32 3 -0.010000 -1981.8543070 32 3 0.010000 -1981.8543039 33 1 -0.010000 -1981.8543010 33 1 0.010000 -1981.8543079 33 2 -0.010000 -1981.8543019 33 2 0.010000 -1981.8542829 33 3 -0.010000 -1981.8543038 33 3 0.010000 -1981.8543022 34 1 -0.010000 -1981.8542936 34 1 0.010000 -1981.8542910 34 2 -0.010000 -1981.8543141 34 2 0.010000 -1981.8542857 34 3 -0.010000 -1981.8542995 34 3 0.010000 -1981.8543034 35 1 -0.010000 -1981.8543027 35 1 0.010000 -1981.8542796 35 2 -0.010000 -1981.8543010 35 2 0.010000 -1981.8543016 35 3 -0.010000 -1981.8543077 35 3 0.010000 -1981.8543035 36 1 -0.010000 -1981.8542995 36 1 0.010000 -1981.8543103 36 2 -0.010000 -1981.8543136 36 2 0.010000 -1981.8542810 36 3 -0.010000 -1981.8542952 36 3 0.010000 -1981.8543016 37 1 -0.010000 -1981.8543150 37 1 0.010000 -1981.8542878 37 2 -0.010000 -1981.8542993 37 2 0.010000 -1981.8543103 37 3 -0.010000 -1981.8543017 37 3 0.010000 -1981.8542840 38 1 -0.010000 -1981.8543077 38 1 0.010000 -1981.8542866 38 2 -0.010000 -1981.8542859 38 2 0.010000 -1981.8543110 38 3 -0.010000 -1981.8543049 38 3 0.010000 -1981.8543027 39 1 -0.010000 -1981.8543124 39 1 0.010000 -1981.8542963 39 2 -0.010000 -1981.8542918 39 2 0.010000 -1981.8543018 39 3 -0.010000 -1981.8543009 39 3 0.010000 -1981.8542952 40 1 -0.010000 -1981.8542888 40 1 0.010000 -1981.8543214 40 2 -0.010000 -1981.8543235 40 2 0.010000 -1981.8542900 40 3 -0.010000 -1981.8542938 40 3 0.010000 -1981.8542957 41 1 -0.010000 -1981.8542729 41 1 0.010000 -1981.8542856 41 2 -0.010000 -1981.8542727 41 2 0.010000 -1981.8542916 41 3 -0.010000 -1981.8542657 41 3 0.010000 -1981.8543148 42 1 -0.010000 -1981.8543707 42 1 0.010000 -1981.8542305 42 2 -0.010000 -1981.8542227 42 2 0.010000 -1981.8543525 42 3 -0.010000 -1981.8542637 42 3 0.010000 -1981.8543046 43 1 -0.010000 -1981.8542559 43 1 0.010000 -1981.8542858 43 2 -0.010000 -1981.8543044 43 2 0.010000 -1981.8542569 43 3 -0.010000 -1981.8542933 43 3 0.010000 -1981.8542555 44 1 -0.010000 -1981.8542522 44 1 0.010000 -1981.8543018 44 2 -0.010000 -1981.8543073 44 2 0.010000 -1981.8542780 44 3 -0.010000 -1981.8542837 44 3 0.010000 -1981.8542898 45 1 -0.010000 -1981.8542732 45 1 0.010000 -1981.8542744 45 2 -0.010000 -1981.8542916 45 2 0.010000 -1981.8542908 45 3 -0.010000 -1981.8542903 45 3 0.010000 -1981.8542726 46 1 -0.010000 -1981.8542761 46 1 0.010000 -1981.8542785 46 2 -0.010000 -1981.8542998 46 2 0.010000 -1981.8542792 46 3 -0.010000 -1981.8542605 46 3 0.010000 -1981.8542996 47 1 -0.010000 -1981.8542873 47 1 0.010000 -1981.8542671 47 2 -0.010000 -1981.8542834 47 2 0.010000 -1981.8542982 47 3 -0.010000 -1981.8542933 47 3 0.010000 -1981.8542713 48 1 -0.010000 -1981.8542717 48 1 0.010000 -1981.8542771 48 2 -0.010000 -1981.8542814 48 2 0.010000 -1981.8542994 48 3 -0.010000 -1981.8542687 48 3 0.010000 -1981.8542920 49 1 -0.010000 -1981.8542870 49 1 0.010000 -1981.8542660 49 2 -0.010000 -1981.8542118 49 2 0.010000 -1981.8543119 49 3 -0.010000 -1981.8543074 49 3 0.010000 -1981.8541975 50 1 -0.010000 -1981.8542793 50 1 0.010000 -1981.8542815 50 2 -0.010000 -1981.8542879 50 2 0.010000 -1981.8542747 50 3 -0.010000 -1981.8542797 50 3 0.010000 -1981.8542855 51 1 -0.010000 -1981.8543097 51 1 0.010000 -1981.8542971 51 2 -0.010000 -1981.8542776 51 2 0.010000 -1981.8543089 51 3 -0.010000 -1981.8542769 51 3 0.010000 -1981.8543041 52 1 -0.010000 -1981.8542691 52 1 0.010000 -1981.8542986 52 2 -0.010000 -1981.8542913 52 2 0.010000 -1981.8543232 52 3 -0.010000 -1981.8543091 52 3 0.010000 -1981.8543036 53 1 -0.010000 -1981.8542932 53 1 0.010000 -1981.8543071 53 2 -0.010000 -1981.8543083 53 2 0.010000 -1981.8542805 53 3 -0.010000 -1981.8543149 53 3 0.010000 -1981.8542936 54 1 -0.010000 -1981.8543009 54 1 0.010000 -1981.8543031 54 2 -0.010000 -1981.8542945 54 2 0.010000 -1981.8542972 54 3 -0.010000 -1981.8543098 54 3 0.010000 -1981.8542906 55 1 -0.010000 -1981.8542860 55 1 0.010000 -1981.8542978 55 2 -0.010000 -1981.8543070 55 2 0.010000 -1981.8543024 55 3 -0.010000 -1981.8543079 55 3 0.010000 -1981.8542986 56 1 -0.010000 -1981.8543005 56 1 0.010000 -1981.8542801 56 2 -0.010000 -1981.8543072 56 2 0.010000 -1981.8543024 56 3 -0.010000 -1981.8543046 56 3 0.010000 -1981.8543025 57 1 -0.010000 -1981.8543015 57 1 0.010000 -1981.8542989 57 2 -0.010000 -1981.8542974 57 2 0.010000 -1981.8543019 57 3 -0.010000 -1981.8542977 57 3 0.010000 -1981.8543012 58 1 -0.010000 -1981.8542873 58 1 0.010000 -1981.8542946 58 2 -0.010000 -1981.8543070 58 2 0.010000 -1981.8543018 58 3 -0.010000 -1981.8543024 58 3 0.010000 -1981.8543054 59 1 -0.010000 -1981.8542977 59 1 0.010000 -1981.8543010 59 2 -0.010000 -1981.8542996 59 2 0.010000 -1981.8542970 59 3 -0.010000 -1981.8542984 59 3 0.010000 -1981.8542977 60 1 -0.010000 -1981.8543011 60 1 0.010000 -1981.8543027 60 2 -0.010000 -1981.8542974 60 2 0.010000 -1981.8542978 60 3 -0.010000 -1981.8543014 60 3 0.010000 -1981.8543010 61 1 -0.010000 -1981.8543001 61 1 0.010000 -1981.8542973 61 2 -0.010000 -1981.8542936 61 2 0.010000 -1981.8543024 61 3 -0.010000 -1981.8543093 61 3 0.010000 -1981.8542991 62 1 -0.010000 -1981.8543011 62 1 0.010000 -1981.8542938 62 2 -0.010000 -1981.8543001 62 2 0.010000 -1981.8543050 62 3 -0.010000 -1981.8542985 62 3 0.010000 -1981.8543011 ========================================= Done calculating TDDFT forces Excitation energy: 0.033262 Ha Ground state dissociation energy: -11.873704 Ha Total energy for optimization: -1981.854309 Ha df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df C -8.840606 -3.906826 -8.157539 0.000153 0.000242 0.000869 df C -6.663719 -5.400279 -8.283713 0.001772 0.000200 0.000760 df C -4.617096 -4.901686 -6.700672 -0.000714 -0.000243 -0.001715 df C -4.721871 -2.912297 -4.943903 -0.002199 0.000212 0.000461 df C -6.923976 -1.435152 -4.816595 -0.000465 0.000100 0.000427 df C -8.958436 -1.918179 -6.419990 0.001645 0.000237 0.000461 df C -2.588201 -2.338600 -3.216123 -0.017889 -0.008841 -0.021162 df C -1.772482 -4.245262 -1.540269 0.010983 -0.005670 0.017829 df O -2.198668 -6.492404 -1.292525 0.002815 0.013791 -0.001671 df N -1.503654 0.007731 -2.726964 0.006785 0.013466 0.009504 df O -0.124282 -3.097874 0.652533 -0.012965 -0.004432 -0.009652 df N 2.068320 -4.260952 0.830439 0.002319 -0.003137 0.000260 df C 3.814790 -3.336091 2.423143 0.007342 0.003403 -0.000088 df C 3.886673 -0.794781 3.525398 -0.000584 -0.001364 0.001110 df C 5.790936 -5.179780 2.971132 -0.005387 0.001778 -0.001965 df C 6.255085 0.419770 3.702191 -0.002851 -0.002306 0.000822 df C 6.473670 2.811503 4.787025 -0.003389 0.001307 0.001697 df C 4.339672 4.015813 5.758745 0.000530 -0.000171 -0.000631 df C 1.985470 2.823244 5.617517 0.002512 0.000279 0.001803 df C 1.738382 0.472790 4.465997 0.002991 0.001609 -0.000785 df C 7.115679 -5.044758 5.293229 -0.000577 -0.002841 -0.001667 df C 8.983159 -6.794779 5.880294 -0.001081 0.000257 -0.001517 df C 9.573331 -8.730572 4.173721 0.000688 -0.000036 0.000084 df C 8.263960 -8.907661 1.881430 0.000519 0.001399 0.002288 df C 6.388222 -7.173300 1.278061 0.001889 -0.002582 0.001034 df H -10.437721 -4.287031 -9.403401 -0.000415 -0.000089 -0.000202 df H -6.549663 -6.947963 -9.639602 0.000314 0.000218 0.000121 df H -2.910944 -6.052534 -6.829763 0.000649 -0.000540 -0.000388 df H -7.042922 0.095782 -3.440087 -0.000477 0.000410 -0.000019 df H -10.650606 -0.747763 -6.293167 0.000057 0.000319 0.000412 df H 7.915193 -0.502969 2.906866 -0.000410 -0.000772 -0.000099 df H 8.307177 3.747315 4.857743 0.000224 0.001333 0.000155 df H 4.493827 5.890107 6.603778 -0.000347 0.000954 0.000077 df H 0.320350 3.760375 6.386100 0.000131 0.001420 -0.000197 df H -0.099154 -0.429406 4.374198 0.001159 -0.000035 0.000208 df H 6.624512 -3.566283 6.640292 -0.000544 0.001630 -0.000318 df H 9.982588 -6.675323 7.679280 0.001358 -0.000553 0.000888 df H 11.048086 -10.099276 4.627345 0.001054 -0.001260 0.000109 df H 8.748055 -10.402703 0.550582 0.000808 -0.000502 0.000284 df H 5.404665 -7.253906 -0.525814 -0.001629 0.001675 -0.000095 df C -1.637884 1.059531 -7.388455 -0.000636 -0.000941 -0.002454 df N -1.673612 1.743950 -4.676709 0.007012 -0.006494 -0.002043 df S -0.076387 4.406594 -3.901074 -0.001492 0.002375 0.001893 df C -1.600202 5.498825 -1.099533 -0.002478 0.001466 -0.000304 df C -0.153064 7.090283 0.434505 -0.000065 0.000043 0.000886 df C -1.227500 8.097942 2.615805 -0.000120 0.001031 -0.001955 df C -3.703794 7.484661 3.336846 0.001010 -0.000742 0.001096 df C -5.113141 5.877942 1.757799 -0.000269 -0.000899 -0.001168 df C -4.086736 4.886651 -0.455021 0.001051 -0.005004 0.005499 df C -4.831615 8.539115 5.722769 -0.000110 0.000664 -0.000288 df O -0.553460 6.174687 -5.984112 0.000629 -0.001567 -0.001360 df O 2.561212 3.880597 -3.251871 -0.001475 -0.001594 0.000275 df H -0.508863 -0.660546 -7.627339 -0.000693 0.001388 0.001065 df H -0.774665 2.609435 -8.444322 -0.000113 -0.000137 0.000959 df H -3.564462 0.746302 -8.072405 -0.000590 0.000227 0.000467 df H 1.799758 7.522729 -0.055973 0.001021 0.000236 0.000107 df H -0.092469 9.333918 3.814428 0.000129 -0.000223 -0.000176 df H -7.048750 5.387355 2.275220 -0.000363 0.000261 -0.000150 df H -5.205747 3.660554 -1.669855 -0.000160 0.000135 0.000036 df H -5.830350 7.064484 6.790361 -0.000082 -0.000019 0.000018 df H -6.221980 10.023749 5.297543 0.000143 -0.000441 0.000511 df H -3.374089 9.363200 6.944480 0.000368 -0.000247 -0.000130 Evaluating last optimization step: Predicted energy change = -0.003838 Ha Actual energy change = -0.003830 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 C -4.678247 -2.067403 -4.316784 2 C -3.526288 -2.857705 -4.383552 3 C -2.443262 -2.593861 -3.545843 4 C -2.498707 -1.541121 -2.616201 5 C -3.664011 -0.759450 -2.548832 6 C -4.740600 -1.015057 -3.397312 7 C -1.369617 -1.237534 -1.701899 8 C -0.937957 -2.246496 -0.815076 9 O -1.163485 -3.435632 -0.683975 10 N -0.795699 0.004091 -1.443047 11 O -0.065767 -1.639325 0.345305 12 N 1.094508 -2.254799 0.439449 13 C 2.018700 -1.765384 1.282272 14 C 2.056739 -0.420580 1.865560 15 C 3.064431 -2.741021 1.572256 16 C 3.310049 0.222133 1.959115 17 C 3.425719 1.487783 2.533185 18 C 2.296456 2.125077 3.047397 19 C 1.050665 1.493997 2.972662 20 C 0.919912 0.250190 2.363304 21 C 3.765455 -2.669571 2.801056 22 C 4.753683 -3.595642 3.111717 23 C 5.065989 -4.620020 2.208638 24 C 4.373100 -4.713731 0.995610 25 C 3.380501 -3.795947 0.676321 26 H -5.523404 -2.268599 -4.976065 27 H -3.465932 -3.676704 -5.101058 28 H -1.540405 -3.202863 -3.614155 29 H -3.726954 0.050686 -1.820416 30 H -5.636058 -0.395699 -3.330201 31 H 4.188540 -0.266160 1.538247 32 H 4.395969 1.982994 2.570607 33 H 2.378031 3.116911 3.494569 34 H 0.169522 1.989905 3.379379 35 H -0.052470 -0.227232 2.314726 36 H 3.505541 -1.887196 3.513891 37 H 5.282558 -3.532429 4.063700 38 H 5.846395 -5.344307 2.448685 39 H 4.629271 -5.504873 0.291355 40 H 2.860026 -3.838602 -0.278249 41 C -0.866731 0.560680 -3.909802 42 N -0.885637 0.922859 -2.474808 43 S -0.040422 2.331869 -2.064360 44 C -0.846790 2.909853 -0.581848 45 C -0.080998 3.752016 0.229930 46 C -0.649565 4.285246 1.384225 47 C -1.959964 3.960712 1.765783 48 C -2.705757 3.110473 0.930187 49 C -2.162608 2.585905 -0.240787 50 C -2.556781 4.518705 3.028359 51 O -0.292879 3.267504 -3.166656 52 O 1.355335 2.053524 -1.720816 53 H -0.269279 -0.349546 -4.036214 54 H -0.409935 1.380854 -4.468543 55 H -1.886232 0.394926 -4.271733 56 H 0.952391 3.980857 -0.029620 57 H -0.048932 4.939297 2.018508 58 H -3.730038 2.850865 1.203995 59 H -2.754763 1.937082 -0.883649 60 H -3.085288 3.738364 3.593304 61 H -3.292530 5.304340 2.803339 62 H -1.785491 4.954792 3.674861 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.004129 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.516645 Norm of Displacement of Cartesian Coordinates: 5.455524 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 7 -1981.8543086 -0.0038298 0.021162 0.949356 Step 7 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.382980E-02 | 0.200000E-04 | Ha | No | <-- DELOC | |F|max | 0.211621E-01 | 0.211671E-02 | au | No | <-- DELOC | |dR|max | 0.949356E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC cubic simple grid used for COSMO Warning: small cosmo segm dist 11 280 339 -0.1431 -4.1366 4.5596 0.0903 0.4976 Warning: small cosmo segm dist 21 525 563 9.8261 -4.8963 1.5978 0.0499 0.4342 Warning: small cosmo segm dist 22 563 525 9.8682 -4.9228 1.5956 0.0499 0.4131 Warning: small cosmo segm dist 24 641 674 5.8251 -8.7813 4.6606 0.0610 0.4303 Warning: small cosmo segm dist 25 674 641 5.7669 -8.7752 4.6435 0.0610 0.4176 Total Energy Binding E Cnvgnce Time Iter Ef -1981.314216Ha -11.3003497Ha 2.52E-02 2063.8m 1 Ef -1981.892391Ha -11.8785242Ha 2.05E-02 2063.8m 2 Ef -1981.885743Ha -11.8718761Ha 1.43E-02 2063.9m 3 Ef -1981.887228Ha -11.8733609Ha 8.93E-03 2063.9m 4 Ef -1981.885703Ha -11.8718360Ha 3.00E-03 2063.9m 5 Ef -1981.885136Ha -11.8712698Ha 9.99E-04 2064.0m 6 Ef -1981.885050Ha -11.8711831Ha 4.32E-04 2064.0m 7 Ef -1981.885024Ha -11.8711574Ha 1.50E-04 2064.0m 8 Ef -1981.885013Ha -11.8711467Ha 8.35E-05 2064.1m 9 Ef -1981.885008Ha -11.8711415Ha 3.75E-05 2064.1m 10 Ef -1981.885010Ha -11.8711432Ha 1.02E-05 2064.1m 11 Ef -1981.885010Ha -11.8711435Ha 5.49E-06 2064.2m 12 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17832Ha -4.852eV Energy of Lowest Unoccupied Molecular Orbital: -0.14999Ha -4.081eV HOMO is orbital number 134 LUMO is orbital number 135 state eigenvalue occupation (au) (ev) 1 + 1 a -88.241430 -2401.173 2.000 2 + 2 a -18.800972 -511.601 2.000 3 + 3 a -18.788928 -511.273 2.000 4 + 4 a -18.768109 -510.706 2.000 5 + 5 a -18.765179 -510.627 2.000 6 + 6 a -14.088548 -383.369 2.000 7 + 7 a -14.071583 -382.907 2.000 8 + 8 a -14.026720 -381.687 2.000 9 + 9 a -10.030853 -272.954 2.000 10 + 10 a -9.967918 -271.241 2.000 11 + 11 a -9.926125 -270.104 2.000 12 + 12 a -9.926000 -270.100 2.000 13 + 13 a -9.918316 -269.891 2.000 14 + 14 a -9.917141 -269.859 2.000 15 + 15 a -9.907173 -269.588 2.000 16 + 16 a -9.906864 -269.580 2.000 17 + 17 a -9.903874 -269.498 2.000 18 + 18 a -9.901983 -269.447 2.000 19 + 19 a -9.900148 -269.397 2.000 20 + 20 a -9.896896 -269.308 2.000 21 + 21 a -9.896026 -269.285 2.000 22 + 22 a -9.895216 -269.263 2.000 23 + 23 a -9.894975 -269.256 2.000 24 + 24 a -9.894447 -269.242 2.000 25 + 25 a -9.894236 -269.236 2.000 26 + 26 a -9.892454 -269.187 2.000 27 + 27 a -9.882568 -268.918 2.000 28 + 28 a -9.882215 -268.909 2.000 29 + 29 a -9.881732 -268.896 2.000 30 + 30 a -9.881654 -268.894 2.000 31 + 31 a -9.880852 -268.872 2.000 32 + 32 a -9.880835 -268.871 2.000 33 + 33 a -9.880741 -268.869 2.000 34 + 34 a -9.880736 -268.869 2.000 35 + 35 a -9.880442 -268.861 2.000 36 + 36 a -9.879346 -268.831 2.000 37 + 37 a -9.876672 -268.758 2.000 38 + 38 a -7.843888 -213.443 2.000 39 + 39 a -5.865096 -159.597 2.000 40 + 40 a -5.863226 -159.547 2.000 41 + 41 a -5.862110 -159.516 2.000 42 + 42 a -1.045967 -28.462 2.000 43 + 43 a -1.033025 -28.110 2.000 44 + 44 a -0.985121 -26.807 2.000 45 + 45 a -0.958265 -26.076 2.000 46 + 46 a -0.933978 -25.415 2.000 47 + 47 a -0.818777 -22.280 2.000 48 + 48 a -0.803254 -21.858 2.000 49 + 49 a -0.801903 -21.821 2.000 50 + 50 a -0.788319 -21.451 2.000 51 + 51 a -0.775077 -21.091 2.000 52 + 52 a -0.755981 -20.571 2.000 53 + 53 a -0.730857 -19.888 2.000 54 + 54 a -0.716643 -19.501 2.000 55 + 55 a -0.693583 -18.873 2.000 56 + 56 a -0.690623 -18.793 2.000 57 + 57 a -0.689163 -18.753 2.000 58 + 58 a -0.679535 -18.491 2.000 59 + 59 a -0.676210 -18.401 2.000 60 + 60 a -0.673795 -18.335 2.000 61 + 61 a -0.670347 -18.241 2.000 62 + 62 a -0.659527 -17.947 2.000 63 + 63 a -0.631326 -17.179 2.000 64 + 64 a -0.588436 -16.012 2.000 65 + 65 a -0.575127 -15.650 2.000 66 + 66 a -0.567741 -15.449 2.000 67 + 67 a -0.566508 -15.415 2.000 68 + 68 a -0.559165 -15.216 2.000 69 + 69 a -0.549469 -14.952 2.000 70 + 70 a -0.544654 -14.821 2.000 71 + 71 a -0.536706 -14.605 2.000 72 + 72 a -0.533848 -14.527 2.000 73 + 73 a -0.515963 -14.040 2.000 74 + 74 a -0.512221 -13.938 2.000 75 + 75 a -0.496029 -13.498 2.000 76 + 76 a -0.486716 -13.244 2.000 77 + 77 a -0.478016 -13.007 2.000 78 + 78 a -0.471356 -12.826 2.000 79 + 79 a -0.465210 -12.659 2.000 80 + 80 a -0.451237 -12.279 2.000 81 + 81 a -0.443741 -12.075 2.000 82 + 82 a -0.435756 -11.858 2.000 83 + 83 a -0.433432 -11.794 2.000 84 + 84 a -0.431883 -11.752 2.000 85 + 85 a -0.428868 -11.670 2.000 86 + 86 a -0.422316 -11.492 2.000 87 + 87 a -0.420055 -11.430 2.000 88 + 88 a -0.414204 -11.271 2.000 89 + 89 a -0.410318 -11.165 2.000 90 + 90 a -0.402367 -10.949 2.000 91 + 91 a -0.400676 -10.903 2.000 92 + 92 a -0.398568 -10.846 2.000 93 + 93 a -0.397575 -10.819 2.000 94 + 94 a -0.392552 -10.682 2.000 95 + 95 a -0.389418 -10.597 2.000 96 + 96 a -0.383984 -10.449 2.000 97 + 97 a -0.383247 -10.429 2.000 98 + 98 a -0.380932 -10.366 2.000 99 + 99 a -0.380501 -10.354 2.000 100 + 100 a -0.374762 -10.198 2.000 101 + 101 a -0.371497 -10.109 2.000 102 + 102 a -0.369034 -10.042 2.000 103 + 103 a -0.358842 -9.765 2.000 104 + 104 a -0.348437 -9.481 2.000 105 + 105 a -0.345144 -9.392 2.000 106 + 106 a -0.343625 -9.351 2.000 107 + 107 a -0.341684 -9.298 2.000 108 + 108 a -0.333113 -9.064 2.000 109 + 109 a -0.331624 -9.024 2.000 110 + 110 a -0.329957 -8.979 2.000 111 + 111 a -0.326267 -8.878 2.000 112 + 112 a -0.321891 -8.759 2.000 113 + 113 a -0.315801 -8.593 2.000 114 + 114 a -0.314924 -8.570 2.000 115 + 115 a -0.311323 -8.472 2.000 116 + 116 a -0.306763 -8.347 2.000 117 + 117 a -0.305762 -8.320 2.000 118 + 118 a -0.298294 -8.117 2.000 119 + 119 a -0.297618 -8.099 2.000 120 + 120 a -0.297151 -8.086 2.000 121 + 121 a -0.292246 -7.952 2.000 122 + 122 a -0.279720 -7.612 2.000 123 + 123 a -0.277360 -7.547 2.000 124 + 124 a -0.263064 -7.158 2.000 125 + 125 a -0.252754 -6.878 2.000 126 + 126 a -0.245560 -6.682 2.000 127 + 127 a -0.243592 -6.628 2.000 128 + 128 a -0.235798 -6.416 2.000 129 + 129 a -0.232741 -6.333 2.000 130 + 130 a -0.230075 -6.261 2.000 131 + 131 a -0.228298 -6.212 2.000 132 + 132 a -0.224953 -6.121 2.000 133 + 133 a -0.213826 -5.818 2.000 134 + 134 a -0.178317 -4.852 2.000 135 + 135 a -0.149992 -4.081 0.000 136 + 136 a -0.078866 -2.146 0.000 137 + 137 a -0.073088 -1.989 0.000 138 + 138 a -0.064419 -1.753 0.000 139 + 139 a -0.054894 -1.494 0.000 140 + 140 a -0.053674 -1.461 0.000 141 + 141 a -0.045859 -1.248 0.000 142 + 142 a -0.041092 -1.118 0.000 143 + 143 a -0.029352 -0.799 0.000 144 + 144 a -0.013409 -0.365 0.000 145 + 145 a 0.006123 0.167 0.000 Orbital occupation is: 134 a ( 2) Total number electrons: 268.0 Optical excitations Iteration: 1, roots left: 2, convergence: 2.00E+00 at root: 1, time: 2064.3m Iteration: 2, roots left: 2, convergence: 2.61E-04 at root: 2, time: 2064.3m Iteration: 3, roots left: 1, convergence: 3.59E-05 at root: 2, time: 2064.3m Iteration: 4, roots left: 0, convergence: 9.30E-06 at root: 2, time: 2064.3m TDDFT excitations singlet_alda Summary of 2 lowest TDDFT excitations: singlet_alda From To TD-ex[eV] KS-ex[eV] TD-ex[nm] KS-ex[nm] [Ha] f_osc 134 -> 135 0.80 0.77 1552. 1609. 0.029356 0.003224 133 -> 135 1.78 1.74 695. 714. 0.065534 0.005255 df binding energy -11.8417877Ha -322.23158eV -7430.982kcal/mol Energy components: Sum of atomic energies = -1970.0138667Ha Kinetic = -16.7168890Ha Electrostatic = -2.9253399Ha Exchange-correlation = 4.5509691Ha Spin polarization = 3.2201162Ha TDDFT excitation energy = 0.0293558Ha Total Energy Binding E Time Iter Ef -1981.855654Ha -11.8417877Ha 2064.4m 13 Df binding energy extrapolated to T=0K -11.8417877 Ha -322.23158 eV Diel. energy -0.034514 -0.034514 ============================================================================= DMol3/COSMO Results cosmo energy [Hartree atomic units] [eV] [kcal/mol] Total energy = -1981.855654 Total energy + OC corr. = -1981.855654 Dielectric (solvation) energy = -0.034514 -0.939 -21.66 Diel. energy + OC corr. = -0.034514 -0.939 -21.66 Surface area of cavity [au] = 1657.334 Total Volume of cavity [au] = 3708.659 Surface area of cavity [A**2] = 464.100670 Total Volume of cavity [A**3] = 549.566500 screening charge cosmo = 0.00000 corrected total = 0.00000 ============================================================================= Calculating forces for TDDFT excitation with energy 0.029356 Ha Using finite displacements Atom Coordinate Displ. (a0) Energy (Ha) 1 1 -0.010000 -1981.8556406 1 1 0.010000 -1981.8556141 1 2 -0.010000 -1981.8556325 1 2 0.010000 -1981.8556286 1 3 -0.010000 -1981.8556363 1 3 0.010000 -1981.8556266 2 1 -0.010000 -1981.8556196 2 1 0.010000 -1981.8556392 2 2 -0.010000 -1981.8556223 2 2 0.010000 -1981.8556336 2 3 -0.010000 -1981.8556364 2 3 0.010000 -1981.8556296 3 1 -0.010000 -1981.8556307 3 1 0.010000 -1981.8556670 3 2 -0.010000 -1981.8556397 3 2 0.010000 -1981.8556562 3 3 -0.010000 -1981.8556650 3 3 0.010000 -1981.8556395 4 1 -0.010000 -1981.8556115 4 1 0.010000 -1981.8556501 4 2 -0.010000 -1981.8556327 4 2 0.010000 -1981.8556269 4 3 -0.010000 -1981.8556526 4 3 0.010000 -1981.8556148 5 1 -0.010000 -1981.8556577 5 1 0.010000 -1981.8556011 5 2 -0.010000 -1981.8556282 5 2 0.010000 -1981.8556297 5 3 -0.010000 -1981.8556496 5 3 0.010000 -1981.8556202 6 1 -0.010000 -1981.8556293 6 1 0.010000 -1981.8556244 6 2 -0.010000 -1981.8556142 6 2 0.010000 -1981.8556426 6 3 -0.010000 -1981.8556356 6 3 0.010000 -1981.8556320 7 1 -0.010000 -1981.8555263 7 1 0.010000 -1981.8557586 7 2 -0.010000 -1981.8555457 7 2 0.010000 -1981.8557032 7 3 -0.010000 -1981.8554416 7 3 0.010000 -1981.8558312 8 1 -0.010000 -1981.8556313 8 1 0.010000 -1981.8556683 8 2 -0.010000 -1981.8554326 8 2 0.010000 -1981.8557823 8 3 -0.010000 -1981.8556789 8 3 0.010000 -1981.8555916 9 1 -0.010000 -1981.8557725 9 1 0.010000 -1981.8555735 9 2 -0.010000 -1981.8558404 9 2 0.010000 -1981.8554307 9 3 -0.010000 -1981.8556983 9 3 0.010000 -1981.8556385 10 1 -0.010000 -1981.8556506 10 1 0.010000 -1981.8556442 10 2 -0.010000 -1981.8558260 10 2 0.010000 -1981.8554376 10 3 -0.010000 -1981.8557738 10 3 0.010000 -1981.8554982 11 1 -0.010000 -1981.8555094 11 1 0.010000 -1981.8557627 11 2 -0.010000 -1981.8555211 11 2 0.010000 -1981.8557656 11 3 -0.010000 -1981.8555909 11 3 0.010000 -1981.8557030 12 1 -0.010000 -1981.8556701 12 1 0.010000 -1981.8555810 12 2 -0.010000 -1981.8556439 12 2 0.010000 -1981.8556457 12 3 -0.010000 -1981.8556452 12 3 0.010000 -1981.8556448 13 1 -0.010000 -1981.8556680 13 1 0.010000 -1981.8555819 13 2 -0.010000 -1981.8556662 13 2 0.010000 -1981.8555905 13 3 -0.010000 -1981.8556441 13 3 0.010000 -1981.8556364 14 1 -0.010000 -1981.8556697 14 1 0.010000 -1981.8555813 14 2 -0.010000 -1981.8556346 14 2 0.010000 -1981.8556193 14 3 -0.010000 -1981.8556540 14 3 0.010000 -1981.8556280 15 1 -0.010000 -1981.8556332 15 1 0.010000 -1981.8556289 15 2 -0.010000 -1981.8556441 15 2 0.010000 -1981.8556204 15 3 -0.010000 -1981.8556362 15 3 0.010000 -1981.8556264 16 1 -0.010000 -1981.8555743 16 1 0.010000 -1981.8556556 16 2 -0.010000 -1981.8555819 16 2 0.010000 -1981.8556695 16 3 -0.010000 -1981.8556379 16 3 0.010000 -1981.8556251 17 1 -0.010000 -1981.8556080 17 1 0.010000 -1981.8556335 17 2 -0.010000 -1981.8556529 17 2 0.010000 -1981.8555965 17 3 -0.010000 -1981.8556495 17 3 0.010000 -1981.8556301 18 1 -0.010000 -1981.8556122 18 1 0.010000 -1981.8556389 18 2 -0.010000 -1981.8556111 18 2 0.010000 -1981.8556351 18 3 -0.010000 -1981.8556401 18 3 0.010000 -1981.8556395 19 1 -0.010000 -1981.8556607 19 1 0.010000 -1981.8555870 19 2 -0.010000 -1981.8556659 19 2 0.010000 -1981.8555874 19 3 -0.010000 -1981.8556357 19 3 0.010000 -1981.8556424 20 1 -0.010000 -1981.8556126 20 1 0.010000 -1981.8556355 20 2 -0.010000 -1981.8556102 20 2 0.010000 -1981.8556405 20 3 -0.010000 -1981.8556172 20 3 0.010000 -1981.8556639 21 1 -0.010000 -1981.8556032 21 1 0.010000 -1981.8556621 21 2 -0.010000 -1981.8556189 21 2 0.010000 -1981.8556491 21 3 -0.010000 -1981.8555996 21 3 0.010000 -1981.8556619 22 1 -0.010000 -1981.8556325 22 1 0.010000 -1981.8556285 22 2 -0.010000 -1981.8556309 22 2 0.010000 -1981.8556370 22 3 -0.010000 -1981.8556112 22 3 0.010000 -1981.8556443 23 1 -0.010000 -1981.8556122 23 1 0.010000 -1981.8556469 23 2 -0.010000 -1981.8556266 23 2 0.010000 -1981.8556376 23 3 -0.010000 -1981.8556128 23 3 0.010000 -1981.8556482 24 1 -0.010000 -1981.8556690 24 1 0.010000 -1981.8555926 24 2 -0.010000 -1981.8556418 24 2 0.010000 -1981.8556187 24 3 -0.010000 -1981.8556707 24 3 0.010000 -1981.8555847 25 1 -0.010000 -1981.8556172 25 1 0.010000 -1981.8556410 25 2 -0.010000 -1981.8556232 25 2 0.010000 -1981.8556440 25 3 -0.010000 -1981.8556340 25 3 0.010000 -1981.8556222 26 1 -0.010000 -1981.8556409 26 1 0.010000 -1981.8556481 26 2 -0.010000 -1981.8556520 26 2 0.010000 -1981.8556515 26 3 -0.010000 -1981.8556419 26 3 0.010000 -1981.8556495 27 1 -0.010000 -1981.8556526 27 1 0.010000 -1981.8556510 27 2 -0.010000 -1981.8556453 27 2 0.010000 -1981.8556395 27 3 -0.010000 -1981.8556470 27 3 0.010000 -1981.8556453 28 1 -0.010000 -1981.8556478 28 1 0.010000 -1981.8556375 28 2 -0.010000 -1981.8556421 28 2 0.010000 -1981.8556495 28 3 -0.010000 -1981.8556496 28 3 0.010000 -1981.8556543 29 1 -0.010000 -1981.8556490 29 1 0.010000 -1981.8556544 29 2 -0.010000 -1981.8556430 29 2 0.010000 -1981.8556428 29 3 -0.010000 -1981.8556449 29 3 0.010000 -1981.8556470 30 1 -0.010000 -1981.8556402 30 1 0.010000 -1981.8556453 30 2 -0.010000 -1981.8556520 30 2 0.010000 -1981.8556404 30 3 -0.010000 -1981.8556522 30 3 0.010000 -1981.8556521 31 1 -0.010000 -1981.8556468 31 1 0.010000 -1981.8556396 31 2 -0.010000 -1981.8556459 31 2 0.010000 -1981.8556530 31 3 -0.010000 -1981.8556406 31 3 0.010000 -1981.8556564 32 1 -0.010000 -1981.8556355 32 1 0.010000 -1981.8556434 32 2 -0.010000 -1981.8556479 32 2 0.010000 -1981.8556464 32 3 -0.010000 -1981.8556513 32 3 0.010000 -1981.8556515 33 1 -0.010000 -1981.8556459 33 1 0.010000 -1981.8556575 33 2 -0.010000 -1981.8556367 33 2 0.010000 -1981.8556414 33 3 -0.010000 -1981.8556489 33 3 0.010000 -1981.8556519 34 1 -0.010000 -1981.8556450 34 1 0.010000 -1981.8556357 34 2 -0.010000 -1981.8556450 34 2 0.010000 -1981.8556550 34 3 -0.010000 -1981.8556534 34 3 0.010000 -1981.8556434 35 1 -0.010000 -1981.8556576 35 1 0.010000 -1981.8556245 35 2 -0.010000 -1981.8556559 35 2 0.010000 -1981.8556393 35 3 -0.010000 -1981.8556550 35 3 0.010000 -1981.8556503 36 1 -0.010000 -1981.8556475 36 1 0.010000 -1981.8556582 36 2 -0.010000 -1981.8556578 36 2 0.010000 -1981.8556339 36 3 -0.010000 -1981.8556519 36 3 0.010000 -1981.8556405 37 1 -0.010000 -1981.8556535 37 1 0.010000 -1981.8556393 37 2 -0.010000 -1981.8556510 37 2 0.010000 -1981.8556529 37 3 -0.010000 -1981.8556490 37 3 0.010000 -1981.8556358 38 1 -0.010000 -1981.8556484 38 1 0.010000 -1981.8556370 38 2 -0.010000 -1981.8556447 38 2 0.010000 -1981.8556487 38 3 -0.010000 -1981.8556519 38 3 0.010000 -1981.8556512 39 1 -0.010000 -1981.8556544 39 1 0.010000 -1981.8556470 39 2 -0.010000 -1981.8556391 39 2 0.010000 -1981.8556482 39 3 -0.010000 -1981.8556390 39 3 0.010000 -1981.8556499 40 1 -0.010000 -1981.8556452 40 1 0.010000 -1981.8556477 40 2 -0.010000 -1981.8556607 40 2 0.010000 -1981.8556432 40 3 -0.010000 -1981.8556470 40 3 0.010000 -1981.8556375 41 1 -0.010000 -1981.8556319 41 1 0.010000 -1981.8556201 41 2 -0.010000 -1981.8556375 41 2 0.010000 -1981.8556138 41 3 -0.010000 -1981.8556282 41 3 0.010000 -1981.8556373 42 1 -0.010000 -1981.8557306 42 1 0.010000 -1981.8555640 42 2 -0.010000 -1981.8555851 42 2 0.010000 -1981.8556874 42 3 -0.010000 -1981.8556197 42 3 0.010000 -1981.8556438 43 1 -0.010000 -1981.8555779 43 1 0.010000 -1981.8556679 43 2 -0.010000 -1981.8556334 43 2 0.010000 -1981.8556246 43 3 -0.010000 -1981.8556067 43 3 0.010000 -1981.8556326 44 1 -0.010000 -1981.8555885 44 1 0.010000 -1981.8556591 44 2 -0.010000 -1981.8556449 44 2 0.010000 -1981.8556387 44 3 -0.010000 -1981.8556412 44 3 0.010000 -1981.8556283 45 1 -0.010000 -1981.8556255 45 1 0.010000 -1981.8556111 45 2 -0.010000 -1981.8556569 45 2 0.010000 -1981.8556217 45 3 -0.010000 -1981.8556151 45 3 0.010000 -1981.8556455 46 1 -0.010000 -1981.8556248 46 1 0.010000 -1981.8556170 46 2 -0.010000 -1981.8556339 46 2 0.010000 -1981.8556433 46 3 -0.010000 -1981.8556259 46 3 0.010000 -1981.8556288 47 1 -0.010000 -1981.8556265 47 1 0.010000 -1981.8556191 47 2 -0.010000 -1981.8556444 47 2 0.010000 -1981.8556348 47 3 -0.010000 -1981.8556272 47 3 0.010000 -1981.8556314 48 1 -0.010000 -1981.8556244 48 1 0.010000 -1981.8556143 48 2 -0.010000 -1981.8556328 48 2 0.010000 -1981.8556489 48 3 -0.010000 -1981.8556329 48 3 0.010000 -1981.8556252 49 1 -0.010000 -1981.8556373 49 1 0.010000 -1981.8556063 49 2 -0.010000 -1981.8556350 49 2 0.010000 -1981.8556444 49 3 -0.010000 -1981.8556320 49 3 0.010000 -1981.8556245 50 1 -0.010000 -1981.8556287 50 1 0.010000 -1981.8556265 50 2 -0.010000 -1981.8556359 50 2 0.010000 -1981.8556243 50 3 -0.010000 -1981.8556315 50 3 0.010000 -1981.8556259 51 1 -0.010000 -1981.8556641 51 1 0.010000 -1981.8556391 51 2 -0.010000 -1981.8556311 51 2 0.010000 -1981.8556521 51 3 -0.010000 -1981.8556261 51 3 0.010000 -1981.8556462 52 1 -0.010000 -1981.8556256 52 1 0.010000 -1981.8556192 52 2 -0.010000 -1981.8556266 52 2 0.010000 -1981.8556744 52 3 -0.010000 -1981.8556416 52 3 0.010000 -1981.8556377 53 1 -0.010000 -1981.8556470 53 1 0.010000 -1981.8556498 53 2 -0.010000 -1981.8556502 53 2 0.010000 -1981.8556325 53 3 -0.010000 -1981.8556559 53 3 0.010000 -1981.8556477 54 1 -0.010000 -1981.8556572 54 1 0.010000 -1981.8556372 54 2 -0.010000 -1981.8556450 54 2 0.010000 -1981.8556437 54 3 -0.010000 -1981.8556491 54 3 0.010000 -1981.8556480 55 1 -0.010000 -1981.8556394 55 1 0.010000 -1981.8556398 55 2 -0.010000 -1981.8556615 55 2 0.010000 -1981.8556418 55 3 -0.010000 -1981.8556538 55 3 0.010000 -1981.8556434 56 1 -0.010000 -1981.8556440 56 1 0.010000 -1981.8556278 56 2 -0.010000 -1981.8556545 56 2 0.010000 -1981.8556504 56 3 -0.010000 -1981.8556560 56 3 0.010000 -1981.8556476 57 1 -0.010000 -1981.8556538 57 1 0.010000 -1981.8556409 57 2 -0.010000 -1981.8556500 57 2 0.010000 -1981.8556476 57 3 -0.010000 -1981.8556504 57 3 0.010000 -1981.8556393 58 1 -0.010000 -1981.8556306 58 1 0.010000 -1981.8556424 58 2 -0.010000 -1981.8556504 58 2 0.010000 -1981.8556545 58 3 -0.010000 -1981.8556538 58 3 0.010000 -1981.8556498 59 1 -0.010000 -1981.8556427 59 1 0.010000 -1981.8556515 59 2 -0.010000 -1981.8556486 59 2 0.010000 -1981.8556485 59 3 -0.010000 -1981.8556408 59 3 0.010000 -1981.8556479 60 1 -0.010000 -1981.8556416 60 1 0.010000 -1981.8556486 60 2 -0.010000 -1981.8556442 60 2 0.010000 -1981.8556492 60 3 -0.010000 -1981.8556536 60 3 0.010000 -1981.8556463 61 1 -0.010000 -1981.8556509 61 1 0.010000 -1981.8556469 61 2 -0.010000 -1981.8556380 61 2 0.010000 -1981.8556489 61 3 -0.010000 -1981.8556506 61 3 0.010000 -1981.8556508 62 1 -0.010000 -1981.8556439 62 1 0.010000 -1981.8556480 62 2 -0.010000 -1981.8556462 62 2 0.010000 -1981.8556561 62 3 -0.010000 -1981.8556423 62 3 0.010000 -1981.8556463 ========================================= Done calculating TDDFT forces Excitation energy: 0.029356 Ha Ground state dissociation energy: -11.871144 Ha Total energy for optimization: -1981.855654 Ha df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df C -8.571903 -3.750176 -8.295228 0.001329 0.000193 0.000487 df C -6.531871 -5.419429 -8.133038 -0.000981 -0.000565 0.000340 df C -4.622773 -5.016752 -6.357021 -0.001812 -0.000824 0.001272 df C -4.741079 -2.949616 -4.697358 -0.001929 0.000291 0.001890 df C -6.813515 -1.302718 -4.850302 0.002835 -0.000080 0.001470 df C -8.706269 -1.690697 -6.646430 0.000241 -0.001424 0.000182 df C -2.782538 -2.456268 -2.752610 -0.011616 -0.007876 -0.019479 df C -2.262039 -4.466259 -1.044298 -0.001851 -0.017483 0.004362 df O -2.789707 -6.689184 -0.868155 0.009954 0.020482 0.002989 df N -1.675825 -0.149485 -2.208309 0.000323 0.019420 0.013780 df O -0.573126 -3.491941 1.256018 -0.012665 -0.012224 -0.005607 df N 1.674487 -4.540253 1.182656 0.004451 -0.000093 0.000021 df C 3.562349 -3.517663 2.525984 0.004309 0.003787 0.000385 df C 3.644902 -0.950010 3.555055 0.004421 0.000769 0.001299 df C 5.742795 -5.196720 2.784222 0.000214 0.001185 0.000493 df C 5.904887 0.432695 3.279472 -0.004063 -0.004377 0.000639 df C 6.123709 2.862062 4.276241 -0.001274 0.002816 0.000971 df C 4.105248 3.920436 5.604277 -0.001335 -0.001198 0.000031 df C 1.855588 2.565923 5.880468 0.003689 0.003924 -0.000334 df C 1.588110 0.173589 4.817562 -0.001147 -0.001517 -0.002334 df C 7.365919 -4.914296 4.883184 -0.002942 -0.001512 -0.003116 df C 9.416189 -6.526893 5.214977 0.000198 -0.000307 -0.001659 df C 9.883352 -8.451867 3.464107 -0.001735 -0.000552 -0.001770 df C 8.279517 -8.766209 1.390370 0.003820 0.001156 0.004298 df C 6.213764 -7.175846 1.047808 -0.001191 -0.001040 0.000591 df H -10.054094 -4.051396 -9.694831 -0.000359 0.000029 -0.000380 df H -6.412394 -7.029605 -9.412299 0.000079 0.000293 0.000085 df H -3.018871 -6.307576 -6.258622 0.000515 -0.000368 -0.000234 df H -6.940725 0.287241 -3.546486 -0.000272 0.000010 -0.000108 df H -10.297439 -0.382549 -6.746583 -0.000255 0.000578 0.000005 df H 7.469203 -0.378948 2.211057 0.000361 -0.000356 -0.000789 df H 7.866936 3.924265 4.004851 -0.000398 0.000073 -0.000012 df H 4.265573 5.810074 6.405965 -0.000582 -0.000232 -0.000153 df H 0.288370 3.375167 6.941821 0.000467 -0.000500 0.000500 df H -0.163505 -0.860930 5.071065 0.001658 0.000831 0.000234 df H 6.974401 -3.452067 6.280158 -0.000534 0.001195 0.000568 df H 10.644993 -6.295955 6.852871 0.000707 -0.000094 0.000660 df H 11.503075 -9.699429 3.715924 0.000572 -0.000200 0.000039 df H 8.659517 -10.251577 0.014712 0.000371 -0.000453 -0.000541 df H 4.996928 -7.363967 -0.597305 -0.000126 0.000878 0.000478 df C -1.078830 0.685056 -6.848969 0.000591 0.001186 -0.000453 df N -1.511320 1.529633 -4.216950 0.008333 -0.005111 -0.001209 df S 0.301292 4.048422 -3.381355 -0.004498 0.000444 -0.001295 df C -1.434765 5.456529 -0.863593 -0.003529 0.000309 0.000644 df C -0.034157 6.800083 0.930605 0.000719 0.001758 -0.001518 df C -1.295069 7.974585 2.924098 0.000387 -0.000471 -0.000145 df C -3.930307 7.812153 3.169451 0.000371 0.000479 -0.000211 df C -5.286883 6.485719 1.309787 0.000504 -0.000805 0.000387 df C -4.066070 5.325456 -0.714098 0.001553 -0.000468 0.000375 df C -5.282871 9.024237 5.355870 0.000110 0.000581 0.000279 df O 0.285042 5.730484 -5.586828 0.001251 -0.001053 -0.001004 df O 2.763812 3.258551 -2.397555 0.000317 -0.002390 0.000197 df H -0.035665 -1.105314 -6.820055 -0.000138 0.000886 0.000411 df H 0.038834 2.122224 -7.824019 0.001001 0.000065 0.000055 df H -2.883846 0.444128 -7.827579 -0.000021 0.000986 0.000519 df H 2.019314 6.871226 0.812466 0.000813 0.000206 0.000418 df H -0.197998 8.988679 4.346905 0.000647 0.000121 0.000552 df H -7.339203 6.336711 1.464900 -0.000594 -0.000208 0.000200 df H -5.146745 4.314949 -2.144569 -0.000440 0.000007 -0.000353 df H -6.700978 7.737790 6.162788 -0.000352 -0.000251 0.000368 df H -6.294583 10.732717 4.741782 0.000199 -0.000545 -0.000010 df H -3.961143 9.570814 6.854967 -0.000203 -0.000494 -0.000197 Evaluating last optimization step: Predicted energy change = -0.004129 Ha Actual energy change = -0.001346 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 C -4.536056 -1.984508 -4.389645 2 C -3.456517 -2.867838 -4.303818 3 C -2.446266 -2.654751 -3.363991 4 C -2.508871 -1.560870 -2.485735 5 C -3.605557 -0.689369 -2.566669 6 C -4.607159 -0.894678 -3.517139 7 C -1.472456 -1.299801 -1.456619 8 C -1.197020 -2.363443 -0.552619 9 O -1.476249 -3.539764 -0.459408 10 N -0.886809 -0.079104 -1.168587 11 O -0.303285 -1.847856 0.664656 12 N 0.886100 -2.402599 0.625835 13 C 1.885114 -1.861467 1.336693 14 C 1.928799 -0.502723 1.881254 15 C 3.038956 -2.749986 1.473347 16 C 3.124731 0.228972 1.735422 17 C 3.240527 1.514538 2.262889 18 C 2.172404 2.074606 2.965656 19 C 0.981935 1.357828 3.111810 20 C 0.840392 0.091859 2.549344 21 C 3.897877 -2.600533 2.584069 22 C 4.982833 -3.453883 2.759647 23 C 5.230045 -4.472536 1.833127 24 C 4.381332 -4.638878 0.735752 25 C 3.288182 -3.797294 0.554476 26 H -5.320397 -2.143907 -5.130284 27 H -3.393293 -3.719907 -4.980774 28 H -1.597518 -3.337826 -3.311920 29 H -3.672873 0.152001 -1.876719 30 H -5.449170 -0.202436 -3.570138 31 H 3.952532 -0.200531 1.170041 32 H 4.163003 2.076632 2.119276 33 H 2.257244 3.074559 3.389891 34 H 0.152599 1.786062 3.673453 35 H -0.086523 -0.455585 2.683492 36 H 3.690694 -1.826755 3.323317 37 H 5.633088 -3.331676 3.626383 38 H 6.087165 -5.132717 1.966382 39 H 4.582419 -5.424901 0.007786 40 H 2.644261 -3.896844 -0.316080 41 C -0.570892 0.362516 -3.624318 42 N -0.799756 0.809447 -2.231514 43 S 0.159437 2.142333 -1.789336 44 C -0.759245 2.887471 -0.456994 45 C -0.018075 3.598449 0.492455 46 C -0.685321 4.219969 1.547366 47 C -2.079829 4.134013 1.677201 48 C -2.797698 3.432095 0.693109 49 C -2.151672 2.818110 -0.377884 50 C -2.795575 4.775421 2.834204 51 O 0.150838 3.032441 -2.956422 52 O 1.462546 1.724351 -1.268732 53 H -0.018873 -0.584907 -3.609018 54 H 0.020550 1.123032 -4.140293 55 H -1.526066 0.235022 -4.142176 56 H 1.068575 3.636096 0.429938 57 H -0.104776 4.756604 2.300283 58 H -3.883739 3.353243 0.775192 59 H -2.723540 2.283373 -1.134857 60 H -3.546005 4.094662 3.261207 61 H -3.330950 5.679509 2.509243 62 H -2.096147 5.064657 3.627492 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.005225 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.531471 Norm of Displacement of Cartesian Coordinates: 2.552579 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 8 -1981.8556545 -0.0013459 0.020482 0.642398 Step 8 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.134592E-02 | 0.200000E-04 | Ha | No | <-- DELOC | |F|max | 0.204819E-01 | 0.211671E-02 | au | No | <-- DELOC | |dR|max | 0.642398E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC cubic simple grid used for COSMO Warning: small cosmo segm dist 13 340 386 5.8687 -2.4839 -0.1747 0.1232 0.4573 Warning: small cosmo segm dist 18 440 418 4.8045 0.5943 7.1977 0.1175 0.5630 Warning: small cosmo segm dist 25 651 933 4.1637 -4.9966 -1.6047 0.0927 0.4421 Warning: small cosmo segm dist 40 933 651 4.2539 -5.0027 -1.6250 0.0927 0.5194 Total Energy Binding E Cnvgnce Time Iter Ef -1981.800259Ha -11.7863920Ha 1.40E-02 2281.2m 1 Ef -1981.893844Ha -11.8799771Ha 1.10E-02 2281.3m 2 Ef -1981.893643Ha -11.8797758Ha 8.09E-03 2281.3m 3 Ef -1981.894101Ha -11.8802339Ha 3.20E-03 2281.3m 4 Ef -1981.893590Ha -11.8797232Ha 1.16E-03 2281.4m 5 Ef -1981.893472Ha -11.8796048Ha 4.63E-04 2281.4m 6 Ef -1981.893428Ha -11.8795610Ha 1.38E-04 2281.5m 7 Ef -1981.893416Ha -11.8795488Ha 6.37E-05 2281.5m 8 Ef -1981.893412Ha -11.8795453Ha 3.00E-05 2281.5m 9 Ef -1981.893410Ha -11.8795436Ha 1.54E-05 2281.6m 10 Ef -1981.893408Ha -11.8795417Ha 5.98E-06 2281.6m 11 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.18365Ha -4.997eV Energy of Lowest Unoccupied Molecular Orbital: -0.14684Ha -3.996eV HOMO is orbital number 134 LUMO is orbital number 135 state eigenvalue occupation (au) (ev) 1 + 1 a -88.240281 -2401.141 2.000 2 + 2 a -18.798632 -511.537 2.000 3 + 3 a -18.792267 -511.364 2.000 4 + 4 a -18.769357 -510.740 2.000 5 + 5 a -18.765247 -510.629 2.000 6 + 6 a -14.087785 -383.348 2.000 7 + 7 a -14.067691 -382.802 2.000 8 + 8 a -14.027485 -381.707 2.000 9 + 9 a -10.034534 -273.054 2.000 10 + 10 a -9.968436 -271.255 2.000 11 + 11 a -9.924477 -270.059 2.000 12 + 12 a -9.923828 -270.041 2.000 13 + 13 a -9.915164 -269.805 2.000 14 + 14 a -9.914255 -269.781 2.000 15 + 15 a -9.906767 -269.577 2.000 16 + 16 a -9.905579 -269.545 2.000 17 + 17 a -9.903476 -269.487 2.000 18 + 18 a -9.900704 -269.412 2.000 19 + 19 a -9.899233 -269.372 2.000 20 + 20 a -9.895780 -269.278 2.000 21 + 21 a -9.895338 -269.266 2.000 22 + 22 a -9.894652 -269.247 2.000 23 + 23 a -9.894347 -269.239 2.000 24 + 24 a -9.894277 -269.237 2.000 25 + 25 a -9.894230 -269.236 2.000 26 + 26 a -9.891136 -269.152 2.000 27 + 27 a -9.883006 -268.930 2.000 28 + 28 a -9.882563 -268.918 2.000 29 + 29 a -9.882432 -268.915 2.000 30 + 30 a -9.882159 -268.907 2.000 31 + 31 a -9.881592 -268.892 2.000 32 + 32 a -9.881371 -268.886 2.000 33 + 33 a -9.881261 -268.883 2.000 34 + 34 a -9.880287 -268.856 2.000 35 + 35 a -9.880134 -268.852 2.000 36 + 36 a -9.879127 -268.825 2.000 37 + 37 a -9.876611 -268.756 2.000 38 + 38 a -7.842827 -213.414 2.000 39 + 39 a -5.863958 -159.566 2.000 40 + 40 a -5.862256 -159.520 2.000 41 + 41 a -5.861018 -159.486 2.000 42 + 42 a -1.045052 -28.437 2.000 43 + 43 a -1.032490 -28.095 2.000 44 + 44 a -0.984921 -26.801 2.000 45 + 45 a -0.957922 -26.066 2.000 46 + 46 a -0.934370 -25.426 2.000 47 + 47 a -0.820558 -22.329 2.000 48 + 48 a -0.802718 -21.843 2.000 49 + 49 a -0.801484 -21.810 2.000 50 + 50 a -0.787797 -21.437 2.000 51 + 51 a -0.775278 -21.096 2.000 52 + 52 a -0.757025 -20.600 2.000 53 + 53 a -0.730615 -19.881 2.000 54 + 54 a -0.714966 -19.455 2.000 55 + 55 a -0.692893 -18.855 2.000 56 + 56 a -0.689893 -18.773 2.000 57 + 57 a -0.688128 -18.725 2.000 58 + 58 a -0.678344 -18.459 2.000 59 + 59 a -0.676503 -18.409 2.000 60 + 60 a -0.674777 -18.362 2.000 61 + 61 a -0.670464 -18.244 2.000 62 + 62 a -0.659322 -17.941 2.000 63 + 63 a -0.630203 -17.149 2.000 64 + 64 a -0.587393 -15.984 2.000 65 + 65 a -0.576731 -15.694 2.000 66 + 66 a -0.566846 -15.425 2.000 67 + 67 a -0.565669 -15.393 2.000 68 + 68 a -0.558477 -15.197 2.000 69 + 69 a -0.550094 -14.969 2.000 70 + 70 a -0.544843 -14.826 2.000 71 + 71 a -0.536817 -14.608 2.000 72 + 72 a -0.536326 -14.594 2.000 73 + 73 a -0.515081 -14.016 2.000 74 + 74 a -0.511858 -13.928 2.000 75 + 75 a -0.495538 -13.484 2.000 76 + 76 a -0.485938 -13.223 2.000 77 + 77 a -0.477442 -12.992 2.000 78 + 78 a -0.471674 -12.835 2.000 79 + 79 a -0.465328 -12.662 2.000 80 + 80 a -0.450364 -12.255 2.000 81 + 81 a -0.442804 -12.049 2.000 82 + 82 a -0.436312 -11.873 2.000 83 + 83 a -0.433347 -11.792 2.000 84 + 84 a -0.431682 -11.747 2.000 85 + 85 a -0.427890 -11.643 2.000 86 + 86 a -0.423146 -11.514 2.000 87 + 87 a -0.419267 -11.409 2.000 88 + 88 a -0.413695 -11.257 2.000 89 + 89 a -0.409588 -11.145 2.000 90 + 90 a -0.402384 -10.949 2.000 91 + 91 a -0.401119 -10.915 2.000 92 + 92 a -0.399443 -10.869 2.000 93 + 93 a -0.396987 -10.803 2.000 94 + 94 a -0.391750 -10.660 2.000 95 + 95 a -0.388527 -10.572 2.000 96 + 96 a -0.383176 -10.427 2.000 97 + 97 a -0.382299 -10.403 2.000 98 + 98 a -0.380499 -10.354 2.000 99 + 99 a -0.380072 -10.342 2.000 100 + 100 a -0.375192 -10.210 2.000 101 + 101 a -0.373019 -10.150 2.000 102 + 102 a -0.367353 -9.996 2.000 103 + 103 a -0.359633 -9.786 2.000 104 + 104 a -0.349628 -9.514 2.000 105 + 105 a -0.345073 -9.390 2.000 106 + 106 a -0.341964 -9.305 2.000 107 + 107 a -0.340638 -9.269 2.000 108 + 108 a -0.332722 -9.054 2.000 109 + 109 a -0.331599 -9.023 2.000 110 + 110 a -0.329397 -8.963 2.000 111 + 111 a -0.325832 -8.866 2.000 112 + 112 a -0.322835 -8.785 2.000 113 + 113 a -0.314955 -8.570 2.000 114 + 114 a -0.314220 -8.550 2.000 115 + 115 a -0.310398 -8.446 2.000 116 + 116 a -0.306477 -8.340 2.000 117 + 117 a -0.302879 -8.242 2.000 118 + 118 a -0.300455 -8.176 2.000 119 + 119 a -0.298882 -8.133 2.000 120 + 120 a -0.296307 -8.063 2.000 121 + 121 a -0.292616 -7.962 2.000 122 + 122 a -0.280323 -7.628 2.000 123 + 123 a -0.275630 -7.500 2.000 124 + 124 a -0.260544 -7.090 2.000 125 + 125 a -0.250539 -6.818 2.000 126 + 126 a -0.245284 -6.675 2.000 127 + 127 a -0.242186 -6.590 2.000 128 + 128 a -0.236763 -6.443 2.000 129 + 129 a -0.233340 -6.350 2.000 130 + 130 a -0.231191 -6.291 2.000 131 + 131 a -0.227579 -6.193 2.000 132 + 132 a -0.225560 -6.138 2.000 133 + 133 a -0.215718 -5.870 2.000 134 + 134 a -0.183654 -4.997 2.000 135 + 135 a -0.146840 -3.996 0.000 136 + 136 a -0.077866 -2.119 0.000 137 + 137 a -0.072957 -1.985 0.000 138 + 138 a -0.065184 -1.774 0.000 139 + 139 a -0.054929 -1.495 0.000 140 + 140 a -0.053275 -1.450 0.000 141 + 141 a -0.046104 -1.255 0.000 142 + 142 a -0.041022 -1.116 0.000 143 + 143 a -0.029798 -0.811 0.000 144 + 144 a -0.005709 -0.155 0.000 145 + 145 a 0.006046 0.165 0.000 Orbital occupation is: 134 a ( 2) Total number electrons: 268.0 Optical excitations Iteration: 1, roots left: 2, convergence: 2.00E+00 at root: 1, time: 2281.7m Iteration: 2, roots left: 2, convergence: 2.30E-04 at root: 2, time: 2281.7m Iteration: 3, roots left: 1, convergence: 6.20E-05 at root: 2, time: 2281.7m Iteration: 4, roots left: 1, convergence: 1.44E-05 at root: 2, time: 2281.7m Iteration: 5, roots left: 0, convergence: 1.81E-06 at root: 2, time: 2281.8m TDDFT excitations singlet_alda Summary of 2 lowest TDDFT excitations: singlet_alda From To TD-ex[eV] KS-ex[eV] TD-ex[nm] KS-ex[nm] [Ha] f_osc 134 -> 135 1.02 1.00 1214. 1238. 0.037529 0.001011 133 -> 135 1.93 1.87 643. 662. 0.070869 0.008716 df binding energy -11.8420123Ha -322.23769eV -7431.123kcal/mol Energy components: Sum of atomic energies = -1970.0138667Ha Kinetic = -16.6488143Ha Electrostatic = -3.0065636Ha Exchange-correlation = 4.5557201Ha Spin polarization = 3.2201162Ha TDDFT excitation energy = 0.0375292Ha Total Energy Binding E Time Iter Ef -1981.855879Ha -11.8420123Ha 2281.9m 12 Df binding energy extrapolated to T=0K -11.8420123 Ha -322.23769 eV Diel. energy -0.033860 -0.033860 ============================================================================= DMol3/COSMO Results cosmo energy [Hartree atomic units] [eV] [kcal/mol] Total energy = -1981.855879 Total energy + OC corr. = -1981.855879 Dielectric (solvation) energy = -0.033860 -0.921 -21.25 Diel. energy + OC corr. = -0.033860 -0.921 -21.25 Surface area of cavity [au] = 1665.356 Total Volume of cavity [au] = 3702.975 Surface area of cavity [A**2] = 466.347281 Total Volume of cavity [A**3] = 548.724340 screening charge cosmo = 0.00000 corrected total = 0.00000 ============================================================================= Calculating forces for TDDFT excitation with energy 0.037529 Ha Using finite displacements Atom Coordinate Displ. (a0) Energy (Ha) 1 1 -0.010000 -1981.8558574 1 1 0.010000 -1981.8558533 1 2 -0.010000 -1981.8558482 1 2 0.010000 -1981.8558573 1 3 -0.010000 -1981.8558619 1 3 0.010000 -1981.8558536 2 1 -0.010000 -1981.8558406 2 1 0.010000 -1981.8558710 2 2 -0.010000 -1981.8558559 2 2 0.010000 -1981.8558449 2 3 -0.010000 -1981.8558458 2 3 0.010000 -1981.8558703 3 1 -0.010000 -1981.8558710 3 1 0.010000 -1981.8558388 3 2 -0.010000 -1981.8558533 3 2 0.010000 -1981.8558516 3 3 -0.010000 -1981.8558632 3 3 0.010000 -1981.8558571 4 1 -0.010000 -1981.8558951 4 1 0.010000 -1981.8558223 4 2 -0.010000 -1981.8558492 4 2 0.010000 -1981.8558555 4 3 -0.010000 -1981.8558766 4 3 0.010000 -1981.8558399 5 1 -0.010000 -1981.8559023 5 1 0.010000 -1981.8558092 5 2 -0.010000 -1981.8558682 5 2 0.010000 -1981.8558348 5 3 -0.010000 -1981.8558786 5 3 0.010000 -1981.8558291 6 1 -0.010000 -1981.8558480 6 1 0.010000 -1981.8558615 6 2 -0.010000 -1981.8558311 6 2 0.010000 -1981.8558725 6 3 -0.010000 -1981.8558371 6 3 0.010000 -1981.8558817 7 1 -0.010000 -1981.8558830 7 1 0.010000 -1981.8558385 7 2 -0.010000 -1981.8559689 7 2 0.010000 -1981.8557324 7 3 -0.010000 -1981.8557906 7 3 0.010000 -1981.8559171 8 1 -0.010000 -1981.8557530 8 1 0.010000 -1981.8559770 8 2 -0.010000 -1981.8556320 8 2 0.010000 -1981.8560393 8 3 -0.010000 -1981.8561029 8 3 0.010000 -1981.8556178 9 1 -0.010000 -1981.8559273 9 1 0.010000 -1981.8558161 9 2 -0.010000 -1981.8558771 9 2 0.010000 -1981.8558164 9 3 -0.010000 -1981.8558359 9 3 0.010000 -1981.8559140 10 1 -0.010000 -1981.8558403 10 1 0.010000 -1981.8559040 10 2 -0.010000 -1981.8558895 10 2 0.010000 -1981.8558248 10 3 -0.010000 -1981.8557772 10 3 0.010000 -1981.8559552 11 1 -0.010000 -1981.8558950 11 1 0.010000 -1981.8558270 11 2 -0.010000 -1981.8559134 11 2 0.010000 -1981.8558259 11 3 -0.010000 -1981.8557805 11 3 0.010000 -1981.8559630 12 1 -0.010000 -1981.8559070 12 1 0.010000 -1981.8557935 12 2 -0.010000 -1981.8558687 12 2 0.010000 -1981.8558661 12 3 -0.010000 -1981.8559495 12 3 0.010000 -1981.8557912 13 1 -0.010000 -1981.8556963 13 1 0.010000 -1981.8560032 13 2 -0.010000 -1981.8558010 13 2 0.010000 -1981.8559049 13 3 -0.010000 -1981.8558537 13 3 0.010000 -1981.8558750 14 1 -0.010000 -1981.8558552 14 1 0.010000 -1981.8558450 14 2 -0.010000 -1981.8558923 14 2 0.010000 -1981.8558108 14 3 -0.010000 -1981.8558649 14 3 0.010000 -1981.8558656 15 1 -0.010000 -1981.8559698 15 1 0.010000 -1981.8557400 15 2 -0.010000 -1981.8558361 15 2 0.010000 -1981.8558787 15 3 -0.010000 -1981.8558442 15 3 0.010000 -1981.8558662 16 1 -0.010000 -1981.8558449 16 1 0.010000 -1981.8558575 16 2 -0.010000 -1981.8558303 16 2 0.010000 -1981.8558685 16 3 -0.010000 -1981.8558534 16 3 0.010000 -1981.8558743 17 1 -0.010000 -1981.8558588 17 1 0.010000 -1981.8558379 17 2 -0.010000 -1981.8558619 17 2 0.010000 -1981.8558319 17 3 -0.010000 -1981.8558606 17 3 0.010000 -1981.8558691 18 1 -0.010000 -1981.8558287 18 1 0.010000 -1981.8558766 18 2 -0.010000 -1981.8558427 18 2 0.010000 -1981.8558532 18 3 -0.010000 -1981.8558775 18 3 0.010000 -1981.8558530 19 1 -0.010000 -1981.8558641 19 1 0.010000 -1981.8558348 19 2 -0.010000 -1981.8558917 19 2 0.010000 -1981.8558099 19 3 -0.010000 -1981.8558476 19 3 0.010000 -1981.8558804 20 1 -0.010000 -1981.8558317 20 1 0.010000 -1981.8558642 20 2 -0.010000 -1981.8557916 20 2 0.010000 -1981.8559040 20 3 -0.010000 -1981.8558286 20 3 0.010000 -1981.8559003 21 1 -0.010000 -1981.8558113 21 1 0.010000 -1981.8558955 21 2 -0.010000 -1981.8558704 21 2 0.010000 -1981.8558402 21 3 -0.010000 -1981.8558236 21 3 0.010000 -1981.8558869 22 1 -0.010000 -1981.8558647 22 1 0.010000 -1981.8558390 22 2 -0.010000 -1981.8558283 22 2 0.010000 -1981.8558854 22 3 -0.010000 -1981.8558470 22 3 0.010000 -1981.8558576 23 1 -0.010000 -1981.8558312 23 1 0.010000 -1981.8558715 23 2 -0.010000 -1981.8558577 23 2 0.010000 -1981.8558555 23 3 -0.010000 -1981.8558507 23 3 0.010000 -1981.8558615 24 1 -0.010000 -1981.8558947 24 1 0.010000 -1981.8558138 24 2 -0.010000 -1981.8558510 24 2 0.010000 -1981.8558600 24 3 -0.010000 -1981.8558901 24 3 0.010000 -1981.8558192 25 1 -0.010000 -1981.8558199 25 1 0.010000 -1981.8558842 25 2 -0.010000 -1981.8558941 25 2 0.010000 -1981.8558226 25 3 -0.010000 -1981.8558569 25 3 0.010000 -1981.8558496 26 1 -0.010000 -1981.8558699 26 1 0.010000 -1981.8558710 26 2 -0.010000 -1981.8558779 26 2 0.010000 -1981.8558758 26 3 -0.010000 -1981.8558704 26 3 0.010000 -1981.8558701 27 1 -0.010000 -1981.8558722 27 1 0.010000 -1981.8558822 27 2 -0.010000 -1981.8558679 27 2 0.010000 -1981.8558659 27 3 -0.010000 -1981.8558737 27 3 0.010000 -1981.8558719 28 1 -0.010000 -1981.8558665 28 1 0.010000 -1981.8558717 28 2 -0.010000 -1981.8558727 28 2 0.010000 -1981.8558680 28 3 -0.010000 -1981.8558770 28 3 0.010000 -1981.8558772 29 1 -0.010000 -1981.8558816 29 1 0.010000 -1981.8558729 29 2 -0.010000 -1981.8558610 29 2 0.010000 -1981.8558733 29 3 -0.010000 -1981.8558703 29 3 0.010000 -1981.8558762 30 1 -0.010000 -1981.8558650 30 1 0.010000 -1981.8558740 30 2 -0.010000 -1981.8558765 30 2 0.010000 -1981.8558649 30 3 -0.010000 -1981.8558747 30 3 0.010000 -1981.8558799 31 1 -0.010000 -1981.8558835 31 1 0.010000 -1981.8558534 31 2 -0.010000 -1981.8558776 31 2 0.010000 -1981.8558723 31 3 -0.010000 -1981.8558680 31 3 0.010000 -1981.8558783 32 1 -0.010000 -1981.8558667 32 1 0.010000 -1981.8558653 32 2 -0.010000 -1981.8558566 32 2 0.010000 -1981.8558828 32 3 -0.010000 -1981.8558684 32 3 0.010000 -1981.8558846 33 1 -0.010000 -1981.8558731 33 1 0.010000 -1981.8558812 33 2 -0.010000 -1981.8558485 33 2 0.010000 -1981.8558790 33 3 -0.010000 -1981.8558705 33 3 0.010000 -1981.8558808 34 1 -0.010000 -1981.8558620 34 1 0.010000 -1981.8558744 34 2 -0.010000 -1981.8558631 34 2 0.010000 -1981.8558870 34 3 -0.010000 -1981.8558736 34 3 0.010000 -1981.8558729 35 1 -0.010000 -1981.8558551 35 1 0.010000 -1981.8558768 35 2 -0.010000 -1981.8558729 35 2 0.010000 -1981.8558712 35 3 -0.010000 -1981.8558782 35 3 0.010000 -1981.8558765 36 1 -0.010000 -1981.8558835 36 1 0.010000 -1981.8558686 36 2 -0.010000 -1981.8558719 36 2 0.010000 -1981.8558662 36 3 -0.010000 -1981.8558763 36 3 0.010000 -1981.8558617 37 1 -0.010000 -1981.8558688 37 1 0.010000 -1981.8558729 37 2 -0.010000 -1981.8558860 37 2 0.010000 -1981.8558681 37 3 -0.010000 -1981.8558723 37 3 0.010000 -1981.8558648 38 1 -0.010000 -1981.8558583 38 1 0.010000 -1981.8558756 38 2 -0.010000 -1981.8558865 38 2 0.010000 -1981.8558578 38 3 -0.010000 -1981.8558798 38 3 0.010000 -1981.8558749 39 1 -0.010000 -1981.8558704 39 1 0.010000 -1981.8558835 39 2 -0.010000 -1981.8558682 39 2 0.010000 -1981.8558712 39 3 -0.010000 -1981.8558636 39 3 0.010000 -1981.8558774 40 1 -0.010000 -1981.8558757 40 1 0.010000 -1981.8558662 40 2 -0.010000 -1981.8558765 40 2 0.010000 -1981.8558775 40 3 -0.010000 -1981.8558673 40 3 0.010000 -1981.8558694 41 1 -0.010000 -1981.8558320 41 1 0.010000 -1981.8558684 41 2 -0.010000 -1981.8558697 41 2 0.010000 -1981.8558290 41 3 -0.010000 -1981.8558728 41 3 0.010000 -1981.8558446 42 1 -0.010000 -1981.8558937 42 1 0.010000 -1981.8558507 42 2 -0.010000 -1981.8558854 42 2 0.010000 -1981.8558376 42 3 -0.010000 -1981.8559074 42 3 0.010000 -1981.8558054 43 1 -0.010000 -1981.8558217 43 1 0.010000 -1981.8558664 43 2 -0.010000 -1981.8558890 43 2 0.010000 -1981.8558130 43 3 -0.010000 -1981.8558065 43 3 0.010000 -1981.8558805 44 1 -0.010000 -1981.8558076 44 1 0.010000 -1981.8558914 44 2 -0.010000 -1981.8558477 44 2 0.010000 -1981.8558896 44 3 -0.010000 -1981.8558467 44 3 0.010000 -1981.8558703 45 1 -0.010000 -1981.8558730 45 1 0.010000 -1981.8558146 45 2 -0.010000 -1981.8558851 45 2 0.010000 -1981.8558474 45 3 -0.010000 -1981.8558625 45 3 0.010000 -1981.8558456 46 1 -0.010000 -1981.8558371 46 1 0.010000 -1981.8558581 46 2 -0.010000 -1981.8558631 46 2 0.010000 -1981.8558682 46 3 -0.010000 -1981.8558592 46 3 0.010000 -1981.8558443 47 1 -0.010000 -1981.8558552 47 1 0.010000 -1981.8558416 47 2 -0.010000 -1981.8558684 47 2 0.010000 -1981.8558630 47 3 -0.010000 -1981.8558575 47 3 0.010000 -1981.8558528 48 1 -0.010000 -1981.8558486 48 1 0.010000 -1981.8558389 48 2 -0.010000 -1981.8558729 48 2 0.010000 -1981.8558591 48 3 -0.010000 -1981.8558592 48 3 0.010000 -1981.8558487 49 1 -0.010000 -1981.8558883 49 1 0.010000 -1981.8558061 49 2 -0.010000 -1981.8558407 49 2 0.010000 -1981.8558913 49 3 -0.010000 -1981.8558395 49 3 0.010000 -1981.8558645 50 1 -0.010000 -1981.8558560 50 1 0.010000 -1981.8558510 50 2 -0.010000 -1981.8558557 50 2 0.010000 -1981.8558547 50 3 -0.010000 -1981.8558587 50 3 0.010000 -1981.8558505 51 1 -0.010000 -1981.8558994 51 1 0.010000 -1981.8558539 51 2 -0.010000 -1981.8558680 51 2 0.010000 -1981.8558646 51 3 -0.010000 -1981.8558590 51 3 0.010000 -1981.8558638 52 1 -0.010000 -1981.8558545 52 1 0.010000 -1981.8558571 52 2 -0.010000 -1981.8558446 52 2 0.010000 -1981.8559034 52 3 -0.010000 -1981.8558717 52 3 0.010000 -1981.8558754 53 1 -0.010000 -1981.8558752 53 1 0.010000 -1981.8558719 53 2 -0.010000 -1981.8558635 53 2 0.010000 -1981.8558698 53 3 -0.010000 -1981.8558824 53 3 0.010000 -1981.8558714 54 1 -0.010000 -1981.8558675 54 1 0.010000 -1981.8558758 54 2 -0.010000 -1981.8558687 54 2 0.010000 -1981.8558701 54 3 -0.010000 -1981.8558764 54 3 0.010000 -1981.8558669 55 1 -0.010000 -1981.8558641 55 1 0.010000 -1981.8558653 55 2 -0.010000 -1981.8558813 55 2 0.010000 -1981.8558727 55 3 -0.010000 -1981.8558708 55 3 0.010000 -1981.8558776 56 1 -0.010000 -1981.8558628 56 1 0.010000 -1981.8558599 56 2 -0.010000 -1981.8558802 56 2 0.010000 -1981.8558753 56 3 -0.010000 -1981.8558817 56 3 0.010000 -1981.8558727 57 1 -0.010000 -1981.8558765 57 1 0.010000 -1981.8558690 57 2 -0.010000 -1981.8558732 57 2 0.010000 -1981.8558762 57 3 -0.010000 -1981.8558703 57 3 0.010000 -1981.8558675 58 1 -0.010000 -1981.8558538 58 1 0.010000 -1981.8558702 58 2 -0.010000 -1981.8558760 58 2 0.010000 -1981.8558800 58 3 -0.010000 -1981.8558800 58 3 0.010000 -1981.8558744 59 1 -0.010000 -1981.8558672 59 1 0.010000 -1981.8558780 59 2 -0.010000 -1981.8558819 59 2 0.010000 -1981.8558673 59 3 -0.010000 -1981.8558654 59 3 0.010000 -1981.8558712 60 1 -0.010000 -1981.8558611 60 1 0.010000 -1981.8558774 60 2 -0.010000 -1981.8558651 60 2 0.010000 -1981.8558799 60 3 -0.010000 -1981.8558803 60 3 0.010000 -1981.8558716 61 1 -0.010000 -1981.8558748 61 1 0.010000 -1981.8558754 61 2 -0.010000 -1981.8558682 61 2 0.010000 -1981.8558661 61 3 -0.010000 -1981.8558730 61 3 0.010000 -1981.8558785 62 1 -0.010000 -1981.8558701 62 1 0.010000 -1981.8558743 62 2 -0.010000 -1981.8558763 62 2 0.010000 -1981.8558778 62 3 -0.010000 -1981.8558655 62 3 0.010000 -1981.8558718 ========================================= Done calculating TDDFT forces Excitation energy: 0.037529 Ha Ground state dissociation energy: -11.879542 Ha Total energy for optimization: -1981.855879 Ha df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df C -8.323577 -3.766006 -8.244957 0.000204 -0.000457 0.000414 df C -6.397169 -5.527275 -7.849393 -0.001520 0.000549 -0.001224 df C -4.563344 -5.105110 -5.992549 0.001613 0.000083 0.000305 df C -4.640858 -2.922290 -4.488023 0.003638 -0.000313 0.001833 df C -6.595518 -1.173758 -4.890498 0.004658 0.001670 0.002477 df C -8.416192 -1.583914 -6.761557 -0.000675 -0.002068 -0.002233 df C -2.744872 -2.381755 -2.485248 0.002224 0.011828 -0.006324 df C -2.516432 -4.291298 -0.590384 -0.011201 -0.020367 0.024252 df O -3.329222 -6.418737 -0.225757 0.005560 0.003032 -0.003908 df N -1.524614 -0.138413 -2.180901 -0.003185 0.003233 -0.008898 df O -0.552516 -3.320513 1.475759 0.003398 0.004375 -0.009124 df N 1.535309 -4.669954 1.405645 0.005677 0.000129 0.007911 df C 3.484861 -3.674487 2.643141 -0.015341 -0.005199 -0.001064 df C 3.556008 -1.075593 3.580700 0.000505 0.004076 -0.000036 df C 5.747221 -5.271987 2.772933 0.011490 -0.002134 -0.001099 df C 5.742589 0.386469 3.135655 -0.000632 -0.001909 -0.001045 df C 5.908387 2.834093 4.083202 0.001049 0.001498 -0.000422 df C 3.904460 3.824422 5.496457 -0.002394 -0.000525 0.001224 df C 1.720357 2.390724 5.913592 0.001467 0.004094 -0.001639 df C 1.509957 -0.036648 4.928646 -0.001623 -0.005618 -0.003583 df C 7.497077 -4.912699 4.752035 -0.004214 0.001510 -0.003164 df C 9.602205 -6.475275 4.947729 0.001283 -0.002857 -0.000528 df C 9.986843 -8.394774 3.172170 -0.002018 0.000110 -0.000543 df C 8.257323 -8.770245 1.209135 0.004044 -0.000451 0.003543 df C 6.137306 -7.228939 1.003079 -0.003219 0.003574 0.000366 df H -9.746126 -4.090301 -9.698455 -0.000053 0.000102 0.000016 df H -6.316702 -7.236089 -8.996808 -0.000500 0.000097 0.000092 df H -3.055191 -6.476365 -5.704948 -0.000258 0.000231 -0.000009 df H -6.684666 0.514132 -3.716332 0.000435 -0.000613 -0.000296 df H -9.919784 -0.201643 -7.047412 -0.000446 0.000580 -0.000261 df H 7.290718 -0.376326 2.008437 0.001505 0.000264 -0.000518 df H 7.592909 3.954364 3.702742 0.000068 -0.001307 -0.000810 df H 4.028339 5.730733 6.256966 -0.000406 -0.001527 -0.000516 df H 0.163083 3.153396 7.022218 -0.000622 -0.001198 0.000033 df H -0.188540 -1.136713 5.283487 -0.001081 0.000086 0.000081 df H 7.170864 -3.463602 6.175925 0.000744 0.000283 0.000729 df H 10.927479 -6.194710 6.496102 -0.000206 0.000895 0.000373 df H 11.648777 -9.594391 3.323514 -0.000862 0.001435 0.000245 df H 8.565293 -10.253828 -0.184195 -0.000656 -0.000147 -0.000691 df H 4.820172 -7.471712 -0.553900 0.000475 -0.000050 -0.000106 df C -1.164464 0.785064 -6.814670 -0.001818 0.002037 0.001409 df N -1.473660 1.585429 -4.151164 0.002149 0.002388 0.005100 df S 0.452588 4.051767 -3.324972 -0.002238 0.003799 -0.003702 df C -1.299673 5.428572 -0.809586 -0.004190 -0.002097 -0.001177 df C 0.024858 6.623138 1.141431 0.002923 0.001882 0.000846 df C -1.327341 7.812833 3.070124 -0.001049 -0.000255 0.000746 df C -3.978720 7.831423 3.083831 0.000676 0.000268 0.000236 df C -5.249515 6.652739 1.072730 0.000484 0.000693 0.000524 df C -3.936489 5.469022 -0.879715 0.004108 -0.002528 -0.001248 df C -5.444404 9.081137 5.174105 0.000252 0.000052 0.000408 df O 0.466402 5.783505 -5.490337 0.002276 0.000168 -0.000237 df O 2.894575 3.183202 -2.360422 -0.000130 -0.002940 -0.000184 df H -0.112481 -1.003130 -6.880597 0.000165 -0.000315 0.000547 df H -0.109502 2.245279 -7.825250 -0.000416 -0.000067 0.000476 df H -3.009365 0.545328 -7.716329 -0.000060 0.000430 -0.000335 df H 2.079125 6.576567 1.181374 0.000147 0.000246 0.000450 df H -0.295274 8.718164 4.609422 0.000373 -0.000149 0.000143 df H -7.312386 6.640916 1.047864 -0.000820 -0.000197 0.000278 df H -4.956361 4.583793 -2.432537 -0.000536 0.000732 -0.000288 df H -7.013246 7.875642 5.810192 -0.000815 -0.000738 0.000436 df H -6.279316 10.867698 4.513667 -0.000032 0.000105 -0.000275 df H -4.237563 9.508927 6.802886 -0.000209 -0.000076 -0.000315 Evaluating last optimization step: Predicted energy change = -0.005225 Ha Actual energy change = -0.000225 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 C -4.404647 -1.992884 -4.363043 2 C -3.385236 -2.924908 -4.153720 3 C -2.414818 -2.701508 -3.171120 4 C -2.455837 -1.546409 -2.374959 5 C -3.490198 -0.621126 -2.587940 6 C -4.453657 -0.838171 -3.578062 7 C -1.452524 -1.260370 -1.315137 8 C -1.331639 -2.270857 -0.312418 9 O -1.761748 -3.396649 -0.119465 10 N -0.806791 -0.073245 -1.154083 11 O -0.292379 -1.757140 0.780938 12 N 0.812451 -2.471233 0.743835 13 C 1.844109 -1.944455 1.398690 14 C 1.881759 -0.569179 1.894825 15 C 3.041298 -2.789815 1.467373 16 C 3.038847 0.204510 1.659317 17 C 3.126584 1.499737 2.160738 18 C 2.066151 2.023797 2.908600 19 C 0.910374 1.265117 3.129338 20 C 0.799035 -0.019393 2.608127 21 C 3.967282 -2.599688 2.514669 22 C 5.081268 -3.426568 2.618225 23 C 5.284810 -4.442323 1.678640 24 C 4.369587 -4.641014 0.639847 25 C 3.247722 -3.825390 0.530807 26 H -5.157428 -2.164494 -5.132202 27 H -3.342655 -3.829173 -4.760906 28 H -1.616737 -3.427145 -3.018929 29 H -3.537373 0.272067 -1.966598 30 H -5.249324 -0.106705 -3.729330 31 H 3.858082 -0.199143 1.062819 32 H 4.017994 2.092559 1.959407 33 H 2.131705 3.032573 3.311044 34 H 0.086300 1.668705 3.715998 35 H -0.099771 -0.601523 2.795901 36 H 3.794658 -1.832859 3.268159 37 H 5.782573 -3.278099 3.437589 38 H 6.164267 -5.077133 1.758728 39 H 4.532558 -5.426092 -0.097472 40 H 2.550725 -3.953860 -0.293111 41 C -0.616208 0.415438 -3.606168 42 N -0.779827 0.838973 -2.196702 43 S 0.239499 2.144103 -1.759500 44 C -0.687757 2.872677 -0.428414 45 C 0.013154 3.504814 0.604019 46 C -0.702399 4.134373 1.624640 47 C -2.105448 4.144211 1.631893 48 C -2.777924 3.520478 0.567664 49 C -2.083100 2.894082 -0.465525 50 C -2.881055 4.805531 2.738019 51 O 0.246809 3.060499 -2.905361 52 O 1.531743 1.684478 -1.249082 53 H -0.059522 -0.530834 -3.641055 54 H -0.057946 1.188150 -4.140944 55 H -1.592487 0.288575 -4.083305 56 H 1.100226 3.480169 0.625156 57 H -0.156252 4.613453 2.439201 58 H -3.869548 3.514221 0.554506 59 H -2.622793 2.425639 -1.287243 60 H -3.711250 4.167610 3.074621 61 H -3.322871 5.750938 2.388530 62 H -2.242422 5.031908 3.599932 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.004690 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.379268 Norm of Displacement of Cartesian Coordinates: 2.336091 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 9 -1981.8558791 -0.0002246 0.024252 0.455785 Step 9 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.224572E-03 | 0.200000E-04 | Ha | No | <-- DELOC | |F|max | 0.242523E-01 | 0.211671E-02 | au | No | <-- DELOC | |dR|max | 0.455785E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC cubic simple grid used for COSMO Warning, sas solver return 2.8665 3.4582 Warning: small cosmo segm dist 8 199 180 -0.5810 -5.7602 -3.8409 0.1776 0.6268 Warning: small cosmo segm dist 13 343 386 5.9118 -2.3354 -0.0635 0.1279 0.5245 Total Energy Binding E Cnvgnce Time Iter Ef -1981.839117Ha -11.8252498Ha 1.09E-02 2505.9m 1 Ef -1981.886634Ha -11.8727677Ha 8.78E-03 2505.9m 2 Ef -1981.886727Ha -11.8728602Ha 6.20E-03 2505.9m 3 Ef -1981.886983Ha -11.8731167Ha 2.84E-03 2506.0m 4 Ef -1981.886524Ha -11.8726569Ha 8.63E-04 2506.0m 5 Ef -1981.886420Ha -11.8725528Ha 3.43E-04 2506.0m 6 Ef -1981.886379Ha -11.8725126Ha 8.85E-05 2506.1m 7 Ef -1981.886373Ha -11.8725058Ha 4.82E-05 2506.1m 8 Ef -1981.886369Ha -11.8725018Ha 1.88E-05 2506.1m 9 Ef -1981.886367Ha -11.8725002Ha 7.84E-06 2506.2m 10 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17915Ha -4.875eV Energy of Lowest Unoccupied Molecular Orbital: -0.15366Ha -4.181eV HOMO is orbital number 134 LUMO is orbital number 135 state eigenvalue occupation (au) (ev) 1 + 1 a -88.241784 -2401.182 2.000 2 + 2 a -18.801438 -511.613 2.000 3 + 3 a -18.793586 -511.400 2.000 4 + 4 a -18.769234 -510.737 2.000 5 + 5 a -18.766823 -510.671 2.000 6 + 6 a -14.090047 -383.410 2.000 7 + 7 a -14.072753 -382.939 2.000 8 + 8 a -14.026861 -381.690 2.000 9 + 9 a -10.033632 -273.029 2.000 10 + 10 a -9.968777 -271.264 2.000 11 + 11 a -9.926679 -270.119 2.000 12 + 12 a -9.924708 -270.065 2.000 13 + 13 a -9.917000 -269.855 2.000 14 + 14 a -9.914124 -269.777 2.000 15 + 15 a -9.906813 -269.578 2.000 16 + 16 a -9.906028 -269.557 2.000 17 + 17 a -9.903116 -269.478 2.000 18 + 18 a -9.902477 -269.460 2.000 19 + 19 a -9.900248 -269.400 2.000 20 + 20 a -9.896982 -269.311 2.000 21 + 21 a -9.896468 -269.297 2.000 22 + 22 a -9.895550 -269.272 2.000 23 + 23 a -9.894638 -269.247 2.000 24 + 24 a 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53 a -0.730901 -19.889 2.000 54 + 54 a -0.717284 -19.518 2.000 55 + 55 a -0.692857 -18.854 2.000 56 + 56 a -0.689809 -18.771 2.000 57 + 57 a -0.688170 -18.726 2.000 58 + 58 a -0.679369 -18.487 2.000 59 + 59 a -0.677009 -18.422 2.000 60 + 60 a -0.675534 -18.382 2.000 61 + 61 a -0.669971 -18.231 2.000 62 + 62 a -0.660961 -17.986 2.000 63 + 63 a -0.632143 -17.201 2.000 64 + 64 a -0.587021 -15.974 2.000 65 + 65 a -0.576868 -15.697 2.000 66 + 66 a -0.567461 -15.441 2.000 67 + 67 a -0.566600 -15.418 2.000 68 + 68 a -0.559548 -15.226 2.000 69 + 69 a -0.550157 -14.971 2.000 70 + 70 a -0.544088 -14.805 2.000 71 + 71 a -0.536639 -14.603 2.000 72 + 72 a -0.535845 -14.581 2.000 73 + 73 a -0.515141 -14.018 2.000 74 + 74 a -0.512520 -13.946 2.000 75 + 75 a -0.497271 -13.531 2.000 76 + 76 a -0.487088 -13.254 2.000 77 + 77 a -0.477920 -13.005 2.000 78 + 78 a -0.472776 -12.865 2.000 79 + 79 a -0.465227 -12.659 2.000 80 + 80 a -0.452610 -12.316 2.000 81 + 81 a -0.444505 -12.096 2.000 82 + 82 a -0.436425 -11.876 2.000 83 + 83 a -0.433342 -11.792 2.000 84 + 84 a -0.431431 -11.740 2.000 85 + 85 a -0.428751 -11.667 2.000 86 + 86 a -0.423249 -11.517 2.000 87 + 87 a -0.420127 -11.432 2.000 88 + 88 a -0.414971 -11.292 2.000 89 + 89 a -0.409897 -11.154 2.000 90 + 90 a -0.402860 -10.962 2.000 91 + 91 a -0.401426 -10.923 2.000 92 + 92 a -0.398464 -10.843 2.000 93 + 93 a -0.397812 -10.825 2.000 94 + 94 a -0.392595 -10.683 2.000 95 + 95 a -0.388734 -10.578 2.000 96 + 96 a -0.383691 -10.441 2.000 97 + 97 a -0.382779 -10.416 2.000 98 + 98 a -0.380834 -10.363 2.000 99 + 99 a -0.380397 -10.351 2.000 100 + 100 a -0.375261 -10.211 2.000 101 + 101 a -0.372728 -10.142 2.000 102 + 102 a -0.369919 -10.066 2.000 103 + 103 a -0.361224 -9.829 2.000 104 + 104 a -0.350428 -9.536 2.000 105 + 105 a -0.345205 -9.394 2.000 106 + 106 a -0.342035 -9.307 2.000 107 + 107 a -0.341267 -9.286 2.000 108 + 108 a -0.333098 -9.064 2.000 109 + 109 a -0.331444 -9.019 2.000 110 + 110 a -0.330060 -8.981 2.000 111 + 111 a -0.326299 -8.879 2.000 112 + 112 a -0.323006 -8.789 2.000 113 + 113 a -0.315645 -8.589 2.000 114 + 114 a -0.314504 -8.558 2.000 115 + 115 a -0.310223 -8.442 2.000 116 + 116 a -0.305982 -8.326 2.000 117 + 117 a -0.304663 -8.290 2.000 118 + 118 a -0.299270 -8.144 2.000 119 + 119 a -0.298957 -8.135 2.000 120 + 120 a -0.298224 -8.115 2.000 121 + 121 a -0.292767 -7.967 2.000 122 + 122 a -0.282347 -7.683 2.000 123 + 123 a -0.277947 -7.563 2.000 124 + 124 a -0.259751 -7.068 2.000 125 + 125 a -0.251662 -6.848 2.000 126 + 126 a -0.245054 -6.668 2.000 127 + 127 a -0.243420 -6.624 2.000 128 + 128 a -0.238184 -6.481 2.000 129 + 129 a -0.233608 -6.357 2.000 130 + 130 a -0.232747 -6.333 2.000 131 + 131 a -0.228178 -6.209 2.000 132 + 132 a -0.226299 -6.158 2.000 133 + 133 a -0.213813 -5.818 2.000 134 + 134 a -0.179152 -4.875 2.000 135 + 135 a -0.153658 -4.181 0.000 136 + 136 a -0.077345 -2.105 0.000 137 + 137 a -0.073258 -1.993 0.000 138 + 138 a -0.064196 -1.747 0.000 139 + 139 a -0.055107 -1.500 0.000 140 + 140 a -0.053872 -1.466 0.000 141 + 141 a -0.046290 -1.260 0.000 142 + 142 a -0.040968 -1.115 0.000 143 + 143 a -0.029397 -0.800 0.000 144 + 144 a -0.012242 -0.333 0.000 145 + 145 a 0.003593 0.098 0.000 Orbital occupation is: 134 a ( 2) Total number electrons: 268.0 Optical excitations Iteration: 1, roots left: 2, convergence: 2.00E+00 at root: 1, time: 2506.3m Iteration: 2, roots left: 2, convergence: 1.63E-04 at root: 2, time: 2506.3m Iteration: 3, roots left: 1, convergence: 3.00E-05 at root: 2, time: 2506.3m Iteration: 4, roots left: 0, convergence: 8.11E-06 at root: 2, time: 2506.3m TDDFT excitations singlet_alda Summary of 2 lowest TDDFT excitations: singlet_alda From To TD-ex[eV] KS-ex[eV] TD-ex[nm] KS-ex[nm] [Ha] f_osc 134 -> 135 0.71 0.69 1759. 1787. 0.025909 0.000018 133 -> 135 1.68 1.64 740. 757. 0.061587 0.002220 df binding energy -11.8465907Ha -322.36227eV -7433.996kcal/mol Energy components: Sum of atomic energies = -1970.0138667Ha Kinetic = -16.7975338Ha Electrostatic = -2.8470320Ha Exchange-correlation = 4.5519494Ha Spin polarization = 3.2201162Ha TDDFT excitation energy = 0.0259095Ha Total Energy Binding E Time Iter Ef -1981.860457Ha -11.8465907Ha 2506.4m 11 Df binding energy extrapolated to T=0K -11.8465906 Ha -322.36227 eV Diel. energy -0.034658 -0.034658 ============================================================================= DMol3/COSMO Results cosmo energy [Hartree atomic units] [eV] [kcal/mol] Total energy = -1981.860457 Total energy + OC corr. = -1981.860457 Dielectric (solvation) energy = -0.034658 -0.943 -21.75 Diel. energy + OC corr. = -0.034658 -0.943 -21.75 Surface area of cavity [au] = 1681.531 Total Volume of cavity [au] = 3730.569 Surface area of cavity [A**2] = 470.876662 Total Volume of cavity [A**3] = 552.813219 screening charge cosmo = 0.00000 corrected total = 0.00000 ============================================================================= Calculating forces for TDDFT excitation with energy 0.025909 Ha Using finite displacements Atom Coordinate Displ. (a0) Energy (Ha) 1 1 -0.010000 -1981.8604257 1 1 0.010000 -1981.8604349 1 2 -0.010000 -1981.8604321 1 2 0.010000 -1981.8604282 1 3 -0.010000 -1981.8604306 1 3 0.010000 -1981.8604342 2 1 -0.010000 -1981.8604269 2 1 0.010000 -1981.8604355 2 2 -0.010000 -1981.8604328 2 2 0.010000 -1981.8604224 2 3 -0.010000 -1981.8604326 2 3 0.010000 -1981.8604349 3 1 -0.010000 -1981.8604324 3 1 0.010000 -1981.8604228 3 2 -0.010000 -1981.8604200 3 2 0.010000 -1981.8604368 3 3 -0.010000 -1981.8604256 3 3 0.010000 -1981.8604447 4 1 -0.010000 -1981.8604716 4 1 0.010000 -1981.8603914 4 2 -0.010000 -1981.8604678 4 2 0.010000 -1981.8603889 4 3 -0.010000 -1981.8604731 4 3 0.010000 -1981.8603964 5 1 -0.010000 -1981.8604395 5 1 0.010000 -1981.8604222 5 2 -0.010000 -1981.8604338 5 2 0.010000 -1981.8604227 5 3 -0.010000 -1981.8604145 5 3 0.010000 -1981.8604499 6 1 -0.010000 -1981.8604167 6 1 0.010000 -1981.8604428 6 2 -0.010000 -1981.8604287 6 2 0.010000 -1981.8604277 6 3 -0.010000 -1981.8604320 6 3 0.010000 -1981.8604348 7 1 -0.010000 -1981.8604746 7 1 0.010000 -1981.8604071 7 2 -0.010000 -1981.8603136 7 2 0.010000 -1981.8605402 7 3 -0.010000 -1981.8604537 7 3 0.010000 -1981.8604097 8 1 -0.010000 -1981.8604845 8 1 0.010000 -1981.8604085 8 2 -0.010000 -1981.8604470 8 2 0.010000 -1981.8603816 8 3 -0.010000 -1981.8604321 8 3 0.010000 -1981.8604387 9 1 -0.010000 -1981.8604124 9 1 0.010000 -1981.8604819 9 2 -0.010000 -1981.8603798 9 2 0.010000 -1981.8604682 9 3 -0.010000 -1981.8604424 9 3 0.010000 -1981.8604560 10 1 -0.010000 -1981.8604364 10 1 0.010000 -1981.8604552 10 2 -0.010000 -1981.8605028 10 2 0.010000 -1981.8603631 10 3 -0.010000 -1981.8604280 10 3 0.010000 -1981.8604548 11 1 -0.010000 -1981.8604871 11 1 0.010000 -1981.8603784 11 2 -0.010000 -1981.8604387 11 2 0.010000 -1981.8604513 11 3 -0.010000 -1981.8604266 11 3 0.010000 -1981.8604681 12 1 -0.010000 -1981.8603627 12 1 0.010000 -1981.8604844 12 2 -0.010000 -1981.8604533 12 2 0.010000 -1981.8604351 12 3 -0.010000 -1981.8604510 12 3 0.010000 -1981.8604404 13 1 -0.010000 -1981.8603783 13 1 0.010000 -1981.8604702 13 2 -0.010000 -1981.8604311 13 2 0.010000 -1981.8604269 13 3 -0.010000 -1981.8604422 13 3 0.010000 -1981.8604386 14 1 -0.010000 -1981.8604221 14 1 0.010000 -1981.8604329 14 2 -0.010000 -1981.8604224 14 2 0.010000 -1981.8604338 14 3 -0.010000 -1981.8604333 14 3 0.010000 -1981.8604500 15 1 -0.010000 -1981.8604613 15 1 0.010000 -1981.8604063 15 2 -0.010000 -1981.8604321 15 2 0.010000 -1981.8604398 15 3 -0.010000 -1981.8604358 15 3 0.010000 -1981.8604293 16 1 -0.010000 -1981.8604446 16 1 0.010000 -1981.8604104 16 2 -0.010000 -1981.8604427 16 2 0.010000 -1981.8604096 16 3 -0.010000 -1981.8604364 16 3 0.010000 -1981.8604419 17 1 -0.010000 -1981.8604455 17 1 0.010000 -1981.8604062 17 2 -0.010000 -1981.8604224 17 2 0.010000 -1981.8604286 17 3 -0.010000 -1981.8604352 17 3 0.010000 -1981.8604477 18 1 -0.010000 -1981.8604293 18 1 0.010000 -1981.8604288 18 2 -0.010000 -1981.8604233 18 2 0.010000 -1981.8604258 18 3 -0.010000 -1981.8604371 18 3 0.010000 -1981.8604428 19 1 -0.010000 -1981.8604177 19 1 0.010000 -1981.8604330 19 2 -0.010000 -1981.8604152 19 2 0.010000 -1981.8604372 19 3 -0.010000 -1981.8604375 19 3 0.010000 -1981.8604385 20 1 -0.010000 -1981.8604053 20 1 0.010000 -1981.8604427 20 2 -0.010000 -1981.8604209 20 2 0.010000 -1981.8604291 20 3 -0.010000 -1981.8604506 20 3 0.010000 -1981.8604304 21 1 -0.010000 -1981.8604352 21 1 0.010000 -1981.8604257 21 2 -0.010000 -1981.8604385 21 2 0.010000 -1981.8604247 21 3 -0.010000 -1981.8604400 21 3 0.010000 -1981.8604189 22 1 -0.010000 -1981.8604368 22 1 0.010000 -1981.8604194 22 2 -0.010000 -1981.8604340 22 2 0.010000 -1981.8604318 22 3 -0.010000 -1981.8604475 22 3 0.010000 -1981.8604065 23 1 -0.010000 -1981.8604299 23 1 0.010000 -1981.8604258 23 2 -0.010000 -1981.8604333 23 2 0.010000 -1981.8604301 23 3 -0.010000 -1981.8604234 23 3 0.010000 -1981.8604381 24 1 -0.010000 -1981.8604266 24 1 0.010000 -1981.8604371 24 2 -0.010000 -1981.8604303 24 2 0.010000 -1981.8604335 24 3 -0.010000 -1981.8604276 24 3 0.010000 -1981.8604335 25 1 -0.010000 -1981.8604172 25 1 0.010000 -1981.8604462 25 2 -0.010000 -1981.8604505 25 2 0.010000 -1981.8604223 25 3 -0.010000 -1981.8604108 25 3 0.010000 -1981.8604467 26 1 -0.010000 -1981.8604454 26 1 0.010000 -1981.8604449 26 2 -0.010000 -1981.8604525 26 2 0.010000 -1981.8604528 26 3 -0.010000 -1981.8604470 26 3 0.010000 -1981.8604463 27 1 -0.010000 -1981.8604506 27 1 0.010000 -1981.8604559 27 2 -0.010000 -1981.8604391 27 2 0.010000 -1981.8604472 27 3 -0.010000 -1981.8604464 27 3 0.010000 -1981.8604497 28 1 -0.010000 -1981.8604381 28 1 0.010000 -1981.8604504 28 2 -0.010000 -1981.8604529 28 2 0.010000 -1981.8604383 28 3 -0.010000 -1981.8604547 28 3 0.010000 -1981.8604514 29 1 -0.010000 -1981.8604541 29 1 0.010000 -1981.8604513 29 2 -0.010000 -1981.8604436 29 2 0.010000 -1981.8604428 29 3 -0.010000 -1981.8604485 29 3 0.010000 -1981.8604458 30 1 -0.010000 -1981.8604433 30 1 0.010000 -1981.8604454 30 2 -0.010000 -1981.8604438 30 2 0.010000 -1981.8604488 30 3 -0.010000 -1981.8604512 30 3 0.010000 -1981.8604552 31 1 -0.010000 -1981.8604474 31 1 0.010000 -1981.8604411 31 2 -0.010000 -1981.8604587 31 2 0.010000 -1981.8604429 31 3 -0.010000 -1981.8604480 31 3 0.010000 -1981.8604493 32 1 -0.010000 -1981.8604413 32 1 0.010000 -1981.8604433 32 2 -0.010000 -1981.8604412 32 2 0.010000 -1981.8604545 32 3 -0.010000 -1981.8604469 32 3 0.010000 -1981.8604589 33 1 -0.010000 -1981.8604528 33 1 0.010000 -1981.8604528 33 2 -0.010000 -1981.8604377 33 2 0.010000 -1981.8604423 33 3 -0.010000 -1981.8604466 33 3 0.010000 -1981.8604557 34 1 -0.010000 -1981.8604388 34 1 0.010000 -1981.8604493 34 2 -0.010000 -1981.8604461 34 2 0.010000 -1981.8604559 34 3 -0.010000 -1981.8604448 34 3 0.010000 -1981.8604528 35 1 -0.010000 -1981.8604400 35 1 0.010000 -1981.8604421 35 2 -0.010000 -1981.8604564 35 2 0.010000 -1981.8604397 35 3 -0.010000 -1981.8604525 35 3 0.010000 -1981.8604536 36 1 -0.010000 -1981.8604586 36 1 0.010000 -1981.8604467 36 2 -0.010000 -1981.8604407 36 2 0.010000 -1981.8604508 36 3 -0.010000 -1981.8604476 36 3 0.010000 -1981.8604422 37 1 -0.010000 -1981.8604390 37 1 0.010000 -1981.8604550 37 2 -0.010000 -1981.8604589 37 2 0.010000 -1981.8604464 37 3 -0.010000 -1981.8604423 37 3 0.010000 -1981.8604435 38 1 -0.010000 -1981.8604364 38 1 0.010000 -1981.8604501 38 2 -0.010000 -1981.8604555 38 2 0.010000 -1981.8604390 38 3 -0.010000 -1981.8604556 38 3 0.010000 -1981.8604502 39 1 -0.010000 -1981.8604464 39 1 0.010000 -1981.8604590 39 2 -0.010000 -1981.8604467 39 2 0.010000 -1981.8604446 39 3 -0.010000 -1981.8604448 39 3 0.010000 -1981.8604465 40 1 -0.010000 -1981.8604512 40 1 0.010000 -1981.8604431 40 2 -0.010000 -1981.8604463 40 2 0.010000 -1981.8604614 40 3 -0.010000 -1981.8604451 40 3 0.010000 -1981.8604436 41 1 -0.010000 -1981.8604018 41 1 0.010000 -1981.8604531 41 2 -0.010000 -1981.8604313 41 2 0.010000 -1981.8604226 41 3 -0.010000 -1981.8604504 41 3 0.010000 -1981.8604162 42 1 -0.010000 -1981.8604704 42 1 0.010000 -1981.8604248 42 2 -0.010000 -1981.8604562 42 2 0.010000 -1981.8604164 42 3 -0.010000 -1981.8604549 42 3 0.010000 -1981.8604097 43 1 -0.010000 -1981.8603959 43 1 0.010000 -1981.8604443 43 2 -0.010000 -1981.8604182 43 2 0.010000 -1981.8604394 43 3 -0.010000 -1981.8603901 43 3 0.010000 -1981.8604522 44 1 -0.010000 -1981.8604076 44 1 0.010000 -1981.8604413 44 2 -0.010000 -1981.8604399 44 2 0.010000 -1981.8604480 44 3 -0.010000 -1981.8604279 44 3 0.010000 -1981.8604383 45 1 -0.010000 -1981.8604242 45 1 0.010000 -1981.8604133 45 2 -0.010000 -1981.8604610 45 2 0.010000 -1981.8604223 45 3 -0.010000 -1981.8604236 45 3 0.010000 -1981.8604342 46 1 -0.010000 -1981.8604203 46 1 0.010000 -1981.8604204 46 2 -0.010000 -1981.8604303 46 2 0.010000 -1981.8604473 46 3 -0.010000 -1981.8604317 46 3 0.010000 -1981.8604217 47 1 -0.010000 -1981.8604206 47 1 0.010000 -1981.8604272 47 2 -0.010000 -1981.8604378 47 2 0.010000 -1981.8604452 47 3 -0.010000 -1981.8604301 47 3 0.010000 -1981.8604277 48 1 -0.010000 -1981.8604216 48 1 0.010000 -1981.8604171 48 2 -0.010000 -1981.8604392 48 2 0.010000 -1981.8604403 48 3 -0.010000 -1981.8604341 48 3 0.010000 -1981.8604246 49 1 -0.010000 -1981.8604424 49 1 0.010000 -1981.8604039 49 2 -0.010000 -1981.8604334 49 2 0.010000 -1981.8604491 49 3 -0.010000 -1981.8604220 49 3 0.010000 -1981.8604321 50 1 -0.010000 -1981.8604305 50 1 0.010000 -1981.8604223 50 2 -0.010000 -1981.8604261 50 2 0.010000 -1981.8604302 50 3 -0.010000 -1981.8604307 50 3 0.010000 -1981.8604289 51 1 -0.010000 -1981.8604700 51 1 0.010000 -1981.8604341 51 2 -0.010000 -1981.8604644 51 2 0.010000 -1981.8604191 51 3 -0.010000 -1981.8604493 51 3 0.010000 -1981.8604258 52 1 -0.010000 -1981.8604338 52 1 0.010000 -1981.8604270 52 2 -0.010000 -1981.8604351 52 2 0.010000 -1981.8604656 52 3 -0.010000 -1981.8604527 52 3 0.010000 -1981.8604462 53 1 -0.010000 -1981.8604465 53 1 0.010000 -1981.8604496 53 2 -0.010000 -1981.8604320 53 2 0.010000 -1981.8604544 53 3 -0.010000 -1981.8604539 53 3 0.010000 -1981.8604506 54 1 -0.010000 -1981.8604475 54 1 0.010000 -1981.8604513 54 2 -0.010000 -1981.8604392 54 2 0.010000 -1981.8604500 54 3 -0.010000 -1981.8604483 54 3 0.010000 -1981.8604479 55 1 -0.010000 -1981.8604346 55 1 0.010000 -1981.8604453 55 2 -0.010000 -1981.8604423 55 2 0.010000 -1981.8604617 55 3 -0.010000 -1981.8604471 55 3 0.010000 -1981.8604533 56 1 -0.010000 -1981.8604326 56 1 0.010000 -1981.8604406 56 2 -0.010000 -1981.8604560 56 2 0.010000 -1981.8604511 56 3 -0.010000 -1981.8604534 56 3 0.010000 -1981.8604521 57 1 -0.010000 -1981.8604506 57 1 0.010000 -1981.8604457 57 2 -0.010000 -1981.8604500 57 2 0.010000 -1981.8604509 57 3 -0.010000 -1981.8604471 57 3 0.010000 -1981.8604425 58 1 -0.010000 -1981.8604377 58 1 0.010000 -1981.8604357 58 2 -0.010000 -1981.8604525 58 2 0.010000 -1981.8604547 58 3 -0.010000 -1981.8604549 58 3 0.010000 -1981.8604522 59 1 -0.010000 -1981.8604471 59 1 0.010000 -1981.8604481 59 2 -0.010000 -1981.8604508 59 2 0.010000 -1981.8604484 59 3 -0.010000 -1981.8604439 59 3 0.010000 -1981.8604439 60 1 -0.010000 -1981.8604442 60 1 0.010000 -1981.8604460 60 2 -0.010000 -1981.8604468 60 2 0.010000 -1981.8604480 60 3 -0.010000 -1981.8604524 60 3 0.010000 -1981.8604507 61 1 -0.010000 -1981.8604503 61 1 0.010000 -1981.8604506 61 2 -0.010000 -1981.8604438 61 2 0.010000 -1981.8604419 61 3 -0.010000 -1981.8604507 61 3 0.010000 -1981.8604530 62 1 -0.010000 -1981.8604463 62 1 0.010000 -1981.8604481 62 2 -0.010000 -1981.8604531 62 2 0.010000 -1981.8604520 62 3 -0.010000 -1981.8604477 62 3 0.010000 -1981.8604431 ========================================= Done calculating TDDFT forces Excitation energy: 0.025909 Ha Ground state dissociation energy: -11.872500 Ha Total energy for optimization: -1981.860457 Ha df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df C -8.520129 -3.614142 -8.151290 -0.000462 0.000192 -0.000179 df C -6.563609 -5.373914 -7.921607 -0.000431 0.000517 -0.000111 df C -4.636483 -5.004220 -6.152531 0.000480 -0.000839 -0.000955 df C -4.627672 -2.871912 -4.573046 0.004005 0.003948 0.003834 df C -6.626162 -1.133090 -4.803253 0.000865 0.000558 -0.001770 df C -8.545103 -1.489255 -6.581219 -0.001304 0.000050 -0.000141 df C -2.600852 -2.420828 -2.665922 0.003375 -0.011332 0.002199 df C -2.350485 -4.278042 -0.815887 0.003797 0.003267 -0.000330 df O -3.262120 -6.368300 -0.377601 -0.003474 -0.004418 -0.000679 df N -1.319860 -0.190491 -2.394015 -0.000941 0.006983 -0.001341 df O -0.533945 -3.239307 1.405294 0.005434 -0.000628 -0.002077 df N 1.609483 -4.435440 1.336380 -0.006088 0.000909 0.000532 df C 3.518834 -3.457957 2.679379 -0.004591 0.000210 0.000183 df C 3.593207 -0.899050 3.718566 -0.000540 -0.000572 -0.000834 df C 5.715184 -5.117854 2.849976 0.002750 -0.000384 0.000324 df C 5.808166 0.552303 3.334123 0.001711 0.001653 -0.000278 df C 6.021020 2.955083 4.371634 0.001967 -0.000308 -0.000626 df C 4.037551 3.924879 5.825716 0.000023 -0.000127 -0.000286 df C 1.834061 2.500617 6.213545 -0.000763 -0.001101 -0.000049 df C 1.576737 0.123027 5.133865 -0.001870 -0.000411 0.001008 df C 7.424545 -4.878076 4.897600 0.000473 0.000691 0.001056 df C 9.467579 -6.512200 5.099554 0.000869 0.000113 0.002049 df C 9.840785 -8.389823 3.269940 0.000203 0.000162 -0.000733 df C 8.156361 -8.649363 1.240153 -0.000525 -0.000161 -0.000295 df C 6.107150 -7.029499 1.019493 -0.001449 0.001411 -0.001797 df H -10.019059 -3.898380 -9.534148 0.000025 -0.000013 0.000037 df H -6.533475 -7.041995 -9.132088 -0.000261 -0.000407 -0.000163 df H -3.108708 -6.374915 -5.996162 -0.000611 0.000728 0.000163 df H -6.670215 0.508285 -3.559315 0.000138 0.000039 0.000136 df H -10.074481 -0.115567 -6.727210 -0.000102 -0.000249 -0.000196 df H 7.335067 -0.193208 2.173197 0.000313 0.000789 -0.000066 df H 7.718448 4.068532 4.029883 -0.000098 -0.000664 -0.000597 df H 4.194287 5.807881 6.643265 0.000001 -0.000232 -0.000453 df H 0.291153 3.263338 7.341607 -0.000524 -0.000487 -0.000399 df H -0.142824 -0.958477 5.440163 -0.000109 0.000837 -0.000056 df H 7.095292 -3.468608 6.356546 0.000597 -0.000502 0.000272 df H 10.754269 -6.334577 6.692967 -0.000800 0.000628 -0.000062 df H 11.450471 -9.658723 3.434110 -0.000684 0.000825 0.000267 df H 8.460719 -10.104288 -0.180982 -0.000629 0.000104 -0.000085 df H 4.826786 -7.184244 -0.578957 0.000406 -0.000754 0.000076 df C -1.173170 0.627709 -7.046544 -0.002563 0.000436 0.001713 df N -1.437118 1.506747 -4.399072 0.002280 0.001989 0.002258 df S 0.362625 4.077459 -3.653700 -0.002419 -0.001058 -0.003108 df C -1.328232 5.349908 -1.039586 -0.001682 -0.000403 -0.000521 df C 0.045530 6.541834 0.872814 0.000541 0.001938 -0.000530 df C -1.243280 7.640152 2.895128 -0.000004 -0.000852 0.000498 df C -3.888364 7.560963 3.047079 -0.000327 -0.000372 0.000119 df C -5.220603 6.392338 1.069944 0.000225 -0.000058 0.000473 df C -3.967886 5.301168 -0.973218 0.001923 -0.000786 -0.000506 df C -5.274432 8.697999 5.252062 0.000412 -0.000205 0.000090 df O 0.146903 5.829244 -5.793308 0.001794 0.002261 0.001175 df O 2.908408 3.396999 -2.810167 0.000340 -0.001525 0.000324 df H -0.016893 -1.097510 -7.091836 -0.000154 -0.001120 0.000164 df H -0.251186 2.104360 -8.158619 -0.000190 -0.000540 0.000017 df H -3.031038 0.230373 -7.862806 -0.000537 -0.000970 -0.000309 df H 2.098994 6.562150 0.808121 -0.000404 0.000241 0.000066 df H -0.166463 8.542099 4.404176 0.000242 -0.000047 0.000230 df H -7.278797 6.308355 1.146156 0.000101 -0.000110 0.000138 df H -5.026245 4.399458 -2.488356 -0.000050 0.000123 0.000000 df H -6.763343 7.419857 5.930402 -0.000093 -0.000062 0.000086 df H -6.202973 10.475538 4.701255 -0.000016 0.000094 -0.000116 df H -3.994414 9.114600 6.828354 -0.000089 0.000056 0.000227 Evaluating last optimization step: Predicted energy change = -0.004690 Ha Actual energy change = -0.004578 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 C -4.508658 -1.912522 -4.313477 2 C -3.473312 -2.843753 -4.191934 3 C -2.453521 -2.648119 -3.255779 4 C -2.448859 -1.519750 -2.419952 5 C -3.506414 -0.599605 -2.541772 6 C -4.521874 -0.788080 -3.482631 7 C -1.376311 -1.281047 -1.410745 8 C -1.243823 -2.263842 -0.431749 9 O -1.726240 -3.369959 -0.199818 10 N -0.698440 -0.100803 -1.266858 11 O -0.282552 -1.714168 0.743650 12 N 0.851702 -2.347134 0.707182 13 C 1.862087 -1.829872 1.417866 14 C 1.901443 -0.475757 1.967780 15 C 3.024345 -2.708252 1.508142 16 C 3.073549 0.292266 1.764342 17 C 3.186187 1.563763 2.313369 18 C 2.136580 2.076957 3.082836 19 C 0.970543 1.323270 3.288066 20 C 0.834373 0.065103 2.716724 21 C 3.928900 -2.581367 2.591698 22 C 5.010027 -3.446108 2.698568 23 C 5.207519 -4.439703 1.730378 24 C 4.316161 -4.577046 0.656261 25 C 3.231764 -3.719851 0.539492 26 H -5.301858 -2.062934 -5.045254 27 H -3.457366 -3.726463 -4.832493 28 H -1.645057 -3.373460 -3.173032 29 H -3.529726 0.268973 -1.883509 30 H -5.331186 -0.061155 -3.559886 31 H 3.881550 -0.102241 1.150006 32 H 4.084427 2.152974 2.132522 33 H 2.219521 3.073398 3.515465 34 H 0.154071 1.726884 3.885011 35 H -0.075579 -0.507204 2.878810 36 H 3.754667 -1.835508 3.363739 37 H 5.690914 -3.352114 3.541766 38 H 6.059328 -5.111176 1.817253 39 H 4.477220 -5.346959 -0.095772 40 H 2.554225 -3.801738 -0.306371 41 C -0.620815 0.332169 -3.728871 42 N -0.760490 0.797336 -2.327888 43 S 0.191893 2.157698 -1.933455 44 C -0.702870 2.831049 -0.550125 45 C 0.024093 3.461790 0.461873 46 C -0.657915 4.042994 1.532036 47 C -2.057633 4.001089 1.612445 48 C -2.762624 3.382679 0.566190 49 C -2.099715 2.805257 -0.515005 50 C -2.791109 4.602783 2.779272 51 O 0.077738 3.084703 -3.065687 52 O 1.539063 1.797614 -1.487077 53 H -0.008939 -0.580778 -3.752838 54 H -0.132922 1.113580 -4.317355 55 H -1.603956 0.121908 -4.160818 56 H 1.110740 3.472540 0.427639 57 H -0.088088 4.520284 2.330589 58 H -3.851773 3.338238 0.606520 59 H -2.659774 2.328093 -1.316781 60 H -3.579007 3.926419 3.138233 61 H -3.282472 5.543416 2.487797 62 H -2.113753 4.823239 3.613409 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.002320 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.388866 Norm of Displacement of Cartesian Coordinates: 1.909306 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 10 -1981.8604574 -0.0045784 0.011332 0.402037 Step 10 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.457837E-02 | 0.200000E-04 | Ha | No | <-- DELOC | |F|max | 0.113324E-01 | 0.211671E-02 | au | No | <-- DELOC | |dR|max | 0.402037E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC cubic simple grid used for COSMO Warning: small cosmo segm dist 7 184 269 0.8775 -2.5422 -4.1344 0.0824 0.3522 Warning: small cosmo segm dist 10 269 184 0.8691 -2.5889 -4.2017 0.0824 0.3215 Warning: small cosmo segm dist 13 340 358 3.2985 -4.9340 6.0353 0.1230 0.5577 Total Energy Binding E Cnvgnce Time Iter Ef -1981.840042Ha -11.8261751Ha 1.08E-02 2877.9m 1 Ef -1981.885576Ha -11.8717092Ha 8.67E-03 2878.0m 2 Ef -1981.885572Ha -11.8717050Ha 6.50E-03 2878.1m 3 Ef -1981.886030Ha -11.8721628Ha 2.89E-03 2878.3m 4 Ef -1981.885520Ha -11.8716530Ha 9.90E-04 2878.4m 5 Ef -1981.885412Ha -11.8715455Ha 3.01E-04 2878.5m 6 Ef -1981.885388Ha -11.8715215Ha 1.17E-04 2878.7m 7 Ef -1981.885379Ha -11.8715118Ha 4.89E-05 2878.7m 8 Ef -1981.885377Ha -11.8715104Ha 2.08E-05 2878.8m 9 Ef -1981.885376Ha -11.8715096Ha 1.27E-05 2879.0m 10 Ef -1981.885375Ha -11.8715080Ha 5.71E-06 2879.0m 11 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17813Ha -4.847eV Energy of Lowest Unoccupied Molecular Orbital: -0.15451Ha -4.204eV HOMO is orbital number 134 LUMO is orbital number 135 state eigenvalue occupation (au) (ev) 1 + 1 a -88.240528 -2401.148 2.000 2 + 2 a -18.800665 -511.592 2.000 3 + 3 a -18.795449 -511.450 2.000 4 + 4 a -18.768163 -510.708 2.000 5 + 5 a -18.765773 -510.643 2.000 6 + 6 a -14.088828 -383.377 2.000 7 + 7 a -14.072829 -382.941 2.000 8 + 8 a -14.028430 -381.733 2.000 9 + 9 a -10.032818 -273.007 2.000 10 + 10 a -9.970109 -271.301 2.000 11 + 11 a -9.928435 -270.167 2.000 12 + 12 a -9.925099 -270.076 2.000 13 + 13 a -9.918313 -269.891 2.000 14 + 14 a -9.914644 -269.791 2.000 15 + 15 a -9.907132 -269.587 2.000 16 + 16 a -9.906362 -269.566 2.000 17 + 17 a -9.902783 -269.469 2.000 18 + 18 a -9.902681 -269.466 2.000 19 + 19 a -9.901010 -269.420 2.000 20 + 20 a -9.897144 -269.315 2.000 21 + 21 a -9.896366 -269.294 2.000 22 + 22 a -9.895588 -269.273 2.000 23 + 23 a -9.894967 -269.256 2.000 24 + 24 a -9.893957 -269.228 2.000 25 + 25 a -9.893818 -269.225 2.000 26 + 26 a -9.892969 -269.202 2.000 27 + 27 a -9.883063 -268.932 2.000 28 + 28 a -9.881828 -268.898 2.000 29 + 29 a -9.881676 -268.894 2.000 30 + 30 a -9.881588 -268.892 2.000 31 + 31 a -9.881235 -268.882 2.000 32 + 32 a -9.881076 -268.878 2.000 33 + 33 a -9.881061 -268.877 2.000 34 + 34 a -9.880469 -268.861 2.000 35 + 35 a -9.880361 -268.858 2.000 36 + 36 a -9.879931 -268.847 2.000 37 + 37 a -9.876647 -268.757 2.000 38 + 38 a -7.843100 -213.422 2.000 39 + 39 a -5.864178 -159.572 2.000 40 + 40 a -5.862505 -159.527 2.000 41 + 41 a -5.861368 -159.496 2.000 42 + 42 a -1.045372 -28.446 2.000 43 + 43 a -1.033567 -28.125 2.000 44 + 44 a -0.987303 -26.866 2.000 45 + 45 a -0.959621 -26.113 2.000 46 + 46 a -0.934052 -25.417 2.000 47 + 47 a -0.823479 -22.408 2.000 48 + 48 a -0.803047 -21.852 2.000 49 + 49 a -0.800049 -21.770 2.000 50 + 50 a -0.789719 -21.489 2.000 51 + 51 a -0.774762 -21.082 2.000 52 + 52 a -0.753679 -20.509 2.000 53 + 53 a -0.730951 -19.890 2.000 54 + 54 a -0.716555 -19.498 2.000 55 + 55 a -0.692955 -18.856 2.000 56 + 56 a -0.690160 -18.780 2.000 57 + 57 a -0.688632 -18.739 2.000 58 + 58 a -0.680111 -18.507 2.000 59 + 59 a -0.676448 -18.407 2.000 60 + 60 a -0.674665 -18.359 2.000 61 + 61 a -0.670323 -18.240 2.000 62 + 62 a -0.661218 -17.993 2.000 63 + 63 a -0.631756 -17.191 2.000 64 + 64 a -0.587133 -15.977 2.000 65 + 65 a -0.576786 -15.695 2.000 66 + 66 a -0.567687 -15.448 2.000 67 + 67 a -0.566432 -15.413 2.000 68 + 68 a -0.559500 -15.225 2.000 69 + 69 a -0.549774 -14.960 2.000 70 + 70 a -0.544350 -14.813 2.000 71 + 71 a -0.536587 -14.601 2.000 72 + 72 a -0.535544 -14.573 2.000 73 + 73 a -0.515189 -14.019 2.000 74 + 74 a -0.512627 -13.949 2.000 75 + 75 a -0.497124 -13.527 2.000 76 + 76 a -0.487439 -13.264 2.000 77 + 77 a -0.477991 -13.007 2.000 78 + 78 a -0.472184 -12.849 2.000 79 + 79 a -0.465390 -12.664 2.000 80 + 80 a -0.451069 -12.274 2.000 81 + 81 a -0.445933 -12.134 2.000 82 + 82 a -0.436153 -11.868 2.000 83 + 83 a -0.433185 -11.788 2.000 84 + 84 a -0.431279 -11.736 2.000 85 + 85 a -0.428417 -11.658 2.000 86 + 86 a -0.422392 -11.494 2.000 87 + 87 a -0.420378 -11.439 2.000 88 + 88 a -0.414911 -11.290 2.000 89 + 89 a -0.409411 -11.141 2.000 90 + 90 a -0.403601 -10.983 2.000 91 + 91 a -0.401506 -10.926 2.000 92 + 92 a -0.398672 -10.848 2.000 93 + 93 a -0.397509 -10.817 2.000 94 + 94 a -0.391419 -10.651 2.000 95 + 95 a -0.388791 -10.580 2.000 96 + 96 a -0.383596 -10.438 2.000 97 + 97 a -0.383054 -10.423 2.000 98 + 98 a -0.380689 -10.359 2.000 99 + 99 a -0.379971 -10.340 2.000 100 + 100 a -0.375425 -10.216 2.000 101 + 101 a -0.372131 -10.126 2.000 102 + 102 a -0.369115 -10.044 2.000 103 + 103 a -0.363253 -9.885 2.000 104 + 104 a -0.351319 -9.560 2.000 105 + 105 a -0.345325 -9.397 2.000 106 + 106 a -0.344651 -9.378 2.000 107 + 107 a -0.341357 -9.289 2.000 108 + 108 a -0.333170 -9.066 2.000 109 + 109 a -0.331492 -9.020 2.000 110 + 110 a -0.330084 -8.982 2.000 111 + 111 a -0.326203 -8.876 2.000 112 + 112 a -0.322005 -8.762 2.000 113 + 113 a -0.316046 -8.600 2.000 114 + 114 a -0.315015 -8.572 2.000 115 + 115 a -0.310556 -8.451 2.000 116 + 116 a -0.306714 -8.346 2.000 117 + 117 a -0.305582 -8.315 2.000 118 + 118 a -0.299421 -8.148 2.000 119 + 119 a -0.298433 -8.121 2.000 120 + 120 a -0.297833 -8.104 2.000 121 + 121 a -0.292553 -7.961 2.000 122 + 122 a -0.283677 -7.719 2.000 123 + 123 a -0.277753 -7.558 2.000 124 + 124 a -0.259516 -7.062 2.000 125 + 125 a -0.250182 -6.808 2.000 126 + 126 a -0.245283 -6.674 2.000 127 + 127 a -0.243883 -6.636 2.000 128 + 128 a -0.238815 -6.499 2.000 129 + 129 a -0.233526 -6.355 2.000 130 + 130 a -0.232163 -6.317 2.000 131 + 131 a -0.228837 -6.227 2.000 132 + 132 a -0.226144 -6.154 2.000 133 + 133 a -0.213509 -5.810 2.000 134 + 134 a -0.178127 -4.847 2.000 135 + 135 a -0.154511 -4.204 0.000 136 + 136 a -0.077023 -2.096 0.000 137 + 137 a -0.074108 -2.017 0.000 138 + 138 a -0.065209 -1.774 0.000 139 + 139 a -0.055033 -1.498 0.000 140 + 140 a -0.053749 -1.463 0.000 141 + 141 a -0.046142 -1.256 0.000 142 + 142 a -0.041384 -1.126 0.000 143 + 143 a -0.029536 -0.804 0.000 144 + 144 a -0.009446 -0.257 0.000 145 + 145 a 0.003710 0.101 0.000 Orbital occupation is: 134 a ( 2) Total number electrons: 268.0 Optical excitations Iteration: 1, roots left: 2, convergence: 2.00E+00 at root: 1, time: 2879.3m Iteration: 2, roots left: 2, convergence: 2.30E-04 at root: 2, time: 2879.4m Iteration: 3, roots left: 1, convergence: 2.69E-05 at root: 2, time: 2879.4m Iteration: 4, roots left: 0, convergence: 6.91E-06 at root: 2, time: 2879.5m TDDFT excitations singlet_alda Summary of 2 lowest TDDFT excitations: singlet_alda From To TD-ex[eV] KS-ex[eV] TD-ex[nm] KS-ex[nm] [Ha] f_osc 134 -> 135 0.66 0.64 1871. 1929. 0.024352 0.001240 133 -> 135 1.65 1.61 751. 772. 0.060688 0.003921 df binding energy -11.8471559Ha -322.37765eV -7434.351kcal/mol Energy components: Sum of atomic energies = -1970.0138667Ha Kinetic = -16.7969603Ha Electrostatic = -2.8428317Ha Exchange-correlation = 4.5481681Ha Spin polarization = 3.2201162Ha TDDFT excitation energy = 0.0243517Ha Total Energy Binding E Time Iter Ef -1981.861023Ha -11.8471559Ha 2879.6m 12 Df binding energy extrapolated to T=0K -11.8471557 Ha -322.37765 eV Diel. energy -0.034589 -0.034589 ============================================================================= DMol3/COSMO Results cosmo energy [Hartree atomic units] [eV] [kcal/mol] Total energy = -1981.861023 Total energy + OC corr. = -1981.861023 Dielectric (solvation) energy = -0.034589 -0.941 -21.71 Diel. energy + OC corr. = -0.034589 -0.941 -21.71 Surface area of cavity [au] = 1677.474 Total Volume of cavity [au] = 3723.085 Surface area of cavity [A**2] = 469.740471 Total Volume of cavity [A**3] = 551.704268 screening charge cosmo = 0.00001 corrected total = 0.00001 ============================================================================= Calculating forces for TDDFT excitation with energy 0.024352 Ha Using finite displacements Atom Coordinate Displ. (a0) Energy (Ha) 1 1 -0.010000 -1981.8610008 1 1 0.010000 -1981.8609956 1 2 -0.010000 -1981.8609873 1 2 0.010000 -1981.8610014 1 3 -0.010000 -1981.8609891 1 3 0.010000 -1981.8610080 2 1 -0.010000 -1981.8610002 2 1 0.010000 -1981.8609963 2 2 -0.010000 -1981.8609912 2 2 0.010000 -1981.8609935 2 3 -0.010000 -1981.8610012 2 3 0.010000 -1981.8609980 3 1 -0.010000 -1981.8609819 3 1 0.010000 -1981.8610088 3 2 -0.010000 -1981.8609892 3 2 0.010000 -1981.8610020 3 3 -0.010000 -1981.8610079 3 3 0.010000 -1981.8609955 4 1 -0.010000 -1981.8609976 4 1 0.010000 -1981.8610033 4 2 -0.010000 -1981.8609971 4 2 0.010000 -1981.8609932 4 3 -0.010000 -1981.8610170 4 3 0.010000 -1981.8609895 5 1 -0.010000 -1981.8609689 5 1 0.010000 -1981.8610305 5 2 -0.010000 -1981.8609804 5 2 0.010000 -1981.8610100 5 3 -0.010000 -1981.8610061 5 3 0.010000 -1981.8609954 6 1 -0.010000 -1981.8610051 6 1 0.010000 -1981.8609901 6 2 -0.010000 -1981.8610068 6 2 0.010000 -1981.8609805 6 3 -0.010000 -1981.8609949 6 3 0.010000 -1981.8610047 7 1 -0.010000 -1981.8609965 7 1 0.010000 -1981.8610119 7 2 -0.010000 -1981.8608499 7 2 0.010000 -1981.8611360 7 3 -0.010000 -1981.8610422 7 3 0.010000 -1981.8609527 8 1 -0.010000 -1981.8609947 8 1 0.010000 -1981.8610286 8 2 -0.010000 -1981.8610670 8 2 0.010000 -1981.8608930 8 3 -0.010000 -1981.8609116 8 3 0.010000 -1981.8610807 9 1 -0.010000 -1981.8609980 9 1 0.010000 -1981.8610274 9 2 -0.010000 -1981.8610041 9 2 0.010000 -1981.8609783 9 3 -0.010000 -1981.8610369 9 3 0.010000 -1981.8609930 10 1 -0.010000 -1981.8609943 10 1 0.010000 -1981.8610356 10 2 -0.010000 -1981.8610967 10 2 0.010000 -1981.8609072 10 3 -0.010000 -1981.8610848 10 3 0.010000 -1981.8609316 11 1 -0.010000 -1981.8610997 11 1 0.010000 -1981.8610100 11 2 -0.010000 -1981.8609234 11 2 0.010000 -1981.8610908 11 3 -0.010000 -1981.8609563 11 3 0.010000 -1981.8610462 12 1 -0.010000 -1981.8610195 12 1 0.010000 -1981.8609668 12 2 -0.010000 -1981.8610844 12 2 0.010000 -1981.8609366 12 3 -0.010000 -1981.8610291 12 3 0.010000 -1981.8609946 13 1 -0.010000 -1981.8610128 13 1 0.010000 -1981.8609718 13 2 -0.010000 -1981.8609918 13 2 0.010000 -1981.8610058 13 3 -0.010000 -1981.8609881 13 3 0.010000 -1981.8610297 14 1 -0.010000 -1981.8609945 14 1 0.010000 -1981.8609943 14 2 -0.010000 -1981.8609968 14 2 0.010000 -1981.8609964 14 3 -0.010000 -1981.8610011 14 3 0.010000 -1981.8610147 15 1 -0.010000 -1981.8609821 15 1 0.010000 -1981.8610152 15 2 -0.010000 -1981.8609815 15 2 0.010000 -1981.8610205 15 3 -0.010000 -1981.8610220 15 3 0.010000 -1981.8609744 16 1 -0.010000 -1981.8609968 16 1 0.010000 -1981.8609907 16 2 -0.010000 -1981.8609923 16 2 0.010000 -1981.8609960 16 3 -0.010000 -1981.8610072 16 3 0.010000 -1981.8610052 17 1 -0.010000 -1981.8609906 17 1 0.010000 -1981.8609945 17 2 -0.010000 -1981.8609894 17 2 0.010000 -1981.8609966 17 3 -0.010000 -1981.8610092 17 3 0.010000 -1981.8610035 18 1 -0.010000 -1981.8609964 18 1 0.010000 -1981.8609934 18 2 -0.010000 -1981.8609878 18 2 0.010000 -1981.8609906 18 3 -0.010000 -1981.8609927 18 3 0.010000 -1981.8610133 19 1 -0.010000 -1981.8609971 19 1 0.010000 -1981.8609881 19 2 -0.010000 -1981.8609794 19 2 0.010000 -1981.8610084 19 3 -0.010000 -1981.8610101 19 3 0.010000 -1981.8609988 20 1 -0.010000 -1981.8609946 20 1 0.010000 -1981.8609899 20 2 -0.010000 -1981.8610066 20 2 0.010000 -1981.8609798 20 3 -0.010000 -1981.8610006 20 3 0.010000 -1981.8610128 21 1 -0.010000 -1981.8609950 21 1 0.010000 -1981.8610033 21 2 -0.010000 -1981.8610007 21 2 0.010000 -1981.8609968 21 3 -0.010000 -1981.8609964 21 3 0.010000 -1981.8609972 22 1 -0.010000 -1981.8610072 22 1 0.010000 -1981.8609885 22 2 -0.010000 -1981.8610045 22 2 0.010000 -1981.8609984 22 3 -0.010000 -1981.8609969 22 3 0.010000 -1981.8609903 23 1 -0.010000 -1981.8609938 23 1 0.010000 -1981.8609996 23 2 -0.010000 -1981.8609974 23 2 0.010000 -1981.8609999 23 3 -0.010000 -1981.8609949 23 3 0.010000 -1981.8609996 24 1 -0.010000 -1981.8610042 24 1 0.010000 -1981.8609951 24 2 -0.010000 -1981.8609945 24 2 0.010000 -1981.8610031 24 3 -0.010000 -1981.8609977 24 3 0.010000 -1981.8609928 25 1 -0.010000 -1981.8609994 25 1 0.010000 -1981.8609939 25 2 -0.010000 -1981.8610159 25 2 0.010000 -1981.8609868 25 3 -0.010000 -1981.8609883 25 3 0.010000 -1981.8610012 26 1 -0.010000 -1981.8610110 26 1 0.010000 -1981.8610141 26 2 -0.010000 -1981.8610191 26 2 0.010000 -1981.8610194 26 3 -0.010000 -1981.8610142 26 3 0.010000 -1981.8610109 27 1 -0.010000 -1981.8610210 27 1 0.010000 -1981.8610189 27 2 -0.010000 -1981.8610096 27 2 0.010000 -1981.8610074 27 3 -0.010000 -1981.8610111 27 3 0.010000 -1981.8610172 28 1 -0.010000 -1981.8610129 28 1 0.010000 -1981.8610094 28 2 -0.010000 -1981.8610110 28 2 0.010000 -1981.8610136 28 3 -0.010000 -1981.8610200 28 3 0.010000 -1981.8610190 29 1 -0.010000 -1981.8610185 29 1 0.010000 -1981.8610213 29 2 -0.010000 -1981.8610090 29 2 0.010000 -1981.8610099 29 3 -0.010000 -1981.8610148 29 3 0.010000 -1981.8610143 30 1 -0.010000 -1981.8610103 30 1 0.010000 -1981.8610130 30 2 -0.010000 -1981.8610161 30 2 0.010000 -1981.8610100 30 3 -0.010000 -1981.8610177 30 3 0.010000 -1981.8610215 31 1 -0.010000 -1981.8610068 31 1 0.010000 -1981.8610143 31 2 -0.010000 -1981.8610216 31 2 0.010000 -1981.8610140 31 3 -0.010000 -1981.8610160 31 3 0.010000 -1981.8610139 32 1 -0.010000 -1981.8610100 32 1 0.010000 -1981.8610081 32 2 -0.010000 -1981.8610168 32 2 0.010000 -1981.8610116 32 3 -0.010000 -1981.8610186 32 3 0.010000 -1981.8610205 33 1 -0.010000 -1981.8610181 33 1 0.010000 -1981.8610200 33 2 -0.010000 -1981.8610115 33 2 0.010000 -1981.8610023 33 3 -0.010000 -1981.8610165 33 3 0.010000 -1981.8610168 34 1 -0.010000 -1981.8610079 34 1 0.010000 -1981.8610137 34 2 -0.010000 -1981.8610197 34 2 0.010000 -1981.8610162 34 3 -0.010000 -1981.8610132 34 3 0.010000 -1981.8610170 35 1 -0.010000 -1981.8610073 35 1 0.010000 -1981.8610076 35 2 -0.010000 -1981.8610182 35 2 0.010000 -1981.8610070 35 3 -0.010000 -1981.8610020 35 3 0.010000 -1981.8610123 36 1 -0.010000 -1981.8610195 36 1 0.010000 -1981.8610193 36 2 -0.010000 -1981.8610142 36 2 0.010000 -1981.8610110 36 3 -0.010000 -1981.8610123 36 3 0.010000 -1981.8610100 37 1 -0.010000 -1981.8610111 37 1 0.010000 -1981.8610162 37 2 -0.010000 -1981.8610234 37 2 0.010000 -1981.8610172 37 3 -0.010000 -1981.8610115 37 3 0.010000 -1981.8610085 38 1 -0.010000 -1981.8610124 38 1 0.010000 -1981.8610082 38 2 -0.010000 -1981.8610136 38 2 0.010000 -1981.8610134 38 3 -0.010000 -1981.8610206 38 3 0.010000 -1981.8610181 39 1 -0.010000 -1981.8610185 39 1 0.010000 -1981.8610203 39 2 -0.010000 -1981.8610127 39 2 0.010000 -1981.8610125 39 3 -0.010000 -1981.8610146 39 3 0.010000 -1981.8610094 40 1 -0.010000 -1981.8610159 40 1 0.010000 -1981.8610125 40 2 -0.010000 -1981.8610190 40 2 0.010000 -1981.8610204 40 3 -0.010000 -1981.8610081 40 3 0.010000 -1981.8610112 41 1 -0.010000 -1981.8609976 41 1 0.010000 -1981.8609910 41 2 -0.010000 -1981.8610242 41 2 0.010000 -1981.8609628 41 3 -0.010000 -1981.8609787 41 3 0.010000 -1981.8610209 42 1 -0.010000 -1981.8610768 42 1 0.010000 -1981.8609500 42 2 -0.010000 -1981.8609633 42 2 0.010000 -1981.8610441 42 3 -0.010000 -1981.8609781 42 3 0.010000 -1981.8610206 43 1 -0.010000 -1981.8609554 43 1 0.010000 -1981.8610168 43 2 -0.010000 -1981.8609813 43 2 0.010000 -1981.8610081 43 3 -0.010000 -1981.8609809 43 3 0.010000 -1981.8609907 44 1 -0.010000 -1981.8609950 44 1 0.010000 -1981.8609867 44 2 -0.010000 -1981.8610294 44 2 0.010000 -1981.8609940 44 3 -0.010000 -1981.8609969 44 3 0.010000 -1981.8610027 45 1 -0.010000 -1981.8609769 45 1 0.010000 -1981.8609939 45 2 -0.010000 -1981.8610078 45 2 0.010000 -1981.8610051 45 3 -0.010000 -1981.8609866 45 3 0.010000 -1981.8610004 46 1 -0.010000 -1981.8609943 46 1 0.010000 -1981.8609843 46 2 -0.010000 -1981.8610156 46 2 0.010000 -1981.8610022 46 3 -0.010000 -1981.8609909 46 3 0.010000 -1981.8609940 47 1 -0.010000 -1981.8609828 47 1 0.010000 -1981.8609980 47 2 -0.010000 -1981.8609984 47 2 0.010000 -1981.8610202 47 3 -0.010000 -1981.8609873 47 3 0.010000 -1981.8610031 48 1 -0.010000 -1981.8609956 48 1 0.010000 -1981.8609759 48 2 -0.010000 -1981.8610214 48 2 0.010000 -1981.8609955 48 3 -0.010000 -1981.8610034 48 3 0.010000 -1981.8609845 49 1 -0.010000 -1981.8609902 49 1 0.010000 -1981.8609881 49 2 -0.010000 -1981.8609908 49 2 0.010000 -1981.8610264 49 3 -0.010000 -1981.8610000 49 3 0.010000 -1981.8609852 50 1 -0.010000 -1981.8609953 50 1 0.010000 -1981.8609951 50 2 -0.010000 -1981.8609988 50 2 0.010000 -1981.8609950 50 3 -0.010000 -1981.8610013 50 3 0.010000 -1981.8609917 51 1 -0.010000 -1981.8610335 51 1 0.010000 -1981.8610023 51 2 -0.010000 -1981.8610158 51 2 0.010000 -1981.8609990 51 3 -0.010000 -1981.8610081 51 3 0.010000 -1981.8609975 52 1 -0.010000 -1981.8609940 52 1 0.010000 -1981.8610016 52 2 -0.010000 -1981.8610129 52 2 0.010000 -1981.8610241 52 3 -0.010000 -1981.8610244 52 3 0.010000 -1981.8610065 53 1 -0.010000 -1981.8610098 53 1 0.010000 -1981.8610190 53 2 -0.010000 -1981.8610086 53 2 0.010000 -1981.8610109 53 3 -0.010000 -1981.8610163 53 3 0.010000 -1981.8610215 54 1 -0.010000 -1981.8610208 54 1 0.010000 -1981.8610104 54 2 -0.010000 -1981.8610030 54 2 0.010000 -1981.8610193 54 3 -0.010000 -1981.8610150 54 3 0.010000 -1981.8610151 55 1 -0.010000 -1981.8610221 55 1 0.010000 -1981.8609988 55 2 -0.010000 -1981.8610189 55 2 0.010000 -1981.8610184 55 3 -0.010000 -1981.8610182 55 3 0.010000 -1981.8610200 56 1 -0.010000 -1981.8610022 56 1 0.010000 -1981.8610042 56 2 -0.010000 -1981.8610186 56 2 0.010000 -1981.8610215 56 3 -0.010000 -1981.8610200 56 3 0.010000 -1981.8610194 57 1 -0.010000 -1981.8610150 57 1 0.010000 -1981.8610154 57 2 -0.010000 -1981.8610169 57 2 0.010000 -1981.8610196 57 3 -0.010000 -1981.8610126 57 3 0.010000 -1981.8610080 58 1 -0.010000 -1981.8610035 58 1 0.010000 -1981.8610042 58 2 -0.010000 -1981.8610182 58 2 0.010000 -1981.8610213 58 3 -0.010000 -1981.8610196 58 3 0.010000 -1981.8610196 59 1 -0.010000 -1981.8610197 59 1 0.010000 -1981.8610086 59 2 -0.010000 -1981.8610195 59 2 0.010000 -1981.8610154 59 3 -0.010000 -1981.8610176 59 3 0.010000 -1981.8610016 60 1 -0.010000 -1981.8610113 60 1 0.010000 -1981.8610106 60 2 -0.010000 -1981.8610103 60 2 0.010000 -1981.8610191 60 3 -0.010000 -1981.8610168 60 3 0.010000 -1981.8610202 61 1 -0.010000 -1981.8610206 61 1 0.010000 -1981.8610149 61 2 -0.010000 -1981.8610046 61 2 0.010000 -1981.8610124 61 3 -0.010000 -1981.8610206 61 3 0.010000 -1981.8610174 62 1 -0.010000 -1981.8610137 62 1 0.010000 -1981.8610142 62 2 -0.010000 -1981.8610176 62 2 0.010000 -1981.8610215 62 3 -0.010000 -1981.8610132 62 3 0.010000 -1981.8610084 ========================================= Done calculating TDDFT forces Excitation energy: 0.024352 Ha Ground state dissociation energy: -11.871508 Ha Total energy for optimization: -1981.861023 Ha df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df C -8.607340 -3.709024 -8.201754 0.000260 -0.000708 -0.000946 df C -6.688324 -5.484403 -7.820153 0.000196 -0.000116 0.000162 df C -4.838832 -5.069016 -5.983463 -0.001344 -0.000640 0.000620 df C -4.873501 -2.875186 -4.493377 -0.000286 0.000192 0.001371 df C -6.862548 -1.144110 -4.836519 -0.003077 -0.001479 0.000531 df C -8.687597 -1.535988 -6.699116 0.000750 0.001313 -0.000489 df C -2.852535 -2.338279 -2.590436 -0.000769 -0.014307 0.004474 df C -2.564918 -4.098768 -0.662131 -0.001693 0.008700 -0.008457 df O -3.474723 -6.142417 -0.067406 -0.001467 0.001290 0.002196 df N -1.420750 -0.194746 -2.418699 -0.002064 0.009475 0.007661 df O -0.526332 -3.030355 1.380903 0.004487 -0.008368 -0.004494 df N 1.639150 -4.175250 1.167162 0.002631 0.007390 0.001722 df C 3.575940 -3.267397 2.534357 0.002050 -0.000699 -0.002082 df C 3.659548 -0.769852 3.724168 0.000007 0.000019 -0.000681 df C 5.726714 -4.980795 2.695764 -0.001655 -0.001950 0.002378 df C 5.868182 0.699269 3.408406 0.000306 -0.000182 0.000099 df C 6.082491 3.056959 4.553423 -0.000194 -0.000359 0.000288 df C 4.117116 3.958710 6.069912 0.000151 -0.000140 -0.001028 df C 1.926756 2.508522 6.410451 0.000453 -0.001450 0.000565 df C 1.663926 0.186780 5.211527 0.000232 0.001341 -0.000612 df C 7.384439 -4.824379 4.791426 -0.000416 0.000196 -0.000041 df C 9.391066 -6.501886 5.018318 0.000937 0.000305 0.000329 df C 9.783219 -8.355295 3.170565 -0.000292 -0.000124 -0.000235 df C 8.166185 -8.520409 1.079056 0.000455 -0.000429 0.000249 df C 6.156306 -6.851863 0.831665 0.000277 0.001459 -0.000641 df H -10.039039 -4.019164 -9.648972 -0.000152 -0.000018 0.000167 df H -6.609117 -7.183991 -8.982713 0.000105 0.000108 -0.000304 df H -3.318040 -6.436418 -5.730738 0.000173 -0.000132 0.000052 df H -6.951245 0.536689 -3.648481 -0.000141 -0.000041 0.000025 df H -10.195127 -0.154726 -6.957537 -0.000136 0.000301 -0.000190 df H 7.383756 0.006950 2.202839 -0.000379 0.000381 0.000103 df H 7.774953 4.193160 4.256585 0.000095 0.000262 -0.000095 df H 4.281029 5.800192 6.980070 -0.000097 0.000462 -0.000015 df H 0.399997 3.211603 7.597969 -0.000289 0.000178 -0.000193 df H -0.042024 -0.922873 5.494800 -0.000015 0.000563 -0.000513 df H 7.036335 -3.434884 6.266133 0.000009 0.000158 0.000112 df H 10.634004 -6.388308 6.653691 -0.000252 0.000310 0.000146 df H 11.357330 -9.669418 3.358988 0.000207 0.000009 0.000126 df H 8.496569 -9.945305 -0.366339 -0.000092 0.000012 0.000264 df H 4.927210 -6.933583 -0.812712 0.000170 -0.000067 -0.000153 df C -0.897632 0.483892 -7.081155 0.000329 0.003069 -0.002112 df N -1.383663 1.430733 -4.484323 0.006341 -0.004041 -0.002128 df S 0.419053 3.975927 -3.651826 -0.003072 -0.001341 -0.000492 df C -1.311502 5.271166 -1.074630 0.000416 0.001772 -0.000291 df C 0.063199 6.293460 0.929316 -0.000847 0.000135 -0.000690 df C -1.222502 7.420014 2.935326 0.000500 0.000669 -0.000155 df C -3.870473 7.502419 2.999028 -0.000757 -0.001092 -0.000791 df C -5.205787 6.496700 0.935062 0.000989 0.001292 0.000945 df C -3.952790 5.385686 -1.095916 0.000104 -0.001777 0.000743 df C -5.250440 8.606930 5.223348 0.000008 0.000189 0.000478 df O 0.301003 5.717988 -5.806951 0.001562 0.000837 0.000531 df O 2.925466 3.261797 -2.722715 -0.000377 -0.000558 0.000898 df H 0.264835 -1.232743 -6.987050 -0.000461 -0.000115 -0.000261 df H 0.109760 1.938607 -8.148436 0.000523 -0.000814 -0.000005 df H -2.684339 0.067033 -8.034359 0.001166 0.000025 -0.000089 df H 2.114822 6.160113 0.944688 -0.000101 -0.000143 0.000032 df H -0.146499 8.186000 4.517708 -0.000020 -0.000133 0.000230 df H -7.266290 6.537321 0.941505 -0.000036 -0.000154 0.000003 df H -5.008842 4.591680 -2.670652 0.000556 0.000207 0.000798 df H -6.830538 7.385666 5.789834 0.000036 -0.000440 -0.000170 df H -6.054999 10.464950 4.752617 0.000286 -0.000390 0.000157 df H -3.992071 8.853916 6.851948 -0.000024 -0.000197 0.000242 Evaluating last optimization step: Predicted energy change = -0.002320 Ha Actual energy change = -0.000565 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 C -4.554808 -1.962731 -4.340181 2 C -3.539309 -2.902221 -4.138247 3 C -2.560599 -2.682408 -3.166312 4 C -2.578946 -1.521483 -2.377792 5 C -3.631504 -0.605437 -2.559376 6 C -4.597278 -0.812810 -3.545019 7 C -1.509497 -1.237364 -1.370800 8 C -1.357296 -2.168975 -0.350385 9 O -1.838744 -3.250427 -0.035670 10 N -0.751829 -0.103055 -1.279920 11 O -0.278523 -1.603595 0.730742 12 N 0.867401 -2.209447 0.617636 13 C 1.892306 -1.729032 1.341124 14 C 1.936550 -0.407388 1.970745 15 C 3.030447 -2.635723 1.426537 16 C 3.105308 0.370037 1.803651 17 C 3.218715 1.617673 2.409568 18 C 2.178684 2.094859 3.212059 19 C 1.019595 1.327453 3.392264 20 C 0.880512 0.098840 2.757821 21 C 3.907677 -2.552951 2.535513 22 C 4.969538 -3.440650 2.655580 23 C 5.177056 -4.421431 1.677791 24 C 4.321359 -4.508806 0.571012 25 C 3.257777 -3.625850 0.440098 26 H -5.312430 -2.126850 -5.106016 27 H -3.497394 -3.801604 -4.753447 28 H -1.755831 -3.406006 -3.032576 29 H -3.678440 0.284004 -1.930693 30 H -5.395029 -0.081877 -3.681770 31 H 3.907316 0.003678 1.165692 32 H 4.114328 2.218925 2.252488 33 H 2.265423 3.069329 3.693694 34 H 0.211669 1.699507 4.020672 35 H -0.022238 -0.488363 2.907723 36 H 3.723468 -1.817662 3.315895 37 H 5.627272 -3.380547 3.520982 38 H 6.010040 -5.116836 1.777500 39 H 4.496191 -5.262829 -0.193858 40 H 2.607367 -3.669094 -0.430069 41 C -0.475006 0.256065 -3.747186 42 N -0.732203 0.757111 -2.373002 43 S 0.221753 2.103970 -1.932463 44 C -0.694017 2.789381 -0.568670 45 C 0.033443 3.330356 0.491773 46 C -0.646920 3.926502 1.553307 47 C -2.048166 3.970109 1.587017 48 C -2.754784 3.437906 0.494813 49 C -2.091727 2.849982 -0.579934 50 C -2.778413 4.554591 2.764077 51 O 0.159284 3.025829 -3.072906 52 O 1.548090 1.726069 -1.440799 53 H 0.140145 -0.652339 -3.697388 54 H 0.058082 1.025867 -4.311967 55 H -1.420491 0.035472 -4.251600 56 H 1.119116 3.259791 0.499907 57 H -0.077524 4.331844 2.390668 58 H -3.845155 3.459401 0.498223 59 H -2.650565 2.429812 -1.413248 60 H -3.614565 3.908326 3.063848 61 H -3.204167 5.537813 2.514977 62 H -2.112513 4.685291 3.625895 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.003037 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.440382 Norm of Displacement of Cartesian Coordinates: 3.866886 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 11 -1981.8610227 -0.0005652 0.014307 0.936499 Step 11 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.565246E-03 | 0.200000E-04 | Ha | No | <-- DELOC | |F|max | 0.143072E-01 | 0.211671E-02 | au | No | <-- DELOC | |dR|max | 0.936499E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC cubic simple grid used for COSMO Warning: small cosmo segm dist 59 1345 975 -4.0678 5.3659 -5.2446 0.0827 0.7199 Total Energy Binding E Cnvgnce Time Iter Ef -1981.697500Ha -11.6836336Ha 1.54E-02 3187.5m 1 Ef -1981.888990Ha -11.8751228Ha 1.21E-02 3187.5m 2 Ef -1981.888490Ha -11.8746228Ha 9.32E-03 3187.6m 3 Ef -1981.889709Ha -11.8758419Ha 4.01E-03 3187.6m 4 Ef -1981.888798Ha -11.8749312Ha 1.22E-03 3187.6m 5 Ef -1981.888651Ha -11.8747840Ha 4.37E-04 3187.7m 6 Ef -1981.888626Ha -11.8747590Ha 1.68E-04 3187.7m 7 Ef -1981.888616Ha -11.8747494Ha 6.80E-05 3187.7m 8 Ef -1981.888610Ha -11.8747437Ha 2.83E-05 3187.8m 9 Ef -1981.888610Ha -11.8747428Ha 1.05E-05 3187.8m 10 Ef -1981.888610Ha -11.8747432Ha 5.04E-06 3187.8m 11 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17967Ha -4.889eV Energy of Lowest Unoccupied Molecular Orbital: -0.15277Ha -4.157eV HOMO is orbital number 134 LUMO is orbital number 135 state eigenvalue occupation (au) (ev) 1 + 1 a -88.238552 -2401.094 2.000 2 + 2 a -18.799078 -511.549 2.000 3 + 3 a -18.797631 -511.510 2.000 4 + 4 a -18.767165 -510.681 2.000 5 + 5 a -18.765509 -510.636 2.000 6 + 6 a -14.085016 -383.273 2.000 7 + 7 a -14.071377 -382.902 2.000 8 + 8 a -14.026769 -381.688 2.000 9 + 9 a -10.035430 -273.078 2.000 10 + 10 a -9.972421 -271.363 2.000 11 + 11 a -9.926570 -270.116 2.000 12 + 12 a -9.924870 -270.070 2.000 13 + 13 a -9.917825 -269.878 2.000 14 + 14 a -9.917158 -269.860 2.000 15 + 15 a -9.907382 -269.594 2.000 16 + 16 a -9.906429 -269.568 2.000 17 + 17 a -9.902206 -269.453 2.000 18 + 18 a -9.902109 -269.450 2.000 19 + 19 a -9.901089 -269.422 2.000 20 + 20 a -9.896889 -269.308 2.000 21 + 21 a -9.895992 -269.284 2.000 22 + 22 a -9.895512 -269.271 2.000 23 + 23 a -9.895096 -269.259 2.000 24 + 24 a -9.893666 -269.220 2.000 25 + 25 a -9.893594 -269.218 2.000 26 + 26 a -9.893461 -269.215 2.000 27 + 27 a -9.883658 -268.948 2.000 28 + 28 a -9.883362 -268.940 2.000 29 + 29 a -9.882340 -268.912 2.000 30 + 30 a -9.881883 -268.900 2.000 31 + 31 a -9.881672 -268.894 2.000 32 + 32 a -9.881555 -268.891 2.000 33 + 33 a -9.881463 -268.888 2.000 34 + 34 a -9.881382 -268.886 2.000 35 + 35 a -9.880801 -268.870 2.000 36 + 36 a -9.880436 -268.860 2.000 37 + 37 a -9.876520 -268.754 2.000 38 + 38 a -7.841324 -213.373 2.000 39 + 39 a -5.862280 -159.521 2.000 40 + 40 a -5.860777 -159.480 2.000 41 + 41 a -5.859618 -159.448 2.000 42 + 42 a -1.044387 -28.419 2.000 43 + 43 a -1.029137 -28.004 2.000 44 + 44 a -0.989138 -26.916 2.000 45 + 45 a -0.959292 -26.104 2.000 46 + 46 a -0.933727 -25.408 2.000 47 + 47 a -0.822185 -22.373 2.000 48 + 48 a -0.803046 -21.852 2.000 49 + 49 a -0.800754 -21.790 2.000 50 + 50 a -0.790149 -21.501 2.000 51 + 51 a -0.775844 -21.112 2.000 52 + 52 a -0.753790 -20.512 2.000 53 + 53 a -0.730780 -19.886 2.000 54 + 54 a -0.715469 -19.469 2.000 55 + 55 a -0.692987 -18.857 2.000 56 + 56 a -0.690477 -18.789 2.000 57 + 57 a -0.688219 -18.727 2.000 58 + 58 a -0.678954 -18.475 2.000 59 + 59 a -0.676566 -18.410 2.000 60 + 60 a -0.673599 -18.330 2.000 61 + 61 a -0.671057 -18.260 2.000 62 + 62 a -0.661305 -17.995 2.000 63 + 63 a -0.630308 -17.152 2.000 64 + 64 a -0.586413 -15.957 2.000 65 + 65 a -0.576572 -15.689 2.000 66 + 66 a -0.567874 -15.453 2.000 67 + 67 a -0.566308 -15.410 2.000 68 + 68 a -0.559638 -15.229 2.000 69 + 69 a -0.549596 -14.955 2.000 70 + 70 a -0.544927 -14.828 2.000 71 + 71 a -0.537204 -14.618 2.000 72 + 72 a -0.535133 -14.562 2.000 73 + 73 a -0.514637 -14.004 2.000 74 + 74 a -0.511769 -13.926 2.000 75 + 75 a -0.496928 -13.522 2.000 76 + 76 a -0.485842 -13.220 2.000 77 + 77 a -0.477977 -13.006 2.000 78 + 78 a -0.471581 -12.832 2.000 79 + 79 a -0.465539 -12.668 2.000 80 + 80 a -0.452339 -12.309 2.000 81 + 81 a -0.445626 -12.126 2.000 82 + 82 a -0.436281 -11.872 2.000 83 + 83 a -0.433317 -11.791 2.000 84 + 84 a -0.431310 -11.737 2.000 85 + 85 a -0.427915 -11.644 2.000 86 + 86 a -0.422353 -11.493 2.000 87 + 87 a -0.419740 -11.422 2.000 88 + 88 a -0.414349 -11.275 2.000 89 + 89 a -0.409479 -11.142 2.000 90 + 90 a -0.404301 -11.002 2.000 91 + 91 a -0.401513 -10.926 2.000 92 + 92 a -0.398841 -10.853 2.000 93 + 93 a -0.397372 -10.813 2.000 94 + 94 a -0.391176 -10.644 2.000 95 + 95 a -0.389155 -10.589 2.000 96 + 96 a -0.383810 -10.444 2.000 97 + 97 a -0.383091 -10.424 2.000 98 + 98 a -0.380720 -10.360 2.000 99 + 99 a -0.379060 -10.315 2.000 100 + 100 a -0.376306 -10.240 2.000 101 + 101 a -0.371672 -10.114 2.000 102 + 102 a -0.370786 -10.090 2.000 103 + 103 a -0.361916 -9.848 2.000 104 + 104 a -0.352162 -9.583 2.000 105 + 105 a -0.345184 -9.393 2.000 106 + 106 a -0.344675 -9.379 2.000 107 + 107 a -0.341120 -9.282 2.000 108 + 108 a -0.333099 -9.064 2.000 109 + 109 a -0.330981 -9.006 2.000 110 + 110 a -0.330372 -8.990 2.000 111 + 111 a -0.326626 -8.888 2.000 112 + 112 a -0.321264 -8.742 2.000 113 + 113 a -0.316561 -8.614 2.000 114 + 114 a -0.315581 -8.587 2.000 115 + 115 a -0.310494 -8.449 2.000 116 + 116 a -0.307267 -8.361 2.000 117 + 117 a -0.304911 -8.297 2.000 118 + 118 a -0.300011 -8.164 2.000 119 + 119 a -0.298398 -8.120 2.000 120 + 120 a -0.297396 -8.093 2.000 121 + 121 a -0.292007 -7.946 2.000 122 + 122 a -0.283756 -7.721 2.000 123 + 123 a -0.277655 -7.555 2.000 124 + 124 a -0.260583 -7.091 2.000 125 + 125 a -0.249943 -6.801 2.000 126 + 126 a -0.245273 -6.674 2.000 127 + 127 a -0.244104 -6.642 2.000 128 + 128 a -0.239443 -6.516 2.000 129 + 129 a -0.233551 -6.355 2.000 130 + 130 a -0.232454 -6.325 2.000 131 + 131 a -0.230085 -6.261 2.000 132 + 132 a -0.226314 -6.158 2.000 133 + 133 a -0.210665 -5.732 2.000 134 + 134 a -0.179673 -4.889 2.000 135 + 135 a -0.152773 -4.157 0.000 136 + 136 a -0.077927 -2.121 0.000 137 + 137 a -0.074272 -2.021 0.000 138 + 138 a -0.064110 -1.745 0.000 139 + 139 a -0.054949 -1.495 0.000 140 + 140 a -0.053510 -1.456 0.000 141 + 141 a -0.046451 -1.264 0.000 142 + 142 a -0.042831 -1.165 0.000 143 + 143 a -0.030494 -0.830 0.000 144 + 144 a -0.011479 -0.312 0.000 145 + 145 a 0.005116 0.139 0.000 Orbital occupation is: 134 a ( 2) Total number electrons: 268.0 Optical excitations Iteration: 1, roots left: 2, convergence: 2.00E+00 at root: 1, time: 3187.9m Iteration: 2, roots left: 2, convergence: 1.86E-04 at root: 2, time: 3188.0m Iteration: 3, roots left: 1, convergence: 1.72E-05 at root: 2, time: 3188.0m Iteration: 4, roots left: 0, convergence: 5.04E-06 at root: 2, time: 3188.0m TDDFT excitations singlet_alda Summary of 2 lowest TDDFT excitations: singlet_alda From To TD-ex[eV] KS-ex[eV] TD-ex[nm] KS-ex[nm] [Ha] f_osc 134 -> 135 0.75 0.73 1661. 1694. 0.027433 0.000672 133 -> 135 1.61 1.58 770. 787. 0.059205 0.000839 df binding energy -11.8473104Ha -322.38186eV -7434.448kcal/mol Energy components: Sum of atomic energies = -1970.0138667Ha Kinetic = -16.7666977Ha Electrostatic = -2.8760317Ha Exchange-correlation = 4.5478701Ha Spin polarization = 3.2201162Ha TDDFT excitation energy = 0.0274327Ha Total Energy Binding E Time Iter Ef -1981.861177Ha -11.8473104Ha 3188.1m 12 Df binding energy extrapolated to T=0K -11.8473104 Ha -322.38186 eV Diel. energy -0.034004 -0.034004 ============================================================================= DMol3/COSMO Results cosmo energy [Hartree atomic units] [eV] [kcal/mol] Total energy = -1981.861177 Total energy + OC corr. = -1981.861177 Dielectric (solvation) energy = -0.034004 -0.925 -21.34 Diel. energy + OC corr. = -0.034004 -0.925 -21.34 Surface area of cavity [au] = 1666.022 Total Volume of cavity [au] = 3715.799 Surface area of cavity [A**2] = 466.533721 Total Volume of cavity [A**3] = 550.624571 screening charge cosmo = 0.00000 corrected total = 0.00000 ============================================================================= Calculating forces for TDDFT excitation with energy 0.027433 Ha Using finite displacements Atom Coordinate Displ. (a0) Energy (Ha) 1 1 -0.010000 -1981.8611700 1 1 0.010000 -1981.8611410 1 2 -0.010000 -1981.8611478 1 2 0.010000 -1981.8611544 1 3 -0.010000 -1981.8611570 1 3 0.010000 -1981.8611521 2 1 -0.010000 -1981.8611587 2 1 0.010000 -1981.8611544 2 2 -0.010000 -1981.8611472 2 2 0.010000 -1981.8611487 2 3 -0.010000 -1981.8611660 2 3 0.010000 -1981.8611456 3 1 -0.010000 -1981.8611309 3 1 0.010000 -1981.8611775 3 2 -0.010000 -1981.8611491 3 2 0.010000 -1981.8611507 3 3 -0.010000 -1981.8611710 3 3 0.010000 -1981.8611426 4 1 -0.010000 -1981.8611254 4 1 0.010000 -1981.8611889 4 2 -0.010000 -1981.8611270 4 2 0.010000 -1981.8611731 4 3 -0.010000 -1981.8611282 4 3 0.010000 -1981.8611865 5 1 -0.010000 -1981.8611357 5 1 0.010000 -1981.8611771 5 2 -0.010000 -1981.8611429 5 2 0.010000 -1981.8611547 5 3 -0.010000 -1981.8611544 5 3 0.010000 -1981.8611562 6 1 -0.010000 -1981.8611796 6 1 0.010000 -1981.8611304 6 2 -0.010000 -1981.8611555 6 2 0.010000 -1981.8611436 6 3 -0.010000 -1981.8611574 6 3 0.010000 -1981.8611558 7 1 -0.010000 -1981.8611481 7 1 0.010000 -1981.8611765 7 2 -0.010000 -1981.8611921 7 2 0.010000 -1981.8611156 7 3 -0.010000 -1981.8611022 7 3 0.010000 -1981.8612073 8 1 -0.010000 -1981.8611578 8 1 0.010000 -1981.8611760 8 2 -0.010000 -1981.8610985 8 2 0.010000 -1981.8611783 8 3 -0.010000 -1981.8612209 8 3 0.010000 -1981.8610945 9 1 -0.010000 -1981.8612093 9 1 0.010000 -1981.8611215 9 2 -0.010000 -1981.8612226 9 2 0.010000 -1981.8610663 9 3 -0.010000 -1981.8611508 9 3 0.010000 -1981.8611860 10 1 -0.010000 -1981.8611438 10 1 0.010000 -1981.8611905 10 2 -0.010000 -1981.8612000 10 2 0.010000 -1981.8611169 10 3 -0.010000 -1981.8611904 10 3 0.010000 -1981.8611401 11 1 -0.010000 -1981.8610510 11 1 0.010000 -1981.8612652 11 2 -0.010000 -1981.8611186 11 2 0.010000 -1981.8612176 11 3 -0.010000 -1981.8611226 11 3 0.010000 -1981.8612171 12 1 -0.010000 -1981.8611500 12 1 0.010000 -1981.8611454 12 2 -0.010000 -1981.8611233 12 2 0.010000 -1981.8612147 12 3 -0.010000 -1981.8611774 12 3 0.010000 -1981.8611623 13 1 -0.010000 -1981.8612247 13 1 0.010000 -1981.8610726 13 2 -0.010000 -1981.8612015 13 2 0.010000 -1981.8611078 13 3 -0.010000 -1981.8611761 13 3 0.010000 -1981.8611529 14 1 -0.010000 -1981.8611678 14 1 0.010000 -1981.8611377 14 2 -0.010000 -1981.8611204 14 2 0.010000 -1981.8611845 14 3 -0.010000 -1981.8611679 14 3 0.010000 -1981.8611544 15 1 -0.010000 -1981.8611450 15 1 0.010000 -1981.8611602 15 2 -0.010000 -1981.8611614 15 2 0.010000 -1981.8611519 15 3 -0.010000 -1981.8611496 15 3 0.010000 -1981.8611585 16 1 -0.010000 -1981.8611441 16 1 0.010000 -1981.8611614 16 2 -0.010000 -1981.8611284 16 2 0.010000 -1981.8611708 16 3 -0.010000 -1981.8611663 16 3 0.010000 -1981.8611464 17 1 -0.010000 -1981.8611262 17 1 0.010000 -1981.8611772 17 2 -0.010000 -1981.8611599 17 2 0.010000 -1981.8611375 17 3 -0.010000 -1981.8611561 17 3 0.010000 -1981.8611612 18 1 -0.010000 -1981.8611444 18 1 0.010000 -1981.8611638 18 2 -0.010000 -1981.8611460 18 2 0.010000 -1981.8611486 18 3 -0.010000 -1981.8611548 18 3 0.010000 -1981.8611626 19 1 -0.010000 -1981.8611717 19 1 0.010000 -1981.8611338 19 2 -0.010000 -1981.8611673 19 2 0.010000 -1981.8611318 19 3 -0.010000 -1981.8611574 19 3 0.010000 -1981.8611550 20 1 -0.010000 -1981.8611564 20 1 0.010000 -1981.8611474 20 2 -0.010000 -1981.8611603 20 2 0.010000 -1981.8611365 20 3 -0.010000 -1981.8611576 20 3 0.010000 -1981.8611612 21 1 -0.010000 -1981.8611192 21 1 0.010000 -1981.8611833 21 2 -0.010000 -1981.8611673 21 2 0.010000 -1981.8611401 21 3 -0.010000 -1981.8611419 21 3 0.010000 -1981.8611606 22 1 -0.010000 -1981.8611618 22 1 0.010000 -1981.8611350 22 2 -0.010000 -1981.8611349 22 2 0.010000 -1981.8611775 22 3 -0.010000 -1981.8611240 22 3 0.010000 -1981.8611803 23 1 -0.010000 -1981.8611335 23 1 0.010000 -1981.8611656 23 2 -0.010000 -1981.8611510 23 2 0.010000 -1981.8611589 23 3 -0.010000 -1981.8611556 23 3 0.010000 -1981.8611545 24 1 -0.010000 -1981.8611800 24 1 0.010000 -1981.8611234 24 2 -0.010000 -1981.8611487 24 2 0.010000 -1981.8611616 24 3 -0.010000 -1981.8611589 24 3 0.010000 -1981.8611473 25 1 -0.010000 -1981.8611477 25 1 0.010000 -1981.8611488 25 2 -0.010000 -1981.8611787 25 2 0.010000 -1981.8611357 25 3 -0.010000 -1981.8611667 25 3 0.010000 -1981.8611409 26 1 -0.010000 -1981.8611685 26 1 0.010000 -1981.8611713 26 2 -0.010000 -1981.8611767 26 2 0.010000 -1981.8611738 26 3 -0.010000 -1981.8611678 26 3 0.010000 -1981.8611667 27 1 -0.010000 -1981.8611788 27 1 0.010000 -1981.8611729 27 2 -0.010000 -1981.8611697 27 2 0.010000 -1981.8611597 27 3 -0.010000 -1981.8611702 27 3 0.010000 -1981.8611726 28 1 -0.010000 -1981.8611720 28 1 0.010000 -1981.8611614 28 2 -0.010000 -1981.8611615 28 2 0.010000 -1981.8611715 28 3 -0.010000 -1981.8611678 28 3 0.010000 -1981.8611801 29 1 -0.010000 -1981.8611723 29 1 0.010000 -1981.8611794 29 2 -0.010000 -1981.8611640 29 2 0.010000 -1981.8611660 29 3 -0.010000 -1981.8611704 29 3 0.010000 -1981.8611735 30 1 -0.010000 -1981.8611691 30 1 0.010000 -1981.8611689 30 2 -0.010000 -1981.8611714 30 2 0.010000 -1981.8611660 30 3 -0.010000 -1981.8611797 30 3 0.010000 -1981.8611714 31 1 -0.010000 -1981.8611630 31 1 0.010000 -1981.8611757 31 2 -0.010000 -1981.8611691 31 2 0.010000 -1981.8611782 31 3 -0.010000 -1981.8611710 31 3 0.010000 -1981.8611644 32 1 -0.010000 -1981.8611780 32 1 0.010000 -1981.8611560 32 2 -0.010000 -1981.8611826 32 2 0.010000 -1981.8611582 32 3 -0.010000 -1981.8611715 32 3 0.010000 -1981.8611776 33 1 -0.010000 -1981.8611767 33 1 0.010000 -1981.8611741 33 2 -0.010000 -1981.8611723 33 2 0.010000 -1981.8611542 33 3 -0.010000 -1981.8611754 33 3 0.010000 -1981.8611713 34 1 -0.010000 -1981.8611770 34 1 0.010000 -1981.8611624 34 2 -0.010000 -1981.8611761 34 2 0.010000 -1981.8611717 34 3 -0.010000 -1981.8611638 34 3 0.010000 -1981.8611720 35 1 -0.010000 -1981.8611676 35 1 0.010000 -1981.8611654 35 2 -0.010000 -1981.8611683 35 2 0.010000 -1981.8611723 35 3 -0.010000 -1981.8611844 35 3 0.010000 -1981.8611646 36 1 -0.010000 -1981.8611714 36 1 0.010000 -1981.8611793 36 2 -0.010000 -1981.8611718 36 2 0.010000 -1981.8611655 36 3 -0.010000 -1981.8611635 36 3 0.010000 -1981.8611706 37 1 -0.010000 -1981.8611713 37 1 0.010000 -1981.8611639 37 2 -0.010000 -1981.8611759 37 2 0.010000 -1981.8611752 37 3 -0.010000 -1981.8611693 37 3 0.010000 -1981.8611681 38 1 -0.010000 -1981.8611758 38 1 0.010000 -1981.8611558 38 2 -0.010000 -1981.8611645 38 2 0.010000 -1981.8611765 38 3 -0.010000 -1981.8611773 38 3 0.010000 -1981.8611741 39 1 -0.010000 -1981.8611808 39 1 0.010000 -1981.8611699 39 2 -0.010000 -1981.8611710 39 2 0.010000 -1981.8611665 39 3 -0.010000 -1981.8611727 39 3 0.010000 -1981.8611629 40 1 -0.010000 -1981.8611755 40 1 0.010000 -1981.8611657 40 2 -0.010000 -1981.8611775 40 2 0.010000 -1981.8611764 40 3 -0.010000 -1981.8611768 40 3 0.010000 -1981.8611622 41 1 -0.010000 -1981.8611572 41 1 0.010000 -1981.8611438 41 2 -0.010000 -1981.8611634 41 2 0.010000 -1981.8611354 41 3 -0.010000 -1981.8611376 41 3 0.010000 -1981.8611746 42 1 -0.010000 -1981.8611912 42 1 0.010000 -1981.8611478 42 2 -0.010000 -1981.8610917 42 2 0.010000 -1981.8612290 42 3 -0.010000 -1981.8611603 42 3 0.010000 -1981.8611518 43 1 -0.010000 -1981.8611503 43 1 0.010000 -1981.8611381 43 2 -0.010000 -1981.8611697 43 2 0.010000 -1981.8611338 43 3 -0.010000 -1981.8611572 43 3 0.010000 -1981.8611277 44 1 -0.010000 -1981.8611494 44 1 0.010000 -1981.8611446 44 2 -0.010000 -1981.8611723 44 2 0.010000 -1981.8611626 44 3 -0.010000 -1981.8611562 44 3 0.010000 -1981.8611536 45 1 -0.010000 -1981.8611378 45 1 0.010000 -1981.8611463 45 2 -0.010000 -1981.8611585 45 2 0.010000 -1981.8611707 45 3 -0.010000 -1981.8611469 45 3 0.010000 -1981.8611543 46 1 -0.010000 -1981.8611552 46 1 0.010000 -1981.8611376 46 2 -0.010000 -1981.8611756 46 2 0.010000 -1981.8611548 46 3 -0.010000 -1981.8611351 46 3 0.010000 -1981.8611607 47 1 -0.010000 -1981.8611336 47 1 0.010000 -1981.8611602 47 2 -0.010000 -1981.8611686 47 2 0.010000 -1981.8611634 47 3 -0.010000 -1981.8611400 47 3 0.010000 -1981.8611636 48 1 -0.010000 -1981.8611408 48 1 0.010000 -1981.8611439 48 2 -0.010000 -1981.8611810 48 2 0.010000 -1981.8611520 48 3 -0.010000 -1981.8611626 48 3 0.010000 -1981.8611396 49 1 -0.010000 -1981.8611480 49 1 0.010000 -1981.8611424 49 2 -0.010000 -1981.8611524 49 2 0.010000 -1981.8611773 49 3 -0.010000 -1981.8611604 49 3 0.010000 -1981.8611354 50 1 -0.010000 -1981.8611526 50 1 0.010000 -1981.8611499 50 2 -0.010000 -1981.8611470 50 2 0.010000 -1981.8611577 50 3 -0.010000 -1981.8611577 50 3 0.010000 -1981.8611468 51 1 -0.010000 -1981.8611817 51 1 0.010000 -1981.8611686 51 2 -0.010000 -1981.8611518 51 2 0.010000 -1981.8611782 51 3 -0.010000 -1981.8611537 51 3 0.010000 -1981.8611645 52 1 -0.010000 -1981.8611462 52 1 0.010000 -1981.8611631 52 2 -0.010000 -1981.8611607 52 2 0.010000 -1981.8611861 52 3 -0.010000 -1981.8611740 52 3 0.010000 -1981.8611683 53 1 -0.010000 -1981.8611670 53 1 0.010000 -1981.8611740 53 2 -0.010000 -1981.8611765 53 2 0.010000 -1981.8611551 53 3 -0.010000 -1981.8611752 53 3 0.010000 -1981.8611750 54 1 -0.010000 -1981.8611765 54 1 0.010000 -1981.8611664 54 2 -0.010000 -1981.8611674 54 2 0.010000 -1981.8611679 54 3 -0.010000 -1981.8611759 54 3 0.010000 -1981.8611671 55 1 -0.010000 -1981.8611710 55 1 0.010000 -1981.8611580 55 2 -0.010000 -1981.8611840 55 2 0.010000 -1981.8611649 55 3 -0.010000 -1981.8611693 55 3 0.010000 -1981.8611730 56 1 -0.010000 -1981.8611649 56 1 0.010000 -1981.8611547 56 2 -0.010000 -1981.8611723 56 2 0.010000 -1981.8611796 56 3 -0.010000 -1981.8611818 56 3 0.010000 -1981.8611693 57 1 -0.010000 -1981.8611732 57 1 0.010000 -1981.8611702 57 2 -0.010000 -1981.8611731 57 2 0.010000 -1981.8611768 57 3 -0.010000 -1981.8611679 57 3 0.010000 -1981.8611642 58 1 -0.010000 -1981.8611628 58 1 0.010000 -1981.8611570 58 2 -0.010000 -1981.8611756 58 2 0.010000 -1981.8611768 58 3 -0.010000 -1981.8611739 58 3 0.010000 -1981.8611767 59 1 -0.010000 -1981.8611721 59 1 0.010000 -1981.8611702 59 2 -0.010000 -1981.8611750 59 2 0.010000 -1981.8611737 59 3 -0.010000 -1981.8611676 59 3 0.010000 -1981.8611630 60 1 -0.010000 -1981.8611699 60 1 0.010000 -1981.8611619 60 2 -0.010000 -1981.8611698 60 2 0.010000 -1981.8611730 60 3 -0.010000 -1981.8611735 60 3 0.010000 -1981.8611763 61 1 -0.010000 -1981.8611753 61 1 0.010000 -1981.8611739 61 2 -0.010000 -1981.8611572 61 2 0.010000 -1981.8611697 61 3 -0.010000 -1981.8611782 61 3 0.010000 -1981.8611715 62 1 -0.010000 -1981.8611710 62 1 0.010000 -1981.8611710 62 2 -0.010000 -1981.8611724 62 2 0.010000 -1981.8611793 62 3 -0.010000 -1981.8611649 62 3 0.010000 -1981.8611669 ========================================= Done calculating TDDFT forces Excitation energy: 0.027433 Ha Ground state dissociation energy: -11.874743 Ha Total energy for optimization: -1981.861177 Ha df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df C -8.264889 -3.765775 -8.379680 0.001452 -0.000329 0.000247 df C -6.462811 -5.599127 -7.770180 0.000216 -0.000072 0.001018 df C -4.761380 -5.180350 -5.798609 -0.002329 -0.000076 0.001419 df C -4.844205 -2.928350 -4.406950 -0.003174 -0.002303 -0.002914 df C -6.718380 -1.134518 -4.971997 -0.002070 -0.000591 -0.000091 df C -8.389755 -1.535170 -6.969015 0.002463 0.000596 0.000077 df C -2.973016 -2.368278 -2.358367 -0.001422 0.003825 -0.005254 df C -2.917416 -4.100997 -0.341791 -0.000910 -0.003992 0.006318 df O -3.893826 -6.118646 0.176092 0.004385 0.007811 -0.001762 df N -1.407511 -0.344282 -2.192594 -0.002334 0.004154 0.002514 df O -1.023981 -3.107241 1.902487 -0.010710 -0.004946 -0.004724 df N 1.172026 -4.221273 1.651562 0.000226 -0.004567 0.000756 df C 3.225024 -3.263898 2.800682 0.007608 0.004687 0.001161 df C 3.427321 -0.752372 3.959309 0.001507 -0.003206 0.000674 df C 5.444333 -4.895223 2.633415 -0.000759 0.000478 -0.000441 df C 5.488625 0.777363 3.248108 -0.000867 -0.002122 0.000998 df C 5.813779 3.170610 4.298961 -0.002550 0.001121 -0.000254 df C 4.123401 4.041560 6.127803 -0.000972 -0.000128 -0.000391 df C 2.084254 2.528482 6.863807 0.001895 0.001777 0.000119 df C 1.698435 0.168810 5.762158 0.000450 0.001190 -0.000181 df C 7.398187 -4.627616 4.432387 -0.003207 0.001361 -0.000936 df C 9.509364 -6.194449 4.347337 0.001342 -0.002128 -0.002816 df C 9.712714 -8.052961 2.480173 -0.001604 -0.000397 0.000056 df C 7.803761 -8.322425 0.672181 0.002831 -0.000646 0.000577 df C 5.686177 -6.766163 0.740919 -0.000058 0.002151 0.001291 df H -9.572531 -4.074057 -9.940090 -0.000138 0.000145 0.000057 df H -6.348633 -7.341326 -8.862314 0.000294 0.000501 -0.000118 df H -3.318216 -6.589786 -5.370642 0.000532 -0.000503 -0.000613 df H -6.840211 0.591355 -3.854722 -0.000357 -0.000098 -0.000155 df H -9.812237 -0.109662 -7.405947 0.000012 0.000270 0.000417 df H 6.793501 0.103912 1.807045 -0.000636 -0.000457 0.000329 df H 7.391964 4.352575 3.697762 0.001101 0.001220 -0.000304 df H 4.386392 5.901184 6.976679 0.000129 0.000907 0.000205 df H 0.780012 3.197177 8.307920 0.000729 0.000222 -0.000412 df H 0.119322 -0.999053 6.370212 0.000106 -0.000200 0.000988 df H 7.217181 -3.226457 5.927069 -0.000395 0.000315 -0.000358 df H 10.992486 -5.987044 5.759976 0.000369 0.000035 0.000057 df H 11.370100 -9.277024 2.422489 0.001000 -0.000597 0.000158 df H 7.988431 -9.736945 -0.809874 0.000545 0.000224 0.000495 df H 4.226838 -6.922909 -0.697352 0.000489 0.000054 0.000734 df C -0.565645 0.200909 -6.811174 0.000667 0.001400 -0.001849 df N -1.253792 1.231775 -4.290257 0.002167 -0.006866 0.000428 df S 0.586808 3.761062 -3.448186 0.000611 0.001796 0.001476 df C -1.206576 5.130530 -0.957777 0.000240 0.000484 0.000129 df C 0.106482 6.028299 1.142879 -0.000425 -0.000610 -0.000371 df C -1.221921 7.251418 3.061516 0.000882 0.001043 -0.001284 df C -3.854382 7.537756 2.947902 -0.001334 0.000259 -0.001181 df C -5.126440 6.633230 0.797212 -0.000154 0.001450 0.001150 df C -3.827600 5.437426 -1.153257 0.000281 -0.001247 0.001250 df C -5.288044 8.740143 5.084703 0.000137 -0.000535 0.000542 df O 0.553936 5.436645 -5.658012 0.000653 -0.001321 -0.000539 df O 3.053410 3.017098 -2.441011 -0.000844 -0.001269 0.000281 df H 0.617958 -1.484742 -6.574843 -0.000352 0.001072 0.000009 df H 0.492224 1.645388 -7.845226 0.000503 -0.000025 0.000441 df H -2.276871 -0.263533 -7.874839 0.000654 0.000954 -0.000184 df H 2.137504 5.736762 1.292696 0.000510 -0.000366 0.000627 df H -0.199580 7.931650 4.716767 0.000152 -0.000186 0.000183 df H -7.173856 6.830162 0.667030 0.000289 -0.000062 -0.000139 df H -4.833239 4.728489 -2.801309 0.000096 0.000064 0.000230 df H -6.987565 7.639597 5.542413 0.000402 -0.000156 -0.000143 df H -5.919059 10.654529 4.576968 0.000069 -0.000623 0.000333 df H -4.118377 8.885754 6.789398 0.000002 -0.000346 -0.000099 Evaluating last optimization step: Predicted energy change = -0.003037 Ha Actual energy change = -0.000154 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 C -4.373591 -1.992762 -4.434336 2 C -3.419972 -2.962931 -4.111802 3 C -2.519614 -2.741323 -3.068492 4 C -2.563443 -1.549616 -2.332057 5 C -3.555214 -0.600361 -2.631068 6 C -4.439667 -0.812377 -3.687844 7 C -1.573252 -1.253239 -1.247994 8 C -1.543830 -2.170154 -0.180868 9 O -2.060524 -3.237848 0.093184 10 N -0.744823 -0.182186 -1.160271 11 O -0.541867 -1.644281 1.006753 12 N 0.620209 -2.233801 0.873969 13 C 1.706609 -1.727180 1.482057 14 C 1.813660 -0.398138 2.095176 15 C 2.881017 -2.590440 1.393543 16 C 2.904455 0.411363 1.718825 17 C 3.076519 1.677815 2.274912 18 C 2.182010 2.138702 3.242694 19 C 1.102940 1.338015 3.632170 20 C 0.898773 0.089331 3.049203 21 C 3.914952 -2.448829 2.345518 22 C 5.032139 -3.277961 2.300511 23 C 5.139747 -4.261443 1.312451 24 C 4.129572 -4.404038 0.355703 25 C 3.008995 -3.580499 0.392078 26 H -5.065565 -2.155898 -5.260069 27 H -3.359552 -3.884862 -4.689734 28 H -1.755924 -3.487164 -2.842021 29 H -3.619684 0.312932 -2.039831 30 H -5.192412 -0.058031 -3.919058 31 H 3.594966 0.054988 0.956247 32 H 3.911659 2.303283 1.956772 33 H 2.321179 3.122772 3.691899 34 H 0.412765 1.691873 4.396362 35 H 0.063142 -0.528676 3.370971 36 H 3.819168 -1.707367 3.136470 37 H 5.816973 -3.168207 3.048048 38 H 6.016798 -4.909190 1.281926 39 H 4.227296 -5.152569 -0.428567 40 H 2.236746 -3.663445 -0.369023 41 C -0.299326 0.106316 -3.604318 42 N -0.663478 0.651827 -2.270306 43 S 0.310525 1.990268 -1.824701 44 C -0.638492 2.714960 -0.506834 45 C 0.056348 3.190039 0.604786 46 C -0.646613 3.837285 1.620084 47 C -2.039651 3.988809 1.559963 48 C -2.712795 3.510154 0.421866 49 C -2.025479 2.877362 -0.610277 50 C -2.798312 4.625084 2.690709 51 O 0.293130 2.876948 -2.994091 52 O 1.615795 1.596580 -1.291727 53 H 0.327009 -0.785692 -3.479257 54 H 0.260474 0.870702 -4.151515 55 H -1.204868 -0.139456 -4.167185 56 H 1.131118 3.035764 0.684065 57 H -0.105613 4.197248 2.496006 58 H -3.796241 3.614366 0.352977 59 H -2.557640 2.502209 -1.482389 60 H -3.697660 4.042701 2.932918 61 H -3.132231 5.638134 2.422027 62 H -2.179351 4.702139 3.592795 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.003247 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.333546 Norm of Displacement of Cartesian Coordinates: 3.349820 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 12 -1981.8611772 -0.0001545 0.010710 0.703176 Step 12 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.154497E-03 | 0.200000E-04 | Ha | No | <-- DELOC | |F|max | 0.107100E-01 | 0.211671E-02 | au | No | <-- DELOC | |dR|max | 0.703176E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC cubic simple grid used for COSMO Warning: small cosmo segm dist 4 105 188 -6.7500 -4.4808 -1.4585 0.0985 0.3852 Warning: small cosmo segm dist 8 188 105 -6.7932 -4.3975 -1.4883 0.0985 0.3649 Warning: small cosmo segm dist 21 530 683 9.0884 -4.3864 0.9659 0.0969 0.5568 Warning: small cosmo segm dist 22 574 652 6.1655 -8.7161 4.7903 0.1059 0.4673 Warning: small cosmo segm dist 24 652 574 6.2269 -8.8016 4.8019 0.1059 0.5565 Warning: small cosmo segm dist 25 683 530 9.1275 -4.4750 0.9628 0.0969 0.4480 Warning: small cosmo segm dist 43 991 1283 3.3479 1.6882 -6.3297 0.1298 0.4552 Warning: small cosmo segm dist 45 1027 1335 2.9698 7.1914 -1.6231 0.0323 0.5789 Warning: small cosmo segm dist 56 1335 1027 2.9850 7.1631 -1.6194 0.0323 0.5111 Total Energy Binding E Cnvgnce Time Iter Ef -1981.762259Ha -11.7483924Ha 1.41E-02 3429.0m 1 Ef -1981.887789Ha -11.8739223Ha 1.11E-02 3429.2m 2 Ef -1981.887344Ha -11.8734777Ha 8.40E-03 3429.2m 3 Ef -1981.888215Ha -11.8743483Ha 3.98E-03 3429.2m 4 Ef -1981.887501Ha -11.8736340Ha 1.19E-03 3429.3m 5 Ef -1981.887375Ha -11.8735086Ha 4.09E-04 3429.3m 6 Ef -1981.887344Ha -11.8734771Ha 1.67E-04 3429.4m 7 Ef -1981.887330Ha -11.8734633Ha 6.35E-05 3429.4m 8 Ef -1981.887327Ha -11.8734604Ha 2.90E-05 3429.4m 9 Ef -1981.887326Ha -11.8734589Ha 1.34E-05 3429.5m 10 Ef -1981.887325Ha -11.8734579Ha 6.81E-06 3429.5m 11 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17872Ha -4.863eV Energy of Lowest Unoccupied Molecular Orbital: -0.15474Ha -4.211eV HOMO is orbital number 134 LUMO is orbital number 135 state eigenvalue occupation (au) (ev) 1 + 1 a -88.239203 -2401.112 2.000 2 + 2 a -18.801352 -511.611 2.000 3 + 3 a -18.798816 -511.542 2.000 4 + 4 a -18.767997 -510.703 2.000 5 + 5 a -18.767126 -510.680 2.000 6 + 6 a -14.085063 -383.274 2.000 7 + 7 a -14.071577 -382.907 2.000 8 + 8 a -14.026391 -381.678 2.000 9 + 9 a 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67 a -0.566664 -15.420 2.000 68 + 68 a -0.560064 -15.240 2.000 69 + 69 a -0.549867 -14.963 2.000 70 + 70 a -0.545171 -14.835 2.000 71 + 71 a -0.536984 -14.612 2.000 72 + 72 a -0.535759 -14.579 2.000 73 + 73 a -0.514327 -13.996 2.000 74 + 74 a -0.511599 -13.921 2.000 75 + 75 a -0.497526 -13.538 2.000 76 + 76 a -0.485712 -13.217 2.000 77 + 77 a -0.477801 -13.002 2.000 78 + 78 a -0.472652 -12.862 2.000 79 + 79 a -0.465640 -12.671 2.000 80 + 80 a -0.454255 -12.361 2.000 81 + 81 a -0.445190 -12.114 2.000 82 + 82 a -0.436778 -11.885 2.000 83 + 83 a -0.433792 -11.804 2.000 84 + 84 a -0.431483 -11.741 2.000 85 + 85 a -0.428442 -11.659 2.000 86 + 86 a -0.423564 -11.526 2.000 87 + 87 a -0.419334 -11.411 2.000 88 + 88 a -0.414905 -11.290 2.000 89 + 89 a -0.409669 -11.148 2.000 90 + 90 a -0.404020 -10.994 2.000 91 + 91 a -0.401558 -10.927 2.000 92 + 92 a -0.398601 -10.846 2.000 93 + 93 a -0.397464 -10.816 2.000 94 + 94 a -0.391971 -10.666 2.000 95 + 95 a -0.389141 -10.589 2.000 96 + 96 a -0.383670 -10.440 2.000 97 + 97 a -0.382908 -10.419 2.000 98 + 98 a -0.381366 -10.378 2.000 99 + 99 a -0.379757 -10.334 2.000 100 + 100 a -0.376317 -10.240 2.000 101 + 101 a -0.372161 -10.127 2.000 102 + 102 a -0.371160 -10.100 2.000 103 + 103 a -0.362031 -9.851 2.000 104 + 104 a -0.352844 -9.601 2.000 105 + 105 a -0.345273 -9.395 2.000 106 + 106 a -0.343481 -9.347 2.000 107 + 107 a -0.340741 -9.272 2.000 108 + 108 a -0.333179 -9.066 2.000 109 + 109 a -0.331121 -9.010 2.000 110 + 110 a -0.330116 -8.983 2.000 111 + 111 a -0.327128 -8.902 2.000 112 + 112 a -0.322209 -8.768 2.000 113 + 113 a -0.316631 -8.616 2.000 114 + 114 a -0.315470 -8.584 2.000 115 + 115 a -0.310430 -8.447 2.000 116 + 116 a -0.306992 -8.354 2.000 117 + 117 a -0.304217 -8.278 2.000 118 + 118 a -0.300420 -8.175 2.000 119 + 119 a -0.298941 -8.135 2.000 120 + 120 a -0.297875 -8.106 2.000 121 + 121 a -0.292340 -7.955 2.000 122 + 122 a -0.284063 -7.730 2.000 123 + 123 a -0.278452 -7.577 2.000 124 + 124 a -0.261107 -7.105 2.000 125 + 125 a -0.250375 -6.813 2.000 126 + 126 a -0.245214 -6.673 2.000 127 + 127 a -0.243911 -6.637 2.000 128 + 128 a -0.240126 -6.534 2.000 129 + 129 a -0.234104 -6.370 2.000 130 + 130 a -0.232547 -6.328 2.000 131 + 131 a -0.229563 -6.247 2.000 132 + 132 a -0.226736 -6.170 2.000 133 + 133 a -0.212437 -5.781 2.000 134 + 134 a -0.178722 -4.863 2.000 135 + 135 a -0.154742 -4.211 0.000 136 + 136 a -0.077965 -2.122 0.000 137 + 137 a -0.074216 -2.020 0.000 138 + 138 a -0.063443 -1.726 0.000 139 + 139 a -0.055234 -1.503 0.000 140 + 140 a -0.053679 -1.461 0.000 141 + 141 a -0.046163 -1.256 0.000 142 + 142 a -0.041869 -1.139 0.000 143 + 143 a -0.030223 -0.822 0.000 144 + 144 a -0.016210 -0.441 0.000 145 + 145 a 0.004477 0.122 0.000 Orbital occupation is: 134 a ( 2) Total number electrons: 268.0 Optical excitations Iteration: 1, roots left: 2, convergence: 2.00E+00 at root: 1, time: 3429.6m Iteration: 2, roots left: 2, convergence: 1.64E-04 at root: 2, time: 3429.6m Iteration: 3, roots left: 1, convergence: 2.18E-05 at root: 2, time: 3429.7m Iteration: 4, roots left: 0, convergence: 6.00E-06 at root: 2, time: 3429.7m TDDFT excitations singlet_alda Summary of 2 lowest TDDFT excitations: singlet_alda From To TD-ex[eV] KS-ex[eV] TD-ex[nm] KS-ex[nm] [Ha] f_osc 134 -> 135 0.66 0.65 1869. 1900. 0.024378 0.000166 133 -> 135 1.60 1.57 773. 790. 0.058967 0.000259 df binding energy -11.8490796Ha -322.43000eV -7435.558kcal/mol Energy components: Sum of atomic energies = -1970.0138667Ha Kinetic = -16.8269041Ha Electrostatic = -2.8163222Ha Exchange-correlation = 4.5496525Ha Spin polarization = 3.2201162Ha TDDFT excitation energy = 0.0243780Ha Total Energy Binding E Time Iter Ef -1981.862946Ha -11.8490796Ha 3429.8m 12 Df binding energy extrapolated to T=0K -11.8490794 Ha -322.42999 eV Diel. energy -0.033635 -0.033635 ============================================================================= DMol3/COSMO Results cosmo energy [Hartree atomic units] [eV] [kcal/mol] Total energy = -1981.862946 Total energy + OC corr. = -1981.862946 Dielectric (solvation) energy = -0.033635 -0.915 -21.11 Diel. energy + OC corr. = -0.033635 -0.915 -21.11 Surface area of cavity [au] = 1687.333 Total Volume of cavity [au] = 3745.805 Surface area of cavity [A**2] = 472.501362 Total Volume of cavity [A**3] = 555.071092 screening charge cosmo = 0.00001 corrected total = 0.00001 ============================================================================= Calculating forces for TDDFT excitation with energy 0.024378 Ha Using finite displacements Atom Coordinate Displ. (a0) Energy (Ha) 1 1 -0.010000 -1981.8629117 1 1 0.010000 -1981.8629268 1 2 -0.010000 -1981.8629218 1 2 0.010000 -1981.8629138 1 3 -0.010000 -1981.8629262 1 3 0.010000 -1981.8629202 2 1 -0.010000 -1981.8629232 2 1 0.010000 -1981.8629193 2 2 -0.010000 -1981.8629085 2 2 0.010000 -1981.8629222 2 3 -0.010000 -1981.8629307 2 3 0.010000 -1981.8629174 3 1 -0.010000 -1981.8629146 3 1 0.010000 -1981.8629231 3 2 -0.010000 -1981.8629211 3 2 0.010000 -1981.8629134 3 3 -0.010000 -1981.8629247 3 3 0.010000 -1981.8629247 4 1 -0.010000 -1981.8629336 4 1 0.010000 -1981.8629099 4 2 -0.010000 -1981.8629157 4 2 0.010000 -1981.8629181 4 3 -0.010000 -1981.8629128 4 3 0.010000 -1981.8629369 5 1 -0.010000 -1981.8629373 5 1 0.010000 -1981.8629055 5 2 -0.010000 -1981.8629290 5 2 0.010000 -1981.8629031 5 3 -0.010000 -1981.8629032 5 3 0.010000 -1981.8629324 6 1 -0.010000 -1981.8629149 6 1 0.010000 -1981.8629232 6 2 -0.010000 -1981.8629065 6 2 0.010000 -1981.8629267 6 3 -0.010000 -1981.8629300 6 3 0.010000 -1981.8629185 7 1 -0.010000 -1981.8629464 7 1 0.010000 -1981.8629075 7 2 -0.010000 -1981.8629640 7 2 0.010000 -1981.8628769 7 3 -0.010000 -1981.8628882 7 3 0.010000 -1981.8629571 8 1 -0.010000 -1981.8629532 8 1 0.010000 -1981.8629115 8 2 -0.010000 -1981.8628633 8 2 0.010000 -1981.8629497 8 3 -0.010000 -1981.8629805 8 3 0.010000 -1981.8628725 9 1 -0.010000 -1981.8629488 9 1 0.010000 -1981.8629229 9 2 -0.010000 -1981.8629028 9 2 0.010000 -1981.8629242 9 3 -0.010000 -1981.8629156 9 3 0.010000 -1981.8629630 10 1 -0.010000 -1981.8629303 10 1 0.010000 -1981.8629382 10 2 -0.010000 -1981.8629193 10 2 0.010000 -1981.8629280 10 3 -0.010000 -1981.8628987 10 3 0.010000 -1981.8629658 11 1 -0.010000 -1981.8629540 11 1 0.010000 -1981.8629164 11 2 -0.010000 -1981.8629640 11 2 0.010000 -1981.8629076 11 3 -0.010000 -1981.8629722 11 3 0.010000 -1981.8629020 12 1 -0.010000 -1981.8628250 12 1 0.010000 -1981.8629978 12 2 -0.010000 -1981.8629069 12 2 0.010000 -1981.8629627 12 3 -0.010000 -1981.8628989 12 3 0.010000 -1981.8629711 13 1 -0.010000 -1981.8629422 13 1 0.010000 -1981.8628906 13 2 -0.010000 -1981.8629596 13 2 0.010000 -1981.8628826 13 3 -0.010000 -1981.8629379 13 3 0.010000 -1981.8629249 14 1 -0.010000 -1981.8629205 14 1 0.010000 -1981.8629161 14 2 -0.010000 -1981.8629022 14 2 0.010000 -1981.8629374 14 3 -0.010000 -1981.8629359 14 3 0.010000 -1981.8629232 15 1 -0.010000 -1981.8629370 15 1 0.010000 -1981.8629050 15 2 -0.010000 -1981.8629098 15 2 0.010000 -1981.8629376 15 3 -0.010000 -1981.8629027 15 3 0.010000 -1981.8629437 16 1 -0.010000 -1981.8629180 16 1 0.010000 -1981.8629162 16 2 -0.010000 -1981.8629233 16 2 0.010000 -1981.8629099 16 3 -0.010000 -1981.8629171 16 3 0.010000 -1981.8629310 17 1 -0.010000 -1981.8629237 17 1 0.010000 -1981.8629061 17 2 -0.010000 -1981.8629118 17 2 0.010000 -1981.8629197 17 3 -0.010000 -1981.8629293 17 3 0.010000 -1981.8629231 18 1 -0.010000 -1981.8629203 18 1 0.010000 -1981.8629221 18 2 -0.010000 -1981.8629156 18 2 0.010000 -1981.8629190 18 3 -0.010000 -1981.8629392 18 3 0.010000 -1981.8629185 19 1 -0.010000 -1981.8629102 19 1 0.010000 -1981.8629247 19 2 -0.010000 -1981.8629254 19 2 0.010000 -1981.8629129 19 3 -0.010000 -1981.8629170 19 3 0.010000 -1981.8629363 20 1 -0.010000 -1981.8629092 20 1 0.010000 -1981.8629246 20 2 -0.010000 -1981.8629280 20 2 0.010000 -1981.8629056 20 3 -0.010000 -1981.8629292 20 3 0.010000 -1981.8629473 21 1 -0.010000 -1981.8629066 21 1 0.010000 -1981.8629337 21 2 -0.010000 -1981.8629283 21 2 0.010000 -1981.8629130 21 3 -0.010000 -1981.8629225 21 3 0.010000 -1981.8629195 22 1 -0.010000 -1981.8629251 22 1 0.010000 -1981.8629119 22 2 -0.010000 -1981.8629119 22 2 0.010000 -1981.8629349 22 3 -0.010000 -1981.8629085 22 3 0.010000 -1981.8629308 23 1 -0.010000 -1981.8629090 23 1 0.010000 -1981.8629254 23 2 -0.010000 -1981.8629223 23 2 0.010000 -1981.8629181 23 3 -0.010000 -1981.8629306 23 3 0.010000 -1981.8629132 24 1 -0.010000 -1981.8629337 24 1 0.010000 -1981.8629052 24 2 -0.010000 -1981.8629167 24 2 0.010000 -1981.8629209 24 3 -0.010000 -1981.8629158 24 3 0.010000 -1981.8629221 25 1 -0.010000 -1981.8629047 25 1 0.010000 -1981.8629308 25 2 -0.010000 -1981.8629335 25 2 0.010000 -1981.8629128 25 3 -0.010000 -1981.8629424 25 3 0.010000 -1981.8628966 26 1 -0.010000 -1981.8629389 26 1 0.010000 -1981.8629319 26 2 -0.010000 -1981.8629453 26 2 0.010000 -1981.8629393 26 3 -0.010000 -1981.8629340 26 3 0.010000 -1981.8629384 27 1 -0.010000 -1981.8629431 27 1 0.010000 -1981.8629426 27 2 -0.010000 -1981.8629316 27 2 0.010000 -1981.8629320 27 3 -0.010000 -1981.8629384 27 3 0.010000 -1981.8629387 28 1 -0.010000 -1981.8629368 28 1 0.010000 -1981.8629331 28 2 -0.010000 -1981.8629308 28 2 0.010000 -1981.8629395 28 3 -0.010000 -1981.8629456 28 3 0.010000 -1981.8629399 29 1 -0.010000 -1981.8629421 29 1 0.010000 -1981.8629436 29 2 -0.010000 -1981.8629345 29 2 0.010000 -1981.8629303 29 3 -0.010000 -1981.8629408 29 3 0.010000 -1981.8629247 30 1 -0.010000 -1981.8629363 30 1 0.010000 -1981.8629341 30 2 -0.010000 -1981.8629387 30 2 0.010000 -1981.8629330 30 3 -0.010000 -1981.8629407 30 3 0.010000 -1981.8629450 31 1 -0.010000 -1981.8629337 31 1 0.010000 -1981.8629352 31 2 -0.010000 -1981.8629414 31 2 0.010000 -1981.8629396 31 3 -0.010000 -1981.8629409 31 3 0.010000 -1981.8629324 32 1 -0.010000 -1981.8629283 32 1 0.010000 -1981.8629338 32 2 -0.010000 -1981.8629363 32 2 0.010000 -1981.8629380 32 3 -0.010000 -1981.8629410 32 3 0.010000 -1981.8629408 33 1 -0.010000 -1981.8629451 33 1 0.010000 -1981.8629441 33 2 -0.010000 -1981.8629295 33 2 0.010000 -1981.8629360 33 3 -0.010000 -1981.8629383 33 3 0.010000 -1981.8629457 34 1 -0.010000 -1981.8629424 34 1 0.010000 -1981.8629283 34 2 -0.010000 -1981.8629373 34 2 0.010000 -1981.8629449 34 3 -0.010000 -1981.8629353 34 3 0.010000 -1981.8629391 35 1 -0.010000 -1981.8629362 35 1 0.010000 -1981.8629273 35 2 -0.010000 -1981.8629355 35 2 0.010000 -1981.8629392 35 3 -0.010000 -1981.8629493 35 3 0.010000 -1981.8629386 36 1 -0.010000 -1981.8629400 36 1 0.010000 -1981.8629449 36 2 -0.010000 -1981.8629369 36 2 0.010000 -1981.8629326 36 3 -0.010000 -1981.8629343 36 3 0.010000 -1981.8629352 37 1 -0.010000 -1981.8629364 37 1 0.010000 -1981.8629345 37 2 -0.010000 -1981.8629450 37 2 0.010000 -1981.8629401 37 3 -0.010000 -1981.8629324 37 3 0.010000 -1981.8629364 38 1 -0.010000 -1981.8629323 38 1 0.010000 -1981.8629337 38 2 -0.010000 -1981.8629367 38 2 0.010000 -1981.8629372 38 3 -0.010000 -1981.8629456 38 3 0.010000 -1981.8629400 39 1 -0.010000 -1981.8629452 39 1 0.010000 -1981.8629398 39 2 -0.010000 -1981.8629376 39 2 0.010000 -1981.8629323 39 3 -0.010000 -1981.8629353 39 3 0.010000 -1981.8629360 40 1 -0.010000 -1981.8629368 40 1 0.010000 -1981.8629356 40 2 -0.010000 -1981.8629436 40 2 0.010000 -1981.8629425 40 3 -0.010000 -1981.8629364 40 3 0.010000 -1981.8629325 41 1 -0.010000 -1981.8629056 41 1 0.010000 -1981.8629305 41 2 -0.010000 -1981.8629229 41 2 0.010000 -1981.8629096 41 3 -0.010000 -1981.8629319 41 3 0.010000 -1981.8629147 42 1 -0.010000 -1981.8629236 42 1 0.010000 -1981.8629508 42 2 -0.010000 -1981.8629076 42 2 0.010000 -1981.8629447 42 3 -0.010000 -1981.8629533 42 3 0.010000 -1981.8628924 43 1 -0.010000 -1981.8629323 43 1 0.010000 -1981.8628841 43 2 -0.010000 -1981.8629222 43 2 0.010000 -1981.8629158 43 3 -0.010000 -1981.8629025 43 3 0.010000 -1981.8629188 44 1 -0.010000 -1981.8629045 44 1 0.010000 -1981.8629233 44 2 -0.010000 -1981.8629523 44 2 0.010000 -1981.8629417 44 3 -0.010000 -1981.8629237 44 3 0.010000 -1981.8629447 45 1 -0.010000 -1981.8629086 45 1 0.010000 -1981.8629093 45 2 -0.010000 -1981.8629522 45 2 0.010000 -1981.8629161 45 3 -0.010000 -1981.8629120 45 3 0.010000 -1981.8629248 46 1 -0.010000 -1981.8629244 46 1 0.010000 -1981.8629010 46 2 -0.010000 -1981.8629242 46 2 0.010000 -1981.8629427 46 3 -0.010000 -1981.8629106 46 3 0.010000 -1981.8629451 47 1 -0.010000 -1981.8629097 47 1 0.010000 -1981.8629167 47 2 -0.010000 -1981.8629330 47 2 0.010000 -1981.8629328 47 3 -0.010000 -1981.8629117 47 3 0.010000 -1981.8629242 48 1 -0.010000 -1981.8629120 48 1 0.010000 -1981.8629078 48 2 -0.010000 -1981.8629267 48 2 0.010000 -1981.8629424 48 3 -0.010000 -1981.8629238 48 3 0.010000 -1981.8629125 49 1 -0.010000 -1981.8629087 49 1 0.010000 -1981.8629166 49 2 -0.010000 -1981.8629308 49 2 0.010000 -1981.8629356 49 3 -0.010000 -1981.8629220 49 3 0.010000 -1981.8629094 50 1 -0.010000 -1981.8629189 50 1 0.010000 -1981.8629179 50 2 -0.010000 -1981.8629249 50 2 0.010000 -1981.8629157 50 3 -0.010000 -1981.8629229 50 3 0.010000 -1981.8629169 51 1 -0.010000 -1981.8629421 51 1 0.010000 -1981.8629394 51 2 -0.010000 -1981.8629331 51 2 0.010000 -1981.8629284 51 3 -0.010000 -1981.8629297 51 3 0.010000 -1981.8629236 52 1 -0.010000 -1981.8629131 52 1 0.010000 -1981.8629255 52 2 -0.010000 -1981.8629340 52 2 0.010000 -1981.8629467 52 3 -0.010000 -1981.8629386 52 3 0.010000 -1981.8629413 53 1 -0.010000 -1981.8629347 53 1 0.010000 -1981.8629386 53 2 -0.010000 -1981.8629327 53 2 0.010000 -1981.8629352 53 3 -0.010000 -1981.8629437 53 3 0.010000 -1981.8629411 54 1 -0.010000 -1981.8629438 54 1 0.010000 -1981.8629370 54 2 -0.010000 -1981.8629362 54 2 0.010000 -1981.8629309 54 3 -0.010000 -1981.8629435 54 3 0.010000 -1981.8629321 55 1 -0.010000 -1981.8629228 55 1 0.010000 -1981.8629387 55 2 -0.010000 -1981.8629460 55 2 0.010000 -1981.8629361 55 3 -0.010000 -1981.8629344 55 3 0.010000 -1981.8629449 56 1 -0.010000 -1981.8629243 56 1 0.010000 -1981.8629289 56 2 -0.010000 -1981.8629454 56 2 0.010000 -1981.8629421 56 3 -0.010000 -1981.8629442 56 3 0.010000 -1981.8629414 57 1 -0.010000 -1981.8629400 57 1 0.010000 -1981.8629357 57 2 -0.010000 -1981.8629428 57 2 0.010000 -1981.8629408 57 3 -0.010000 -1981.8629372 57 3 0.010000 -1981.8629297 58 1 -0.010000 -1981.8629265 58 1 0.010000 -1981.8629275 58 2 -0.010000 -1981.8629427 58 2 0.010000 -1981.8629440 58 3 -0.010000 -1981.8629411 58 3 0.010000 -1981.8629445 59 1 -0.010000 -1981.8629367 59 1 0.010000 -1981.8629383 59 2 -0.010000 -1981.8629381 59 2 0.010000 -1981.8629446 59 3 -0.010000 -1981.8629294 59 3 0.010000 -1981.8629433 60 1 -0.010000 -1981.8629339 60 1 0.010000 -1981.8629345 60 2 -0.010000 -1981.8629342 60 2 0.010000 -1981.8629423 60 3 -0.010000 -1981.8629421 60 3 0.010000 -1981.8629415 61 1 -0.010000 -1981.8629416 61 1 0.010000 -1981.8629410 61 2 -0.010000 -1981.8629309 61 2 0.010000 -1981.8629315 61 3 -0.010000 -1981.8629429 61 3 0.010000 -1981.8629417 62 1 -0.010000 -1981.8629371 62 1 0.010000 -1981.8629374 62 2 -0.010000 -1981.8629410 62 2 0.010000 -1981.8629451 62 3 -0.010000 -1981.8629332 62 3 0.010000 -1981.8629345 ========================================= Done calculating TDDFT forces Excitation energy: 0.024378 Ha Ground state dissociation energy: -11.873458 Ha Total energy for optimization: -1981.862946 Ha df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df C -8.511729 -3.714224 -8.145621 -0.000753 0.000401 0.000297 df C -6.614129 -5.512855 -7.763160 0.000194 -0.000685 0.000666 df C -4.715615 -5.081892 -5.979224 -0.000424 0.000385 -0.000000 df C -4.691879 -2.852504 -4.548752 0.001186 -0.000118 -0.001208 df C -6.626966 -1.073265 -4.917872 0.001588 0.001299 -0.001460 df C -8.517382 -1.497958 -6.707868 -0.000417 -0.001010 0.000576 df C -2.695433 -2.314549 -2.620548 0.001945 0.004356 -0.003446 df C -2.562846 -4.069562 -0.632123 0.002088 -0.004316 0.005401 df O -3.489651 -6.123476 -0.122231 0.001292 -0.001069 -0.002371 df N -1.199188 -0.238992 -2.556363 -0.000396 -0.000436 -0.003353 df O -0.752501 -3.007124 1.649346 0.001879 0.002818 0.003511 df N 1.431379 -4.134007 1.437834 -0.008643 -0.002789 -0.003607 df C 3.421753 -3.212469 2.704419 0.002577 0.003852 0.000651 df C 3.560936 -0.708333 3.878954 0.000224 -0.001758 0.000635 df C 5.590394 -4.916824 2.749234 0.001603 -0.001389 -0.002048 df C 5.715755 0.791829 3.409757 0.000093 0.000669 -0.000697 df C 6.006494 3.116666 4.606078 0.000879 -0.000393 0.000307 df C 4.162380 3.958253 6.298934 -0.000088 -0.000169 0.001032 df C 2.003577 2.494240 6.750745 -0.000727 0.000621 -0.000968 df C 1.674342 0.189058 5.528735 -0.000767 0.001123 -0.000909 df C 7.425416 -4.661697 4.675517 -0.001357 0.000761 0.000153 df C 9.459221 -6.319133 4.790037 0.000658 -0.001152 -0.001117 df C 9.699635 -8.248933 2.998541 -0.000823 0.000210 0.000872 df C 7.891814 -8.526485 1.085676 0.001428 -0.000210 -0.000311 df C 5.844832 -6.888677 0.962077 -0.001303 0.001037 0.002290 df H -9.975324 -4.033670 -9.558245 0.000348 0.000300 -0.000219 df H -6.601021 -7.252014 -8.866833 0.000027 -0.000022 -0.000015 df H -3.232478 -6.484244 -5.694611 0.000187 -0.000431 0.000287 df H -6.651549 0.640501 -3.775731 -0.000074 0.000211 0.000805 df H -9.998087 -0.091373 -6.981227 0.000114 0.000283 -0.000216 df H 7.146915 0.133020 2.084746 -0.000077 0.000094 0.000424 df H 7.670510 4.266184 4.222455 -0.000277 -0.000081 0.000006 df H 4.396502 5.765201 7.257732 0.000051 -0.000326 -0.000371 df H 0.581413 3.141678 8.089425 0.000709 -0.000381 -0.000194 df H 0.013778 -0.957685 5.924270 0.000443 -0.000188 0.000534 df H 7.208231 -3.202050 6.107144 -0.000246 0.000212 -0.000048 df H 10.855871 -6.119539 6.287668 0.000100 0.000240 -0.000200 df H 11.303297 -9.536220 3.090898 -0.000070 -0.000027 0.000282 df H 8.102551 -10.008876 -0.325188 0.000270 0.000264 -0.000032 df H 4.469144 -7.049157 -0.556398 0.000060 0.000057 0.000198 df C -0.951706 0.501528 -7.195285 -0.001246 0.000664 0.000860 df N -1.411567 1.424973 -4.585462 -0.001360 -0.001852 0.003046 df S 0.332234 4.058169 -3.873450 0.002411 0.000324 -0.000815 df C -1.316795 5.215199 -1.185261 -0.000939 0.000529 -0.001053 df C 0.096811 6.120528 0.847253 -0.000035 0.001807 -0.000643 df C -1.154485 7.173244 2.915067 0.001172 -0.000927 -0.001724 df C -3.799136 7.322282 2.993122 -0.000352 0.000010 -0.000627 df C -5.173928 6.406777 0.909469 0.000208 -0.000782 0.000562 df C -3.957859 5.375837 -1.183511 -0.000396 -0.000239 0.000631 df C -5.142779 8.424881 5.240192 0.000047 0.000460 0.000305 df O -0.058597 5.791572 -6.002976 0.000137 0.000239 0.000306 df O 2.939376 3.488019 -3.144187 -0.000617 -0.000635 -0.000134 df H 0.384616 -1.086316 -7.154671 -0.000194 -0.000123 0.000131 df H -0.151011 2.049040 -8.310277 0.000337 0.000262 0.000572 df H -2.737374 -0.086671 -8.056455 -0.000792 0.000496 -0.000526 df H 2.146611 5.959639 0.828680 -0.000228 0.000163 0.000140 df H -0.052090 7.868540 4.511563 0.000216 0.000102 0.000374 df H -7.233202 6.494542 0.932566 -0.000051 -0.000069 -0.000171 df H -5.039853 4.674023 -2.787057 -0.000082 -0.000322 -0.000697 df H -6.757859 7.243542 5.793619 -0.000029 -0.000408 0.000034 df H -5.890776 10.315510 4.802006 0.000028 -0.000030 0.000061 df H -3.870991 8.606303 6.866830 -0.000014 -0.000208 -0.000065 Evaluating last optimization step: Predicted energy change = -0.003247 Ha Actual energy change = -0.001769 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 C -4.504213 -1.965483 -4.310477 2 C -3.500046 -2.917277 -4.108087 3 C -2.495396 -2.689221 -3.164069 4 C -2.482835 -1.509480 -2.407096 5 C -3.506839 -0.567947 -2.602426 6 C -4.507205 -0.792685 -3.549651 7 C -1.426361 -1.224807 -1.386734 8 C -1.356200 -2.153520 -0.334505 9 O -1.846644 -3.240404 -0.064682 10 N -0.634583 -0.126469 -1.352769 11 O -0.398207 -1.591302 0.872796 12 N 0.757453 -2.187622 0.760869 13 C 1.810713 -1.699965 1.431117 14 C 1.884366 -0.374833 2.052654 15 C 2.958309 -2.601871 1.454832 16 C 3.024647 0.419018 1.804366 17 C 3.178500 1.649269 2.437432 18 C 2.202637 2.094617 3.333253 19 C 1.060247 1.319895 3.572341 20 C 0.886023 0.100045 2.925681 21 C 3.929361 -2.466864 2.474177 22 C 5.005604 -3.343941 2.534778 23 C 5.132826 -4.365148 1.586760 24 C 4.176168 -4.512022 0.574515 25 C 3.092952 -3.645331 0.509109 26 H -5.278714 -2.134526 -5.058006 27 H -3.493110 -3.837600 -4.692126 28 H -1.710554 -3.431314 -3.013458 29 H -3.519848 0.338939 -1.998031 30 H -5.290760 -0.048352 -3.694306 31 H 3.781985 0.070391 1.103200 32 H 4.059059 2.257568 2.234427 33 H 2.326528 3.050813 3.840626 34 H 0.307671 1.662504 4.280739 35 H 0.007291 -0.506785 3.134989 36 H 3.814432 -1.694452 3.231761 37 H 5.744679 -3.238321 3.327291 38 H 5.981447 -5.046350 1.635633 39 H 4.287685 -5.296469 -0.172082 40 H 2.364969 -3.730253 -0.294433 41 C -0.503621 0.265397 -3.807581 42 N -0.746969 0.754063 -2.426522 43 S 0.175811 2.147490 -2.049741 44 C -0.696818 2.759765 -0.627213 45 C 0.051230 3.238844 0.448347 46 C -0.610927 3.795917 1.542587 47 C -2.010416 3.874785 1.583892 48 C -2.737925 3.390320 0.481270 49 C -2.094409 2.844771 -0.626287 50 C -2.721442 4.458255 2.772990 51 O -0.031008 3.064768 -3.176638 52 O 1.555451 1.845780 -1.663832 53 H 0.203530 -0.574854 -3.786089 54 H -0.079911 1.084305 -4.397609 55 H -1.448556 -0.045864 -4.263293 56 H 1.135937 3.153705 0.438518 57 H -0.027565 4.163852 2.387416 58 H -3.827646 3.436764 0.493493 59 H -2.666975 2.473387 -1.474847 60 H -3.576105 3.833117 3.065851 61 H -3.117265 5.458733 2.541112 62 H -2.048440 4.554260 3.633770 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.001923 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.362415 Norm of Displacement of Cartesian Coordinates: 2.244732 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 13 -1981.8629463 -0.0017691 0.008643 0.506023 Step 13 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.176914E-02 | 0.200000E-04 | Ha | No | <-- DELOC | |F|max | 0.864269E-02 | 0.211671E-02 | au | No | <-- DELOC | |dR|max | 0.506023E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC cubic simple grid used for COSMO Warning: small cosmo segm dist 15 359 676 9.0799 -4.3828 0.9576 0.0998 0.3894 Warning: small cosmo segm dist 22 566 644 6.2519 -8.7245 4.4999 0.1041 0.4336 Warning: small cosmo segm dist 24 644 566 6.2962 -8.7205 4.5940 0.1041 0.4698 Warning: small cosmo segm dist 25 676 359 9.0626 -4.3199 0.8820 0.0998 0.4202 Total Energy Binding E Cnvgnce Time Iter Ef -1981.829853Ha -11.8159863Ha 1.07E-02 3672.1m 1 Ef -1981.884056Ha -11.8701895Ha 8.51E-03 3672.2m 2 Ef -1981.884544Ha -11.8706775Ha 5.88E-03 3672.2m 3 Ef -1981.884631Ha -11.8707647Ha 1.91E-03 3672.2m 4 Ef -1981.884351Ha -11.8704838Ha 6.88E-04 3672.3m 5 Ef -1981.884290Ha -11.8704228Ha 2.46E-04 3672.3m 6 Ef -1981.884272Ha -11.8704056Ha 7.30E-05 3672.3m 7 Ef -1981.884269Ha -11.8704019Ha 3.84E-05 3672.3m 8 Ef -1981.884267Ha -11.8704004Ha 1.55E-05 3672.4m 9 Ef -1981.884267Ha -11.8703998Ha 7.53E-06 3672.4m 10 Message: SCF converged Smearing energy -kTS_e= -0.000003Ha Energy of Highest Occupied Molecular Orbital: -0.17763Ha -4.834eV Energy of Lowest Unoccupied Molecular Orbital: -0.15818Ha -4.304eV HOMO is orbital number 134 LUMO is orbital number 135 state eigenvalue occupation (au) (ev) 1 + 1 a -88.238975 -2401.106 2.000 2 + 2 a -18.801765 -511.622 2.000 3 + 3 a -18.800001 -511.574 2.000 4 + 4 a -18.768108 -510.706 2.000 5 + 5 a -18.766454 -510.661 2.000 6 + 6 a -14.085550 -383.287 2.000 7 + 7 a -14.072728 -382.939 2.000 8 + 8 a -14.026213 -381.673 2.000 9 + 9 a -10.038073 -273.150 2.000 10 + 10 a -9.974156 -271.411 2.000 11 + 11 a -9.927064 -270.129 2.000 12 + 12 a -9.924350 -270.055 2.000 13 + 13 a -9.917682 -269.874 2.000 14 + 14 a -9.913492 -269.760 2.000 15 + 15 a -9.907449 -269.596 2.000 16 + 16 a -9.905967 -269.555 2.000 17 + 17 a -9.902656 -269.465 2.000 18 + 18 a -9.902424 -269.459 2.000 19 + 19 a -9.901577 -269.436 2.000 20 + 20 a -9.897024 -269.312 2.000 21 + 21 a -9.896404 -269.295 2.000 22 + 22 a -9.895923 -269.282 2.000 23 + 23 a -9.895063 -269.258 2.000 24 + 24 a -9.893713 -269.222 2.000 25 + 25 a -9.893372 -269.212 2.000 26 + 26 a -9.893087 -269.205 2.000 27 + 27 a -9.883904 -268.955 2.000 28 + 28 a -9.882673 -268.921 2.000 29 + 29 a -9.882576 -268.919 2.000 30 + 30 a -9.881920 -268.901 2.000 31 + 31 a -9.881600 -268.892 2.000 32 + 32 a -9.881436 -268.888 2.000 33 + 33 a -9.880977 -268.875 2.000 34 + 34 a -9.880849 -268.872 2.000 35 + 35 a -9.880140 -268.852 2.000 36 + 36 a -9.879190 -268.827 2.000 37 + 37 a -9.876666 -268.758 2.000 38 + 38 a -7.841741 -213.385 2.000 39 + 39 a -5.862668 -159.531 2.000 40 + 40 a -5.861229 -159.492 2.000 41 + 41 a -5.860030 -159.460 2.000 42 + 42 a -1.044687 -28.427 2.000 43 + 43 a -1.033433 -28.121 2.000 44 + 44 a -0.991426 -26.978 2.000 45 + 45 a -0.960801 -26.145 2.000 46 + 46 a -0.934080 -25.418 2.000 47 + 47 a -0.824422 -22.434 2.000 48 + 48 a -0.802732 -21.843 2.000 49 + 49 a -0.800232 -21.775 2.000 50 + 50 a -0.790159 -21.501 2.000 51 + 51 a -0.775507 -21.103 2.000 52 + 52 a -0.753307 -20.499 2.000 53 + 53 a -0.730850 -19.887 2.000 54 + 54 a -0.716370 -19.493 2.000 55 + 55 a -0.692621 -18.847 2.000 56 + 56 a -0.690002 -18.776 2.000 57 + 57 a -0.687242 -18.701 2.000 58 + 58 a -0.679115 -18.480 2.000 59 + 59 a -0.677208 -18.428 2.000 60 + 60 a -0.674855 -18.364 2.000 61 + 61 a -0.670701 -18.251 2.000 62 + 62 a -0.661798 -18.008 2.000 63 + 63 a -0.631141 -17.174 2.000 64 + 64 a -0.585273 -15.926 2.000 65 + 65 a -0.577099 -15.704 2.000 66 + 66 a -0.567640 -15.446 2.000 67 + 67 a -0.566489 -15.415 2.000 68 + 68 a -0.560499 -15.252 2.000 69 + 69 a -0.550010 -14.967 2.000 70 + 70 a -0.544903 -14.828 2.000 71 + 71 a -0.536873 -14.609 2.000 72 + 72 a -0.535960 -14.584 2.000 73 + 73 a -0.514117 -13.990 2.000 74 + 74 a -0.511649 -13.923 2.000 75 + 75 a -0.497726 -13.544 2.000 76 + 76 a -0.485973 -13.224 2.000 77 + 77 a -0.478045 -13.008 2.000 78 + 78 a -0.472588 -12.860 2.000 79 + 79 a -0.465531 -12.668 2.000 80 + 80 a -0.453863 -12.350 2.000 81 + 81 a -0.446440 -12.148 2.000 82 + 82 a -0.437070 -11.893 2.000 83 + 83 a -0.433784 -11.804 2.000 84 + 84 a -0.431432 -11.740 2.000 85 + 85 a -0.428400 -11.657 2.000 86 + 86 a -0.423240 -11.517 2.000 87 + 87 a -0.419557 -11.417 2.000 88 + 88 a -0.414585 -11.281 2.000 89 + 89 a -0.409462 -11.142 2.000 90 + 90 a -0.404603 -11.010 2.000 91 + 91 a -0.401732 -10.932 2.000 92 + 92 a -0.398904 -10.855 2.000 93 + 93 a -0.397271 -10.810 2.000 94 + 94 a -0.391545 -10.654 2.000 95 + 95 a -0.388911 -10.583 2.000 96 + 96 a -0.384107 -10.452 2.000 97 + 97 a -0.383207 -10.428 2.000 98 + 98 a -0.381130 -10.371 2.000 99 + 99 a -0.379760 -10.334 2.000 100 + 100 a -0.376870 -10.255 2.000 101 + 101 a -0.372395 -10.133 2.000 102 + 102 a -0.371118 -10.099 2.000 103 + 103 a -0.363105 -9.881 2.000 104 + 104 a -0.352907 -9.603 2.000 105 + 105 a -0.345265 -9.395 2.000 106 + 106 a -0.343893 -9.358 2.000 107 + 107 a -0.340840 -9.275 2.000 108 + 108 a -0.333110 -9.064 2.000 109 + 109 a -0.330518 -8.994 2.000 110 + 110 a -0.330081 -8.982 2.000 111 + 111 a -0.326757 -8.892 2.000 112 + 112 a -0.322009 -8.762 2.000 113 + 113 a -0.316514 -8.613 2.000 114 + 114 a -0.315329 -8.581 2.000 115 + 115 a -0.310268 -8.443 2.000 116 + 116 a -0.307325 -8.363 2.000 117 + 117 a -0.304829 -8.295 2.000 118 + 118 a -0.300937 -8.189 2.000 119 + 119 a -0.298726 -8.129 2.000 120 + 120 a -0.298125 -8.112 2.000 121 + 121 a -0.292776 -7.967 2.000 122 + 122 a -0.285426 -7.767 2.000 123 + 123 a -0.278079 -7.567 2.000 124 + 124 a -0.259570 -7.063 2.000 125 + 125 a -0.249976 -6.802 2.000 126 + 126 a -0.245448 -6.679 2.000 127 + 127 a -0.244152 -6.644 2.000 128 + 128 a -0.241463 -6.571 2.000 129 + 129 a -0.234197 -6.373 2.000 130 + 130 a -0.232682 -6.332 2.000 131 + 131 a -0.229572 -6.247 2.000 132 + 132 a -0.226894 -6.174 2.000 133 + 133 a -0.211284 -5.749 2.000 134 + 134 a -0.177628 -4.834 2.000 135 + 135 a -0.158184 -4.304 0.000 136 + 136 a -0.077532 -2.110 0.000 137 + 137 a -0.074315 -2.022 0.000 138 + 138 a -0.063672 -1.733 0.000 139 + 139 a -0.055321 -1.505 0.000 140 + 140 a -0.054094 -1.472 0.000 141 + 141 a -0.046225 -1.258 0.000 142 + 142 a -0.042004 -1.143 0.000 143 + 143 a -0.030201 -0.822 0.000 144 + 144 a -0.015514 -0.422 0.000 145 + 145 a 0.004187 0.114 0.000 Orbital occupation is: 134 a ( 2) Total number electrons: 268.0 Optical excitations Iteration: 1, roots left: 2, convergence: 2.00E+00 at root: 1, time: 3672.5m Iteration: 2, roots left: 2, convergence: 1.73E-04 at root: 2, time: 3672.5m Iteration: 3, roots left: 1, convergence: 1.51E-05 at root: 2, time: 3672.6m Iteration: 4, roots left: 0, convergence: 4.68E-06 at root: 2, time: 3672.6m TDDFT excitations singlet_alda Summary of 2 lowest TDDFT excitations: singlet_alda From To TD-ex[eV] KS-ex[eV] TD-ex[nm] KS-ex[nm] [Ha] f_osc 134 -> 135 0.54 0.53 2302. 2343. 0.019797 0.000064 133 -> 135 1.48 1.44 838. 858. 0.054399 0.000302 df binding energy -11.8506027Ha -322.47144eV -7436.514kcal/mol Energy components: Sum of atomic energies = -1970.0138667Ha Kinetic = -16.8426731Ha Electrostatic = -2.7976341Ha Exchange-correlation = 4.5497915Ha Spin polarization = 3.2201162Ha TDDFT excitation energy = 0.0197968Ha Total Energy Binding E Time Iter Ef -1981.864469Ha -11.8506027Ha 3672.7m 11 Df binding energy extrapolated to T=0K -11.8506014 Ha -322.47141 eV Diel. energy -0.033503 -0.033503 ============================================================================= DMol3/COSMO Results cosmo energy [Hartree atomic units] [eV] [kcal/mol] Total energy = -1981.864469 Total energy + OC corr. = -1981.864469 Dielectric (solvation) energy = -0.033503 -0.912 -21.02 Diel. energy + OC corr. = -0.033503 -0.912 -21.02 Surface area of cavity [au] = 1677.327 Total Volume of cavity [au] = 3725.252 Surface area of cavity [A**2] = 469.699361 Total Volume of cavity [A**3] = 552.025422 screening charge cosmo = 0.00000 corrected total = 0.00000 ============================================================================= Calculating forces for TDDFT excitation with energy 0.019797 Ha Using finite displacements Atom Coordinate Displ. (a0) Energy (Ha) 1 1 -0.010000 -1981.8644346 1 1 0.010000 -1981.8644434 1 2 -0.010000 -1981.8644395 1 2 0.010000 -1981.8644417 1 3 -0.010000 -1981.8644321 1 3 0.010000 -1981.8644505 2 1 -0.010000 -1981.8644419 2 1 0.010000 -1981.8644409 2 2 -0.010000 -1981.8644406 2 2 0.010000 -1981.8644388 2 3 -0.010000 -1981.8644371 2 3 0.010000 -1981.8644517 3 1 -0.010000 -1981.8644455 3 1 0.010000 -1981.8644380 3 2 -0.010000 -1981.8644445 3 2 0.010000 -1981.8644384 3 3 -0.010000 -1981.8644464 3 3 0.010000 -1981.8644501 4 1 -0.010000 -1981.8644518 4 1 0.010000 -1981.8644381 4 2 -0.010000 -1981.8644361 4 2 0.010000 -1981.8644446 4 3 -0.010000 -1981.8644730 4 3 0.010000 -1981.8644203 5 1 -0.010000 -1981.8644484 5 1 0.010000 -1981.8644397 5 2 -0.010000 -1981.8644505 5 2 0.010000 -1981.8644271 5 3 -0.010000 -1981.8644382 5 3 0.010000 -1981.8644523 6 1 -0.010000 -1981.8644348 6 1 0.010000 -1981.8644494 6 2 -0.010000 -1981.8644382 6 2 0.010000 -1981.8644408 6 3 -0.010000 -1981.8644495 6 3 0.010000 -1981.8644432 7 1 -0.010000 -1981.8644800 7 1 0.010000 -1981.8644175 7 2 -0.010000 -1981.8644271 7 2 0.010000 -1981.8644589 7 3 -0.010000 -1981.8644708 7 3 0.010000 -1981.8644140 8 1 -0.010000 -1981.8644797 8 1 0.010000 -1981.8644292 8 2 -0.010000 -1981.8644568 8 2 0.010000 -1981.8644060 8 3 -0.010000 -1981.8644023 8 3 0.010000 -1981.8644890 9 1 -0.010000 -1981.8644384 9 1 0.010000 -1981.8644752 9 2 -0.010000 -1981.8644098 9 2 0.010000 -1981.8644708 9 3 -0.010000 -1981.8644792 9 3 0.010000 -1981.8644422 10 1 -0.010000 -1981.8644282 10 1 0.010000 -1981.8644825 10 2 -0.010000 -1981.8644748 10 2 0.010000 -1981.8644185 10 3 -0.010000 -1981.8644221 10 3 0.010000 -1981.8644854 11 1 -0.010000 -1981.8644720 11 1 0.010000 -1981.8644179 11 2 -0.010000 -1981.8644427 11 2 0.010000 -1981.8644694 11 3 -0.010000 -1981.8644759 11 3 0.010000 -1981.8644448 12 1 -0.010000 -1981.8643968 12 1 0.010000 -1981.8644699 12 2 -0.010000 -1981.8644698 12 2 0.010000 -1981.8644444 12 3 -0.010000 -1981.8644376 12 3 0.010000 -1981.8644787 13 1 -0.010000 -1981.8644283 13 1 0.010000 -1981.8644445 13 2 -0.010000 -1981.8644534 13 2 0.010000 -1981.8644310 13 3 -0.010000 -1981.8644710 13 3 0.010000 -1981.8644310 14 1 -0.010000 -1981.8644302 14 1 0.010000 -1981.8644523 14 2 -0.010000 -1981.8644361 14 2 0.010000 -1981.8644483 14 3 -0.010000 -1981.8644391 14 3 0.010000 -1981.8644632 15 1 -0.010000 -1981.8644496 15 1 0.010000 -1981.8644333 15 2 -0.010000 -1981.8644348 15 2 0.010000 -1981.8644563 15 3 -0.010000 -1981.8644362 15 3 0.010000 -1981.8644508 16 1 -0.010000 -1981.8644565 16 1 0.010000 -1981.8644244 16 2 -0.010000 -1981.8644539 16 2 0.010000 -1981.8644244 16 3 -0.010000 -1981.8644393 16 3 0.010000 -1981.8644554 17 1 -0.010000 -1981.8644529 17 1 0.010000 -1981.8644302 17 2 -0.010000 -1981.8644330 17 2 0.010000 -1981.8644390 17 3 -0.010000 -1981.8644492 17 3 0.010000 -1981.8644493 18 1 -0.010000 -1981.8644471 18 1 0.010000 -1981.8644367 18 2 -0.010000 -1981.8644462 18 2 0.010000 -1981.8644319 18 3 -0.010000 -1981.8644449 18 3 0.010000 -1981.8644560 19 1 -0.010000 -1981.8644248 19 1 0.010000 -1981.8644544 19 2 -0.010000 -1981.8644272 19 2 0.010000 -1981.8644520 19 3 -0.010000 -1981.8644510 19 3 0.010000 -1981.8644464 20 1 -0.010000 -1981.8644326 20 1 0.010000 -1981.8644426 20 2 -0.010000 -1981.8644419 20 2 0.010000 -1981.8644353 20 3 -0.010000 -1981.8644578 20 3 0.010000 -1981.8644376 21 1 -0.010000 -1981.8644537 21 1 0.010000 -1981.8644309 21 2 -0.010000 -1981.8644492 21 2 0.010000 -1981.8644404 21 3 -0.010000 -1981.8644558 21 3 0.010000 -1981.8644298 22 1 -0.010000 -1981.8644366 22 1 0.010000 -1981.8644426 22 2 -0.010000 -1981.8644399 22 2 0.010000 -1981.8644533 22 3 -0.010000 -1981.8644525 22 3 0.010000 -1981.8644315 23 1 -0.010000 -1981.8644429 23 1 0.010000 -1981.8644356 23 2 -0.010000 -1981.8644579 23 2 0.010000 -1981.8644282 23 3 -0.010000 -1981.8644405 23 3 0.010000 -1981.8644456 24 1 -0.010000 -1981.8644276 24 1 0.010000 -1981.8644557 24 2 -0.010000 -1981.8644357 24 2 0.010000 -1981.8644507 24 3 -0.010000 -1981.8644349 24 3 0.010000 -1981.8644462 25 1 -0.010000 -1981.8644323 25 1 0.010000 -1981.8644444 25 2 -0.010000 -1981.8644579 25 2 0.010000 -1981.8644356 25 3 -0.010000 -1981.8644394 25 3 0.010000 -1981.8644418 26 1 -0.010000 -1981.8644590 26 1 0.010000 -1981.8644571 26 2 -0.010000 -1981.8644650 26 2 0.010000 -1981.8644644 26 3 -0.010000 -1981.8644580 26 3 0.010000 -1981.8644580 27 1 -0.010000 -1981.8644644 27 1 0.010000 -1981.8644675 27 2 -0.010000 -1981.8644536 27 2 0.010000 -1981.8644567 27 3 -0.010000 -1981.8644630 27 3 0.010000 -1981.8644595 28 1 -0.010000 -1981.8644560 28 1 0.010000 -1981.8644587 28 2 -0.010000 -1981.8644595 28 2 0.010000 -1981.8644555 28 3 -0.010000 -1981.8644682 28 3 0.010000 -1981.8644621 29 1 -0.010000 -1981.8644679 29 1 0.010000 -1981.8644626 29 2 -0.010000 -1981.8644549 29 2 0.010000 -1981.8644547 29 3 -0.010000 -1981.8644571 29 3 0.010000 -1981.8644636 30 1 -0.010000 -1981.8644566 30 1 0.010000 -1981.8644587 30 2 -0.010000 -1981.8644584 30 2 0.010000 -1981.8644578 30 3 -0.010000 -1981.8644630 30 3 0.010000 -1981.8644673 31 1 -0.010000 -1981.8644564 31 1 0.010000 -1981.8644575 31 2 -0.010000 -1981.8644701 31 2 0.010000 -1981.8644562 31 3 -0.010000 -1981.8644586 31 3 0.010000 -1981.8644579 32 1 -0.010000 -1981.8644544 32 1 0.010000 -1981.8644601 32 2 -0.010000 -1981.8644558 32 2 0.010000 -1981.8644602 32 3 -0.010000 -1981.8644609 32 3 0.010000 -1981.8644687 33 1 -0.010000 -1981.8644636 33 1 0.010000 -1981.8644663 33 2 -0.010000 -1981.8644508 33 2 0.010000 -1981.8644589 33 3 -0.010000 -1981.8644595 33 3 0.010000 -1981.8644694 34 1 -0.010000 -1981.8644564 34 1 0.010000 -1981.8644579 34 2 -0.010000 -1981.8644612 34 2 0.010000 -1981.8644652 34 3 -0.010000 -1981.8644531 34 3 0.010000 -1981.8644666 35 1 -0.010000 -1981.8644501 35 1 0.010000 -1981.8644540 35 2 -0.010000 -1981.8644589 35 2 0.010000 -1981.8644598 35 3 -0.010000 -1981.8644604 35 3 0.010000 -1981.8644635 36 1 -0.010000 -1981.8644706 36 1 0.010000 -1981.8644600 36 2 -0.010000 -1981.8644548 36 2 0.010000 -1981.8644607 36 3 -0.010000 -1981.8644548 36 3 0.010000 -1981.8644577 37 1 -0.010000 -1981.8644534 37 1 0.010000 -1981.8644611 37 2 -0.010000 -1981.8644694 37 2 0.010000 -1981.8644617 37 3 -0.010000 -1981.8644573 37 3 0.010000 -1981.8644582 38 1 -0.010000 -1981.8644539 38 1 0.010000 -1981.8644563 38 2 -0.010000 -1981.8644619 38 2 0.010000 -1981.8644570 38 3 -0.010000 -1981.8644677 38 3 0.010000 -1981.8644627 39 1 -0.010000 -1981.8644621 39 1 0.010000 -1981.8644674 39 2 -0.010000 -1981.8644601 39 2 0.010000 -1981.8644555 39 3 -0.010000 -1981.8644590 39 3 0.010000 -1981.8644557 40 1 -0.010000 -1981.8644605 40 1 0.010000 -1981.8644550 40 2 -0.010000 -1981.8644624 40 2 0.010000 -1981.8644679 40 3 -0.010000 -1981.8644575 40 3 0.010000 -1981.8644565 41 1 -0.010000 -1981.8644296 41 1 0.010000 -1981.8644507 41 2 -0.010000 -1981.8644396 41 2 0.010000 -1981.8644397 41 3 -0.010000 -1981.8644474 41 3 0.010000 -1981.8644438 42 1 -0.010000 -1981.8644655 42 1 0.010000 -1981.8644521 42 2 -0.010000 -1981.8644444 42 2 0.010000 -1981.8644526 42 3 -0.010000 -1981.8644647 42 3 0.010000 -1981.8644259 43 1 -0.010000 -1981.8644259 43 1 0.010000 -1981.8644386 43 2 -0.010000 -1981.8644319 43 2 0.010000 -1981.8644505 43 3 -0.010000 -1981.8644267 43 3 0.010000 -1981.8644405 44 1 -0.010000 -1981.8644344 44 1 0.010000 -1981.8644395 44 2 -0.010000 -1981.8644486 44 2 0.010000 -1981.8644673 44 3 -0.010000 -1981.8644339 44 3 0.010000 -1981.8644523 45 1 -0.010000 -1981.8644380 45 1 0.010000 -1981.8644247 45 2 -0.010000 -1981.8644684 45 2 0.010000 -1981.8644418 45 3 -0.010000 -1981.8644436 45 3 0.010000 -1981.8644341 46 1 -0.010000 -1981.8644343 46 1 0.010000 -1981.8644370 46 2 -0.010000 -1981.8644407 46 2 0.010000 -1981.8644692 46 3 -0.010000 -1981.8644495 46 3 0.010000 -1981.8644230 47 1 -0.010000 -1981.8644378 47 1 0.010000 -1981.8644345 47 2 -0.010000 -1981.8644542 47 2 0.010000 -1981.8644539 47 3 -0.010000 -1981.8644481 47 3 0.010000 -1981.8644316 48 1 -0.010000 -1981.8644321 48 1 0.010000 -1981.8644318 48 2 -0.010000 -1981.8644567 48 2 0.010000 -1981.8644534 48 3 -0.010000 -1981.8644436 48 3 0.010000 -1981.8644346 49 1 -0.010000 -1981.8644399 49 1 0.010000 -1981.8644306 49 2 -0.010000 -1981.8644405 49 2 0.010000 -1981.8644697 49 3 -0.010000 -1981.8644389 49 3 0.010000 -1981.8644339 50 1 -0.010000 -1981.8644349 50 1 0.010000 -1981.8644455 50 2 -0.010000 -1981.8644422 50 2 0.010000 -1981.8644418 50 3 -0.010000 -1981.8644352 50 3 0.010000 -1981.8644475 51 1 -0.010000 -1981.8644732 51 1 0.010000 -1981.8644544 51 2 -0.010000 -1981.8644655 51 2 0.010000 -1981.8644418 51 3 -0.010000 -1981.8644535 51 3 0.010000 -1981.8644456 52 1 -0.010000 -1981.8644406 52 1 0.010000 -1981.8644453 52 2 -0.010000 -1981.8644567 52 2 0.010000 -1981.8644698 52 3 -0.010000 -1981.8644634 52 3 0.010000 -1981.8644607 53 1 -0.010000 -1981.8644592 53 1 0.010000 -1981.8644573 53 2 -0.010000 -1981.8644512 53 2 0.010000 -1981.8644618 53 3 -0.010000 -1981.8644669 53 3 0.010000 -1981.8644613 54 1 -0.010000 -1981.8644663 54 1 0.010000 -1981.8644580 54 2 -0.010000 -1981.8644536 54 2 0.010000 -1981.8644595 54 3 -0.010000 -1981.8644591 54 3 0.010000 -1981.8644608 55 1 -0.010000 -1981.8644534 55 1 0.010000 -1981.8644541 55 2 -0.010000 -1981.8644647 55 2 0.010000 -1981.8644622 55 3 -0.010000 -1981.8644550 55 3 0.010000 -1981.8644691 56 1 -0.010000 -1981.8644476 56 1 0.010000 -1981.8644508 56 2 -0.010000 -1981.8644650 56 2 0.010000 -1981.8644654 56 3 -0.010000 -1981.8644652 56 3 0.010000 -1981.8644643 57 1 -0.010000 -1981.8644618 57 1 0.010000 -1981.8644600 57 2 -0.010000 -1981.8644679 57 2 0.010000 -1981.8644612 57 3 -0.010000 -1981.8644546 57 3 0.010000 -1981.8644550 58 1 -0.010000 -1981.8644533 58 1 0.010000 -1981.8644456 58 2 -0.010000 -1981.8644665 58 2 0.010000 -1981.8644642 58 3 -0.010000 -1981.8644620 58 3 0.010000 -1981.8644674 59 1 -0.010000 -1981.8644623 59 1 0.010000 -1981.8644585 59 2 -0.010000 -1981.8644638 59 2 0.010000 -1981.8644646 59 3 -0.010000 -1981.8644540 59 3 0.010000 -1981.8644532 60 1 -0.010000 -1981.8644562 60 1 0.010000 -1981.8644516 60 2 -0.010000 -1981.8644619 60 2 0.010000 -1981.8644620 60 3 -0.010000 -1981.8644656 60 3 0.010000 -1981.8644638 61 1 -0.010000 -1981.8644653 61 1 0.010000 -1981.8644638 61 2 -0.010000 -1981.8644542 61 2 0.010000 -1981.8644509 61 3 -0.010000 -1981.8644651 61 3 0.010000 -1981.8644632 62 1 -0.010000 -1981.8644618 62 1 0.010000 -1981.8644597 62 2 -0.010000 -1981.8644635 62 2 0.010000 -1981.8644669 62 3 -0.010000 -1981.8644570 62 3 0.010000 -1981.8644533 ========================================= Done calculating TDDFT forces Excitation energy: 0.019797 Ha Ground state dissociation energy: -11.870400 Ha Total energy for optimization: -1981.864469 Ha df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df C -8.468668 -3.606577 -8.149611 -0.000440 -0.000109 -0.000919 df C -6.577618 -5.411452 -7.768215 0.000054 0.000091 -0.000730 df C -4.738996 -5.038115 -5.908050 0.000373 0.000305 -0.000183 df C -4.757638 -2.854563 -4.407159 0.000682 -0.000423 0.002634 df C -6.670914 -1.055044 -4.800086 0.000435 0.001172 -0.000703 df C -8.510800 -1.428019 -6.654946 -0.000732 -0.000133 0.000311 df C -2.778998 -2.363058 -2.447316 0.003127 -0.001591 0.002839 df C -2.745755 -4.047266 -0.420505 0.002526 0.002541 -0.004334 df O -3.813983 -5.995858 0.227000 -0.001838 -0.003046 0.001850 df N -1.199784 -0.347884 -2.409907 -0.002715 0.002815 -0.003163 df O -0.787990 -2.995199 1.777752 0.002703 -0.001338 0.001553 df N 1.372730 -4.122222 1.491822 -0.003654 0.001269 -0.002054 df C 3.377585 -3.215952 2.743411 -0.000807 0.001120 0.002001 df C 3.513042 -0.708124 3.908763 -0.001106 -0.000609 -0.001207 df C 5.571819 -4.880473 2.684803 0.000814 -0.001075 -0.000731 df C 5.629950 0.828266 3.376168 0.001609 0.001473 -0.000804 df C 5.901405 3.165272 4.549236 0.001136 -0.000300 -0.000004 df C 4.081262 3.977975 6.283463 0.000520 0.000716 -0.000555 df C 1.969438 2.467613 6.812907 -0.001481 -0.001241 0.000230 df C 1.656835 0.149818 5.613395 -0.000498 0.000331 0.001011 df C 7.464818 -4.655070 4.562393 0.001139 0.000440 0.001297 df C 9.528163 -6.274776 4.553962 -0.000298 -0.000670 0.001049 df C 9.748834 -8.123486 2.674002 0.000364 0.001485 -0.000259 df C 7.872434 -8.385889 0.822464 -0.001406 -0.000745 -0.000568 df C 5.798902 -6.781245 0.816340 -0.000604 0.001118 -0.000124 df H -9.899619 -3.893181 -9.602412 0.000094 0.000031 -0.000003 df H -6.535203 -7.121782 -8.916156 -0.000155 -0.000156 0.000175 df H -3.261980 -6.445379 -5.623691 -0.000137 0.000200 0.000306 df H -6.709824 0.642260 -3.635595 0.000267 0.000014 -0.000323 df H -9.983995 -0.014714 -6.932397 -0.000106 0.000028 -0.000213 df H 7.030490 0.201871 2.002979 -0.000055 0.000695 0.000035 df H 7.522807 4.351760 4.103096 -0.000285 -0.000220 -0.000394 df H 4.295775 5.801511 7.214585 -0.000137 -0.000407 -0.000495 df H 0.552466 3.106962 8.162574 -0.000072 -0.000198 -0.000674 df H 0.016932 -1.016793 6.035880 -0.000195 -0.000046 -0.000151 df H 7.271765 -3.252072 6.052177 0.000532 -0.000293 -0.000145 df H 10.965140 -6.104438 6.016034 -0.000384 0.000387 -0.000042 df H 11.379861 -9.377154 2.663514 -0.000119 0.000243 0.000252 df H 8.054868 -9.822100 -0.639311 -0.000265 0.000231 0.000164 df H 4.376653 -6.917045 -0.661889 0.000276 -0.000276 0.000050 df C -0.682504 0.235658 -7.023467 -0.001057 -0.000003 0.000178 df N -1.292546 1.275124 -4.486396 0.000671 -0.000410 0.001942 df S 0.487360 3.863415 -3.702977 -0.000637 -0.000930 -0.000694 df C -1.246120 5.056230 -1.082912 -0.000253 -0.000936 -0.000917 df C 0.066118 5.791433 1.082590 0.000669 0.001329 0.000474 df C -1.253895 6.926600 3.065535 -0.000137 -0.001424 0.001324 df C -3.865607 7.345526 2.917308 0.000167 0.000014 0.000823 df C -5.139759 6.574960 0.713981 0.000014 0.000162 0.000446 df C -3.856407 5.440725 -1.282298 0.000462 -0.001460 0.000251 df C -5.276734 8.621812 5.026578 -0.000530 0.000022 -0.000612 df O 0.240765 5.614440 -5.840143 0.000940 0.001182 0.000394 df O 3.044927 3.228159 -2.858837 -0.000235 -0.000652 0.000136 df H 0.667073 -1.332412 -6.836487 0.000093 -0.000528 0.000279 df H 0.151598 1.731561 -8.183758 0.000415 -0.000291 -0.000088 df H -2.414426 -0.428650 -7.936636 -0.000033 0.000124 -0.000706 df H 2.089242 5.453617 1.219997 -0.000157 -0.000017 0.000046 df H -0.228314 7.510106 4.754401 0.000090 0.000334 -0.000019 df H -7.173219 6.874006 0.560751 0.000386 0.000115 -0.000270 df H -4.858791 4.873395 -2.986407 0.000190 -0.000039 0.000037 df H -7.059228 7.639218 5.434667 0.000227 -0.000005 0.000090 df H -5.764826 10.576902 4.509772 0.000074 0.000164 0.000099 df H -4.146917 8.689802 6.763262 0.000108 -0.000170 0.000184 Evaluating last optimization step: Predicted energy change = -0.001923 Ha Actual energy change = -0.001523 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 C -4.481426 -1.908518 -4.312588 2 C -3.480726 -2.863617 -4.110762 3 C -2.507769 -2.666056 -3.126406 4 C -2.517634 -1.510569 -2.332168 5 C -3.530096 -0.558305 -2.540096 6 C -4.503721 -0.755675 -3.521646 7 C -1.470582 -1.250477 -1.295064 8 C -1.452991 -2.141721 -0.222522 9 O -2.018273 -3.172871 0.120123 10 N -0.634898 -0.184093 -1.275268 11 O -0.416986 -1.584991 0.940746 12 N 0.726418 -2.181386 0.789438 13 C 1.787341 -1.701809 1.451750 14 C 1.859022 -0.374723 2.068428 15 C 2.948480 -2.582635 1.420737 16 C 2.979241 0.438300 1.786591 17 C 3.122889 1.674990 2.407352 18 C 2.159711 2.105054 3.325065 19 C 1.042182 1.305805 3.605235 20 C 0.876759 0.079280 2.970481 21 C 3.950212 -2.463357 2.414314 22 C 5.042087 -3.320469 2.409853 23 C 5.158861 -4.298764 1.415021 24 C 4.165912 -4.437622 0.435229 25 C 3.068647 -3.588480 0.431989 26 H -5.238653 -2.060183 -5.081377 27 H -3.458280 -3.768685 -4.718227 28 H -1.726165 -3.410748 -2.975929 29 H -3.550686 0.339869 -1.923874 30 H -5.283303 -0.007786 -3.668466 31 H 3.720375 0.106825 1.059931 32 H 3.980898 2.302852 2.171265 33 H 2.273226 3.070027 3.817794 34 H 0.292353 1.644133 4.319448 35 H 0.008960 -0.538064 3.194050 36 H 3.848053 -1.720922 3.202674 37 H 5.802502 -3.230329 3.183548 38 H 6.021963 -4.962176 1.409471 39 H 4.262452 -5.197632 -0.338309 40 H 2.316025 -3.660343 -0.350256 41 C -0.361166 0.124705 -3.716659 42 N -0.683986 0.674766 -2.374099 43 S 0.257900 2.044431 -1.959531 44 C -0.659418 2.675642 -0.573052 45 C 0.034988 3.064694 0.572882 46 C -0.663533 3.665399 1.622211 47 C -2.045591 3.887085 1.543773 48 C -2.719843 3.479319 0.377822 49 C -2.040723 2.879108 -0.678563 50 C -2.792327 4.562466 2.659950 51 O 0.127407 2.971034 -3.090471 52 O 1.611306 1.708268 -1.512832 53 H 0.353000 -0.705082 -3.617713 54 H 0.080222 0.916303 -4.330658 55 H -1.277659 -0.226832 -4.199887 56 H 1.105579 2.885930 0.645594 57 H -0.120819 3.974177 2.515921 58 H -3.795904 3.637567 0.296737 59 H -2.571162 2.578890 -1.580338 60 H -3.735582 4.042500 2.875902 61 H -3.050615 5.597055 2.386469 62 H -2.194454 4.598445 3.578964 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.000779 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.284009 Norm of Displacement of Cartesian Coordinates: 1.202178 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 14 -1981.8644695 -0.0015232 0.004334 0.275374 Step 14 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.152317E-02 | 0.200000E-04 | Ha | No | <-- DELOC | |F|max | 0.433416E-02 | 0.211671E-02 | au | No | <-- DELOC | |dR|max | 0.275374E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC cubic simple grid used for COSMO Warning: small cosmo segm dist 14 344 486 5.4347 -0.5091 7.9064 0.1148 0.5583 Warning: small cosmo segm dist 15 360 666 9.0873 -4.3438 0.9810 0.0809 0.3528 Warning: small cosmo segm dist 20 486 344 5.4761 -0.4221 7.8440 0.1148 0.5170 Warning: small cosmo segm dist 22 561 595 6.3164 -8.6600 4.4775 0.1158 0.3916 Warning: small cosmo segm dist 25 666 360 9.0666 -4.2723 0.9495 0.0809 0.3825 Total Energy Binding E Cnvgnce Time Iter Ef -1981.873749Ha -11.8598821Ha 8.62E-03 3889.9m 1 Ef -1981.885327Ha -11.8714601Ha 6.91E-03 3889.9m 2 Ef -1981.885844Ha -11.8719770Ha 4.66E-03 3890.0m 3 Ef -1981.885677Ha -11.8718104Ha 1.70E-03 3890.0m 4 Ef -1981.885488Ha -11.8716212Ha 5.48E-04 3890.0m 5 Ef -1981.885444Ha -11.8715772Ha 1.62E-04 3890.1m 6 Ef -1981.885436Ha -11.8715690Ha 6.04E-05 3890.1m 7 Ef -1981.885433Ha -11.8715661Ha 2.76E-05 3890.1m 8 Ef -1981.885432Ha -11.8715652Ha 8.86E-06 3890.2m 9 Message: SCF converged Smearing energy -kTS_e= -0.000002Ha Energy of Highest Occupied Molecular Orbital: -0.17886Ha -4.867eV Energy of Lowest Unoccupied Molecular Orbital: -0.15894Ha -4.325eV HOMO is orbital number 134 LUMO is orbital number 135 state eigenvalue occupation (au) (ev) 1 + 1 a -88.238623 -2401.096 2.000 2 + 2 a -18.802499 -511.642 2.000 3 + 3 a -18.798815 -511.542 2.000 4 + 4 a -18.767808 -510.698 2.000 5 + 5 a -18.766284 -510.657 2.000 6 + 6 a -14.084267 -383.253 2.000 7 + 7 a -14.073033 -382.947 2.000 8 + 8 a -14.026605 -381.684 2.000 9 + 9 a -10.037997 -273.148 2.000 10 + 10 a -9.974953 -271.432 2.000 11 + 11 a -9.927001 -270.128 2.000 12 + 12 a -9.924626 -270.063 2.000 13 + 13 a -9.917964 -269.882 2.000 14 + 14 a -9.913779 -269.768 2.000 15 + 15 a -9.907795 -269.605 2.000 16 + 16 a -9.906445 -269.568 2.000 17 + 17 a -9.902782 -269.469 2.000 18 + 18 a -9.902269 -269.455 2.000 19 + 19 a -9.901654 -269.438 2.000 20 + 20 a -9.896677 -269.302 2.000 21 + 21 a -9.896055 -269.285 2.000 22 + 22 a -9.895725 -269.276 2.000 23 + 23 a -9.895483 -269.270 2.000 24 + 24 a -9.893609 -269.219 2.000 25 + 25 a -9.893483 -269.215 2.000 26 + 26 a -9.893174 -269.207 2.000 27 + 27 a -9.884030 -268.958 2.000 28 + 28 a -9.883435 -268.942 2.000 29 + 29 a -9.882960 -268.929 2.000 30 + 30 a -9.882285 -268.911 2.000 31 + 31 a -9.882099 -268.906 2.000 32 + 32 a -9.881243 -268.882 2.000 33 + 33 a -9.881181 -268.881 2.000 34 + 34 a -9.880788 -268.870 2.000 35 + 35 a -9.880276 -268.856 2.000 36 + 36 a -9.879834 -268.844 2.000 37 + 37 a -9.876744 -268.760 2.000 38 + 38 a -7.841405 -213.376 2.000 39 + 39 a -5.862298 -159.521 2.000 40 + 40 a -5.860908 -159.483 2.000 41 + 41 a -5.859712 -159.451 2.000 42 + 42 a -1.044334 -28.418 2.000 43 + 43 a -1.030910 -28.052 2.000 44 + 44 a -0.991996 -26.994 2.000 45 + 45 a -0.959911 -26.121 2.000 46 + 46 a -0.933988 -25.415 2.000 47 + 47 a -0.824465 -22.435 2.000 48 + 48 a -0.803095 -21.853 2.000 49 + 49 a -0.800217 -21.775 2.000 50 + 50 a -0.790278 -21.505 2.000 51 + 51 a -0.775705 -21.108 2.000 52 + 52 a -0.753148 -20.494 2.000 53 + 53 a -0.730950 -19.890 2.000 54 + 54 a -0.715981 -19.483 2.000 55 + 55 a -0.692907 -18.855 2.000 56 + 56 a -0.690094 -18.778 2.000 57 + 57 a -0.687893 -18.719 2.000 58 + 58 a -0.679062 -18.478 2.000 59 + 59 a -0.677127 -18.426 2.000 60 + 60 a -0.674684 -18.359 2.000 61 + 61 a -0.670793 -18.253 2.000 62 + 62 a -0.662066 -18.016 2.000 63 + 63 a -0.631082 -17.173 2.000 64 + 64 a -0.585563 -15.934 2.000 65 + 65 a -0.576909 -15.698 2.000 66 + 66 a -0.567729 -15.449 2.000 67 + 67 a -0.566535 -15.416 2.000 68 + 68 a -0.560646 -15.256 2.000 69 + 69 a -0.549670 -14.957 2.000 70 + 70 a -0.545279 -14.838 2.000 71 + 71 a -0.536972 -14.612 2.000 72 + 72 a -0.535900 -14.583 2.000 73 + 73 a -0.514118 -13.990 2.000 74 + 74 a -0.511670 -13.923 2.000 75 + 75 a -0.497308 -13.532 2.000 76 + 76 a -0.485496 -13.211 2.000 77 + 77 a -0.478022 -13.008 2.000 78 + 78 a -0.472478 -12.857 2.000 79 + 79 a -0.465666 -12.671 2.000 80 + 80 a -0.453173 -12.331 2.000 81 + 81 a -0.446732 -12.156 2.000 82 + 82 a -0.437325 -11.900 2.000 83 + 83 a -0.433857 -11.806 2.000 84 + 84 a -0.431130 -11.732 2.000 85 + 85 a -0.428188 -11.652 2.000 86 + 86 a -0.422853 -11.506 2.000 87 + 87 a -0.419325 -11.410 2.000 88 + 88 a -0.414317 -11.274 2.000 89 + 89 a -0.408885 -11.126 2.000 90 + 90 a -0.405163 -11.025 2.000 91 + 91 a -0.401711 -10.931 2.000 92 + 92 a -0.398840 -10.853 2.000 93 + 93 a -0.397507 -10.817 2.000 94 + 94 a -0.391396 -10.650 2.000 95 + 95 a -0.389122 -10.589 2.000 96 + 96 a -0.383981 -10.449 2.000 97 + 97 a -0.383608 -10.439 2.000 98 + 98 a -0.380696 -10.359 2.000 99 + 99 a -0.379349 -10.323 2.000 100 + 100 a -0.376979 -10.258 2.000 101 + 101 a -0.372384 -10.133 2.000 102 + 102 a -0.370921 -10.093 2.000 103 + 103 a -0.364046 -9.906 2.000 104 + 104 a -0.353146 -9.610 2.000 105 + 105 a -0.345447 -9.400 2.000 106 + 106 a -0.344291 -9.369 2.000 107 + 107 a -0.340562 -9.267 2.000 108 + 108 a -0.333235 -9.068 2.000 109 + 109 a -0.330577 -8.995 2.000 110 + 110 a -0.330237 -8.986 2.000 111 + 111 a -0.327013 -8.898 2.000 112 + 112 a -0.321715 -8.754 2.000 113 + 113 a -0.316430 -8.610 2.000 114 + 114 a -0.315669 -8.590 2.000 115 + 115 a -0.310640 -8.453 2.000 116 + 116 a -0.307991 -8.381 2.000 117 + 117 a -0.304880 -8.296 2.000 118 + 118 a -0.301130 -8.194 2.000 119 + 119 a -0.298789 -8.130 2.000 120 + 120 a -0.297702 -8.101 2.000 121 + 121 a -0.292482 -7.959 2.000 122 + 122 a -0.285485 -7.768 2.000 123 + 123 a -0.278334 -7.574 2.000 124 + 124 a -0.259427 -7.059 2.000 125 + 125 a -0.249113 -6.779 2.000 126 + 126 a -0.245481 -6.680 2.000 127 + 127 a -0.244253 -6.646 2.000 128 + 128 a -0.241984 -6.585 2.000 129 + 129 a -0.234450 -6.380 2.000 130 + 130 a -0.232614 -6.330 2.000 131 + 131 a -0.229829 -6.254 2.000 132 + 132 a -0.226997 -6.177 2.000 133 + 133 a -0.210646 -5.732 2.000 134 + 134 a -0.178858 -4.867 2.000 135 + 135 a -0.158944 -4.325 0.000 136 + 136 a -0.077389 -2.106 0.000 137 + 137 a -0.074808 -2.036 0.000 138 + 138 a -0.063590 -1.730 0.000 139 + 139 a -0.055299 -1.505 0.000 140 + 140 a -0.053916 -1.467 0.000 141 + 141 a -0.046486 -1.265 0.000 142 + 142 a -0.042824 -1.165 0.000 143 + 143 a -0.030204 -0.822 0.000 144 + 144 a -0.015681 -0.427 0.000 145 + 145 a 0.004149 0.113 0.000 Orbital occupation is: 134 a ( 2) Total number electrons: 268.0 Optical excitations Iteration: 1, roots left: 2, convergence: 2.00E+00 at root: 1, time: 3890.3m Iteration: 2, roots left: 2, convergence: 1.60E-04 at root: 2, time: 3890.3m Iteration: 3, roots left: 1, convergence: 1.47E-05 at root: 2, time: 3890.3m Iteration: 4, roots left: 0, convergence: 3.97E-06 at root: 2, time: 3890.3m TDDFT excitations singlet_alda Summary of 2 lowest TDDFT excitations: singlet_alda From To TD-ex[eV] KS-ex[eV] TD-ex[nm] KS-ex[nm] [Ha] f_osc 134 -> 135 0.55 0.54 2248. 2288. 0.020272 0.000061 133 -> 135 1.44 1.41 860. 881. 0.053010 0.000708 df binding energy -11.8512927Ha -322.49022eV -7436.947kcal/mol Energy components: Sum of atomic energies = -1970.0138667Ha Kinetic = -16.8449629Ha Electrostatic = -2.7940762Ha Exchange-correlation = 4.5473579Ha Spin polarization = 3.2201162Ha TDDFT excitation energy = 0.0202723Ha Total Energy Binding E Time Iter Ef -1981.865159Ha -11.8512927Ha 3890.4m 10 Df binding energy extrapolated to T=0K -11.8512917 Ha -322.49019 eV Diel. energy -0.033515 -0.033515 ============================================================================= DMol3/COSMO Results cosmo energy [Hartree atomic units] [eV] [kcal/mol] Total energy = -1981.865159 Total energy + OC corr. = -1981.865159 Dielectric (solvation) energy = -0.033515 -0.912 -21.03 Diel. energy + OC corr. = -0.033515 -0.912 -21.03 Surface area of cavity [au] = 1676.615 Total Volume of cavity [au] = 3727.359 Surface area of cavity [A**2] = 469.499892 Total Volume of cavity [A**3] = 552.337669 screening charge cosmo = -0.00000 corrected total = -0.00000 ============================================================================= Calculating forces for TDDFT excitation with energy 0.020272 Ha Using finite displacements Atom Coordinate Displ. (a0) Energy (Ha) 1 1 -0.010000 -1981.8651266 1 1 0.010000 -1981.8651375 1 2 -0.010000 -1981.8651287 1 2 0.010000 -1981.8651333 1 3 -0.010000 -1981.8651355 1 3 0.010000 -1981.8651345 2 1 -0.010000 -1981.8651386 2 1 0.010000 -1981.8651316 2 2 -0.010000 -1981.8651330 2 2 0.010000 -1981.8651266 2 3 -0.010000 -1981.8651286 2 3 0.010000 -1981.8651445 3 1 -0.010000 -1981.8651267 3 1 0.010000 -1981.8651385 3 2 -0.010000 -1981.8651263 3 2 0.010000 -1981.8651370 3 3 -0.010000 -1981.8651424 3 3 0.010000 -1981.8651304 4 1 -0.010000 -1981.8651419 4 1 0.010000 -1981.8651284 4 2 -0.010000 -1981.8651302 4 2 0.010000 -1981.8651327 4 3 -0.010000 -1981.8651369 4 3 0.010000 -1981.8651393 5 1 -0.010000 -1981.8651288 5 1 0.010000 -1981.8651412 5 2 -0.010000 -1981.8651325 5 2 0.010000 -1981.8651283 5 3 -0.010000 -1981.8651403 5 3 0.010000 -1981.8651316 6 1 -0.010000 -1981.8651361 6 1 0.010000 -1981.8651299 6 2 -0.010000 -1981.8651336 6 2 0.010000 -1981.8651259 6 3 -0.010000 -1981.8651384 6 3 0.010000 -1981.8651349 7 1 -0.010000 -1981.8651542 7 1 0.010000 -1981.8651231 7 2 -0.010000 -1981.8651322 7 2 0.010000 -1981.8651414 7 3 -0.010000 -1981.8651580 7 3 0.010000 -1981.8651119 8 1 -0.010000 -1981.8651565 8 1 0.010000 -1981.8651348 8 2 -0.010000 -1981.8651451 8 2 0.010000 -1981.8651136 8 3 -0.010000 -1981.8651038 8 3 0.010000 -1981.8651719 9 1 -0.010000 -1981.8651352 9 1 0.010000 -1981.8651601 9 2 -0.010000 -1981.8651268 9 2 0.010000 -1981.8651381 9 3 -0.010000 -1981.8651643 9 3 0.010000 -1981.8651392 10 1 -0.010000 -1981.8651149 10 1 0.010000 -1981.8651807 10 2 -0.010000 -1981.8651661 10 2 0.010000 -1981.8651206 10 3 -0.010000 -1981.8651347 10 3 0.010000 -1981.8651654 11 1 -0.010000 -1981.8651256 11 1 0.010000 -1981.8651516 11 2 -0.010000 -1981.8651220 11 2 0.010000 -1981.8651797 11 3 -0.010000 -1981.8651340 11 3 0.010000 -1981.8651721 12 1 -0.010000 -1981.8651343 12 1 0.010000 -1981.8651209 12 2 -0.010000 -1981.8651857 12 2 0.010000 -1981.8651184 12 3 -0.010000 -1981.8651745 12 3 0.010000 -1981.8651271 13 1 -0.010000 -1981.8651425 13 1 0.010000 -1981.8651189 13 2 -0.010000 -1981.8651386 13 2 0.010000 -1981.8651389 13 3 -0.010000 -1981.8651493 13 3 0.010000 -1981.8651474 14 1 -0.010000 -1981.8651223 14 1 0.010000 -1981.8651434 14 2 -0.010000 -1981.8651304 14 2 0.010000 -1981.8651366 14 3 -0.010000 -1981.8651274 14 3 0.010000 -1981.8651556 15 1 -0.010000 -1981.8651468 15 1 0.010000 -1981.8651246 15 2 -0.010000 -1981.8651314 15 2 0.010000 -1981.8651495 15 3 -0.010000 -1981.8651316 15 3 0.010000 -1981.8651459 16 1 -0.010000 -1981.8651416 16 1 0.010000 -1981.8651257 16 2 -0.010000 -1981.8651262 16 2 0.010000 -1981.8651369 16 3 -0.010000 -1981.8651436 16 3 0.010000 -1981.8651326 17 1 -0.010000 -1981.8651232 17 1 0.010000 -1981.8651406 17 2 -0.010000 -1981.8651306 17 2 0.010000 -1981.8651301 17 3 -0.010000 -1981.8651357 17 3 0.010000 -1981.8651429 18 1 -0.010000 -1981.8651432 18 1 0.010000 -1981.8651247 18 2 -0.010000 -1981.8651267 18 2 0.010000 -1981.8651320 18 3 -0.010000 -1981.8651358 18 3 0.010000 -1981.8651415 19 1 -0.010000 -1981.8651317 19 1 0.010000 -1981.8651325 19 2 -0.010000 -1981.8651287 19 2 0.010000 -1981.8651367 19 3 -0.010000 -1981.8651348 19 3 0.010000 -1981.8651403 20 1 -0.010000 -1981.8651333 20 1 0.010000 -1981.8651308 20 2 -0.010000 -1981.8651389 20 2 0.010000 -1981.8651224 20 3 -0.010000 -1981.8651462 20 3 0.010000 -1981.8651324 21 1 -0.010000 -1981.8651245 21 1 0.010000 -1981.8651403 21 2 -0.010000 -1981.8651394 21 2 0.010000 -1981.8651347 21 3 -0.010000 -1981.8651342 21 3 0.010000 -1981.8651348 22 1 -0.010000 -1981.8651307 22 1 0.010000 -1981.8651296 22 2 -0.010000 -1981.8651393 22 2 0.010000 -1981.8651385 22 3 -0.010000 -1981.8651290 22 3 0.010000 -1981.8651376 23 1 -0.010000 -1981.8651281 23 1 0.010000 -1981.8651353 23 2 -0.010000 -1981.8651369 23 2 0.010000 -1981.8651375 23 3 -0.010000 -1981.8651407 23 3 0.010000 -1981.8651321 24 1 -0.010000 -1981.8651400 24 1 0.010000 -1981.8651254 24 2 -0.010000 -1981.8651373 24 2 0.010000 -1981.8651379 24 3 -0.010000 -1981.8651346 24 3 0.010000 -1981.8651350 25 1 -0.010000 -1981.8651238 25 1 0.010000 -1981.8651354 25 2 -0.010000 -1981.8651461 25 2 0.010000 -1981.8651354 25 3 -0.010000 -1981.8651430 25 3 0.010000 -1981.8651266 26 1 -0.010000 -1981.8651497 26 1 0.010000 -1981.8651491 26 2 -0.010000 -1981.8651563 26 2 0.010000 -1981.8651571 26 3 -0.010000 -1981.8651492 26 3 0.010000 -1981.8651503 27 1 -0.010000 -1981.8651577 27 1 0.010000 -1981.8651557 27 2 -0.010000 -1981.8651461 27 2 0.010000 -1981.8651467 27 3 -0.010000 -1981.8651502 27 3 0.010000 -1981.8651532 28 1 -0.010000 -1981.8651474 28 1 0.010000 -1981.8651496 28 2 -0.010000 -1981.8651508 28 2 0.010000 -1981.8651433 28 3 -0.010000 -1981.8651517 28 3 0.010000 -1981.8651574 29 1 -0.010000 -1981.8651569 29 1 0.010000 -1981.8651565 29 2 -0.010000 -1981.8651462 29 2 0.010000 -1981.8651471 29 3 -0.010000 -1981.8651488 29 3 0.010000 -1981.8651544 30 1 -0.010000 -1981.8651497 30 1 0.010000 -1981.8651482 30 2 -0.010000 -1981.8651488 30 2 0.010000 -1981.8651505 30 3 -0.010000 -1981.8651565 30 3 0.010000 -1981.8651568 31 1 -0.010000 -1981.8651491 31 1 0.010000 -1981.8651490 31 2 -0.010000 -1981.8651586 31 2 0.010000 -1981.8651511 31 3 -0.010000 -1981.8651489 31 3 0.010000 -1981.8651494 32 1 -0.010000 -1981.8651481 32 1 0.010000 -1981.8651461 32 2 -0.010000 -1981.8651523 32 2 0.010000 -1981.8651497 32 3 -0.010000 -1981.8651552 32 3 0.010000 -1981.8651555 33 1 -0.010000 -1981.8651552 33 1 0.010000 -1981.8651575 33 2 -0.010000 -1981.8651448 33 2 0.010000 -1981.8651444 33 3 -0.010000 -1981.8651542 33 3 0.010000 -1981.8651526 34 1 -0.010000 -1981.8651490 34 1 0.010000 -1981.8651500 34 2 -0.010000 -1981.8651519 34 2 0.010000 -1981.8651579 34 3 -0.010000 -1981.8651493 34 3 0.010000 -1981.8651488 35 1 -0.010000 -1981.8651463 35 1 0.010000 -1981.8651475 35 2 -0.010000 -1981.8651503 35 2 0.010000 -1981.8651517 35 3 -0.010000 -1981.8651581 35 3 0.010000 -1981.8651521 36 1 -0.010000 -1981.8651555 36 1 0.010000 -1981.8651570 36 2 -0.010000 -1981.8651534 36 2 0.010000 -1981.8651455 36 3 -0.010000 -1981.8651483 36 3 0.010000 -1981.8651481 37 1 -0.010000 -1981.8651494 37 1 0.010000 -1981.8651487 37 2 -0.010000 -1981.8651582 37 2 0.010000 -1981.8651547 37 3 -0.010000 -1981.8651509 37 3 0.010000 -1981.8651471 38 1 -0.010000 -1981.8651480 38 1 0.010000 -1981.8651451 38 2 -0.010000 -1981.8651536 38 2 0.010000 -1981.8651489 38 3 -0.010000 -1981.8651576 38 3 0.010000 -1981.8651561 39 1 -0.010000 -1981.8651563 39 1 0.010000 -1981.8651563 39 2 -0.010000 -1981.8651482 39 2 0.010000 -1981.8651504 39 3 -0.010000 -1981.8651497 39 3 0.010000 -1981.8651486 40 1 -0.010000 -1981.8651470 40 1 0.010000 -1981.8651518 40 2 -0.010000 -1981.8651579 40 2 0.010000 -1981.8651554 40 3 -0.010000 -1981.8651438 40 3 0.010000 -1981.8651535 41 1 -0.010000 -1981.8651268 41 1 0.010000 -1981.8651376 41 2 -0.010000 -1981.8651301 41 2 0.010000 -1981.8651325 41 3 -0.010000 -1981.8651193 41 3 0.010000 -1981.8651526 42 1 -0.010000 -1981.8651674 42 1 0.010000 -1981.8651334 42 2 -0.010000 -1981.8651121 42 2 0.010000 -1981.8651681 42 3 -0.010000 -1981.8651543 42 3 0.010000 -1981.8651200 43 1 -0.010000 -1981.8651220 43 1 0.010000 -1981.8651264 43 2 -0.010000 -1981.8651330 43 2 0.010000 -1981.8651318 43 3 -0.010000 -1981.8651403 43 3 0.010000 -1981.8651108 44 1 -0.010000 -1981.8651319 44 1 0.010000 -1981.8651264 44 2 -0.010000 -1981.8651371 44 2 0.010000 -1981.8651617 44 3 -0.010000 -1981.8651366 44 3 0.010000 -1981.8651320 45 1 -0.010000 -1981.8651192 45 1 0.010000 -1981.8651273 45 2 -0.010000 -1981.8651570 45 2 0.010000 -1981.8651361 45 3 -0.010000 -1981.8651262 45 3 0.010000 -1981.8651336 46 1 -0.010000 -1981.8651315 46 1 0.010000 -1981.8651227 46 2 -0.010000 -1981.8651522 46 2 0.010000 -1981.8651413 46 3 -0.010000 -1981.8651316 46 3 0.010000 -1981.8651213 47 1 -0.010000 -1981.8651283 47 1 0.010000 -1981.8651293 47 2 -0.010000 -1981.8651470 47 2 0.010000 -1981.8651476 47 3 -0.010000 -1981.8651318 47 3 0.010000 -1981.8651310 48 1 -0.010000 -1981.8651283 48 1 0.010000 -1981.8651193 48 2 -0.010000 -1981.8651456 48 2 0.010000 -1981.8651497 48 3 -0.010000 -1981.8651298 48 3 0.010000 -1981.8651312 49 1 -0.010000 -1981.8651197 49 1 0.010000 -1981.8651359 49 2 -0.010000 -1981.8651558 49 2 0.010000 -1981.8651388 49 3 -0.010000 -1981.8651259 49 3 0.010000 -1981.8651286 50 1 -0.010000 -1981.8651343 50 1 0.010000 -1981.8651315 50 2 -0.010000 -1981.8651297 50 2 0.010000 -1981.8651402 50 3 -0.010000 -1981.8651310 50 3 0.010000 -1981.8651359 51 1 -0.010000 -1981.8651635 51 1 0.010000 -1981.8651475 51 2 -0.010000 -1981.8651494 51 2 0.010000 -1981.8651415 51 3 -0.010000 -1981.8651424 51 3 0.010000 -1981.8651386 52 1 -0.010000 -1981.8651284 52 1 0.010000 -1981.8651396 52 2 -0.010000 -1981.8651537 52 2 0.010000 -1981.8651599 52 3 -0.010000 -1981.8651525 52 3 0.010000 -1981.8651546 53 1 -0.010000 -1981.8651476 53 1 0.010000 -1981.8651508 53 2 -0.010000 -1981.8651481 53 2 0.010000 -1981.8651495 53 3 -0.010000 -1981.8651600 53 3 0.010000 -1981.8651512 54 1 -0.010000 -1981.8651620 54 1 0.010000 -1981.8651490 54 2 -0.010000 -1981.8651454 54 2 0.010000 -1981.8651517 54 3 -0.010000 -1981.8651490 54 3 0.010000 -1981.8651554 55 1 -0.010000 -1981.8651474 55 1 0.010000 -1981.8651428 55 2 -0.010000 -1981.8651603 55 2 0.010000 -1981.8651479 55 3 -0.010000 -1981.8651505 55 3 0.010000 -1981.8651549 56 1 -0.010000 -1981.8651420 56 1 0.010000 -1981.8651404 56 2 -0.010000 -1981.8651536 56 2 0.010000 -1981.8651599 56 3 -0.010000 -1981.8651550 56 3 0.010000 -1981.8651576 57 1 -0.010000 -1981.8651495 57 1 0.010000 -1981.8651556 57 2 -0.010000 -1981.8651514 57 2 0.010000 -1981.8651615 57 3 -0.010000 -1981.8651455 57 3 0.010000 -1981.8651465 58 1 -0.010000 -1981.8651411 58 1 0.010000 -1981.8651413 58 2 -0.010000 -1981.8651526 58 2 0.010000 -1981.8651610 58 3 -0.010000 -1981.8651571 58 3 0.010000 -1981.8651555 59 1 -0.010000 -1981.8651557 59 1 0.010000 -1981.8651485 59 2 -0.010000 -1981.8651555 59 2 0.010000 -1981.8651565 59 3 -0.010000 -1981.8651483 59 3 0.010000 -1981.8651412 60 1 -0.010000 -1981.8651457 60 1 0.010000 -1981.8651450 60 2 -0.010000 -1981.8651531 60 2 0.010000 -1981.8651536 60 3 -0.010000 -1981.8651573 60 3 0.010000 -1981.8651549 61 1 -0.010000 -1981.8651568 61 1 0.010000 -1981.8651552 61 2 -0.010000 -1981.8651433 61 2 0.010000 -1981.8651444 61 3 -0.010000 -1981.8651565 61 3 0.010000 -1981.8651559 62 1 -0.010000 -1981.8651536 62 1 0.010000 -1981.8651514 62 2 -0.010000 -1981.8651572 62 2 0.010000 -1981.8651566 62 3 -0.010000 -1981.8651495 62 3 0.010000 -1981.8651439 ========================================= Done calculating TDDFT forces Excitation energy: 0.020272 Ha Ground state dissociation energy: -11.871565 Ha Total energy for optimization: -1981.865159 Ha df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df C -8.598458 -3.527159 -8.102715 -0.000541 -0.000231 0.000053 df C -6.691575 -5.326271 -7.779755 0.000349 0.000322 -0.000798 df C -4.823650 -4.967231 -5.947473 -0.000591 -0.000533 0.000601 df C -4.827731 -2.798826 -4.424767 0.000674 -0.000125 -0.000121 df C -6.767854 -1.015385 -4.743915 -0.000622 0.000211 0.000436 df C -8.628837 -1.368813 -6.579255 0.000307 0.000383 0.000178 df C -2.818644 -2.319110 -2.489100 0.001551 -0.000461 0.002308 df C -2.809463 -3.949804 -0.418711 0.001086 0.001575 -0.003406 df O -3.923815 -5.843007 0.297103 -0.001243 -0.000567 0.001256 df N -1.161621 -0.368030 -2.501460 -0.003291 0.002275 -0.001537 df O -0.777019 -2.904350 1.728074 -0.001303 -0.002887 -0.001902 df N 1.366316 -4.087900 1.489150 0.000668 0.003365 0.002370 df C 3.376176 -3.199728 2.746748 0.001184 -0.000010 0.000096 df C 3.513708 -0.714793 3.968265 -0.001054 -0.000307 -0.001409 df C 5.573429 -4.857871 2.694150 0.001107 -0.000909 -0.000717 df C 5.619127 0.833954 3.443841 0.000794 -0.000534 0.000549 df C 5.906905 3.146242 4.665362 -0.000868 0.000024 -0.000358 df C 4.137659 3.902730 6.474582 0.000924 -0.000265 -0.000287 df C 2.044087 2.372901 7.009109 -0.000041 -0.000397 -0.000273 df C 1.697867 0.096418 5.737216 0.000127 0.000827 0.000690 df C 7.463199 -4.587167 4.566560 -0.000791 0.000236 -0.000029 df C 9.562275 -6.160962 4.567879 0.000057 0.000038 -0.000430 df C 9.811809 -8.033103 2.715312 -0.000362 -0.000030 0.000432 df C 7.944649 -8.335706 0.861902 0.000730 -0.000028 -0.000020 df C 5.837278 -6.773375 0.843853 -0.000577 0.000534 0.000819 df H -10.050940 -3.801006 -9.537078 0.000030 -0.000040 -0.000056 df H -6.648860 -7.011370 -8.964355 0.000097 -0.000034 -0.000148 df H -3.323901 -6.361551 -5.720697 -0.000110 0.000372 -0.000289 df H -6.807743 0.657291 -3.544251 0.000016 -0.000047 -0.000280 df H -10.119348 0.035002 -6.805891 0.000075 -0.000082 -0.000014 df H 6.996241 0.237757 2.033261 0.000006 0.000374 -0.000022 df H 7.522827 4.343667 4.225429 0.000099 0.000127 -0.000013 df H 4.382071 5.691802 7.466252 -0.000115 0.000016 0.000081 df H 0.672875 2.959610 8.429843 -0.000049 -0.000297 0.000025 df H 0.077035 -1.090550 6.174858 -0.000058 -0.000069 0.000299 df H 7.240983 -3.174134 6.044000 -0.000077 0.000391 0.000014 df H 10.996547 -5.952961 6.029056 0.000038 0.000173 0.000191 df H 11.466267 -9.256742 2.712927 0.000147 0.000235 0.000075 df H 8.154396 -9.783070 -0.586003 -0.000002 -0.000114 0.000054 df H 4.418692 -6.942865 -0.635360 -0.000239 0.000129 -0.000483 df C -0.589027 0.181380 -7.115317 -0.000540 -0.000121 -0.001662 df N -1.243624 1.237136 -4.595466 0.001701 -0.002800 0.001715 df S 0.490023 3.862945 -3.825116 -0.000220 0.000057 0.001474 df C -1.249769 5.066768 -1.214831 0.000274 -0.001230 0.000231 df C 0.060868 5.713956 0.977035 -0.000406 0.001043 -0.000373 df C -1.249076 6.828028 2.976981 0.000443 0.000544 0.000516 df C -3.855294 7.276159 2.833364 -0.000052 -0.000028 0.000041 df C -5.128238 6.607870 0.595203 0.000449 -0.000208 -0.000069 df C -3.847040 5.531446 -1.433671 -0.000811 0.000850 -0.000135 df C -5.264509 8.441081 5.006969 0.000138 -0.000524 -0.000244 df O 0.218447 5.579117 -5.987176 0.000800 0.000395 0.000189 df O 3.056756 3.276142 -2.973366 -0.000561 -0.000307 -0.000109 df H 0.841070 -1.309952 -6.910181 -0.000162 -0.000069 0.000441 df H 0.155209 1.697596 -8.310561 0.000652 -0.000315 -0.000316 df H -2.293436 -0.588073 -7.995304 0.000230 0.000619 -0.000218 df H 2.071302 5.308015 1.127477 0.000078 -0.000315 -0.000129 df H -0.232466 7.304338 4.704176 -0.000307 -0.000502 -0.000050 df H -7.161871 6.914385 0.454532 -0.000009 -0.000420 0.000080 df H -4.848100 5.028518 -3.158433 0.000358 -0.000051 0.000356 df H -7.050295 7.443007 5.360467 0.000034 -0.000025 0.000120 df H -5.748269 10.421172 4.593955 0.000077 -0.000053 0.000029 df H -4.135619 8.414428 6.745316 0.000110 0.000031 0.000281 Evaluating last optimization step: Predicted energy change = -0.000779 Ha Actual energy change = -0.000690 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 C -4.550108 -1.866492 -4.287772 2 C -3.541029 -2.818541 -4.116869 3 C -2.552566 -2.628546 -3.147267 4 C -2.554725 -1.481075 -2.341486 5 C -3.581394 -0.537318 -2.510372 6 C -4.566184 -0.724344 -3.481592 7 C -1.491562 -1.227220 -1.317175 8 C -1.486704 -2.090146 -0.221573 9 O -2.076394 -3.091986 0.157220 10 N -0.614703 -0.194753 -1.323715 11 O -0.411181 -1.536916 0.914458 12 N 0.723023 -2.163223 0.788024 13 C 1.786596 -1.693223 1.453516 14 C 1.859374 -0.378252 2.099916 15 C 2.949331 -2.570674 1.425683 16 C 2.973514 0.441310 1.822402 17 C 3.125799 1.664920 2.468803 18 C 2.189555 2.065236 3.426201 19 C 1.081684 1.255685 3.709061 20 C 0.898472 0.051022 3.036004 21 C 3.949355 -2.427424 2.416519 22 C 5.060138 -3.260241 2.417218 23 C 5.192186 -4.250935 1.436881 24 C 4.204127 -4.411066 0.456099 25 C 3.088955 -3.584316 0.446548 26 H -5.318728 -2.011406 -5.046804 27 H -3.518425 -3.710257 -4.743732 28 H -1.758933 -3.366388 -3.027263 29 H -3.602502 0.347823 -1.875537 30 H -5.354928 0.018522 -3.601522 31 H 3.702252 0.125816 1.075955 32 H 3.980909 2.298570 2.236001 33 H 2.318892 3.011972 3.950970 34 H 0.356070 1.566158 4.460881 35 H 0.040765 -0.577094 3.267594 36 H 3.831763 -1.679679 3.198347 37 H 5.819122 -3.150171 3.190439 38 H 6.067687 -4.898457 1.435619 39 H 4.315121 -5.176978 -0.310099 40 H 2.338271 -3.674006 -0.336218 41 C -0.311700 0.095982 -3.765263 42 N -0.658097 0.654664 -2.431816 43 S 0.259309 2.044183 -2.024164 44 C -0.661349 2.681218 -0.642861 45 C 0.032210 3.023695 0.517025 46 C -0.660983 3.613237 1.575350 47 C -2.040133 3.850378 1.499352 48 C -2.713747 3.496734 0.314968 49 C -2.035766 2.927115 -0.758666 50 C -2.785858 4.466828 2.649574 51 O 0.115597 2.952342 -3.168277 52 O 1.617566 1.733660 -1.573438 53 H 0.445075 -0.693197 -3.656710 54 H 0.082133 0.898329 -4.397760 55 H -1.213634 -0.311195 -4.230933 56 H 1.096086 2.808880 0.596635 57 H -0.123016 3.865289 2.489343 58 H -3.789899 3.658935 0.240528 59 H -2.565504 2.660977 -1.671371 60 H -3.730855 3.938670 2.836637 61 H -3.041853 5.514647 2.431016 62 H -2.188475 4.452723 3.569468 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.000541 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.297002 Norm of Displacement of Cartesian Coordinates: 0.985863 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 15 -1981.8651594 -0.0006900 0.003406 0.227223 Step 15 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.689981E-03 | 0.200000E-04 | Ha | No | <-- DELOC | |F|max | 0.340592E-02 | 0.211671E-02 | au | No | <-- DELOC | |dR|max | 0.227223E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC cubic simple grid used for COSMO Total Energy Binding E Cnvgnce Time Iter Ef -1981.873067Ha -11.8591999Ha 8.71E-03 4385.6m 1 Ef -1981.884691Ha -11.8708240Ha 6.90E-03 4385.8m 2 Ef -1981.885349Ha -11.8714824Ha 4.15E-03 4386.3m 3 Ef -1981.885057Ha -11.8711908Ha 1.27E-03 4387.0m 4 Ef -1981.884920Ha -11.8710535Ha 4.48E-04 4387.3m 5 Ef -1981.884872Ha -11.8710057Ha 1.69E-04 4387.9m 6 Ef -1981.884861Ha -11.8709945Ha 5.32E-05 4388.5m 7 Ef -1981.884859Ha -11.8709926Ha 2.90E-05 4389.1m 8 Ef -1981.884858Ha -11.8709913Ha 9.68E-06 4389.3m 9 Message: SCF converged Smearing energy -kTS_e= -0.000003Ha Energy of Highest Occupied Molecular Orbital: -0.17980Ha -4.893eV Energy of Lowest Unoccupied Molecular Orbital: -0.16091Ha -4.378eV HOMO is orbital number 134 LUMO is orbital number 135 state eigenvalue occupation (au) (ev) 1 + 1 a -88.238050 -2401.081 2.000 2 + 2 a -18.803672 -511.674 2.000 3 + 3 a -18.798787 -511.541 2.000 4 + 4 a -18.767682 -510.695 2.000 5 + 5 a -18.766253 -510.656 2.000 6 + 6 a -14.082271 -383.198 2.000 7 + 7 a -14.073551 -382.961 2.000 8 + 8 a -14.027181 -381.699 2.000 9 + 9 a -10.038714 -273.167 2.000 10 + 10 a -9.976377 -271.471 2.000 11 + 11 a -9.926204 -270.106 2.000 12 + 12 a -9.924507 -270.060 2.000 13 + 13 a -9.918185 -269.888 2.000 14 + 14 a -9.914066 -269.776 2.000 15 + 15 a -9.907850 -269.606 2.000 16 + 16 a -9.906644 -269.574 2.000 17 + 17 a -9.902807 -269.469 2.000 18 + 18 a -9.902244 -269.454 2.000 19 + 19 a -9.901926 -269.445 2.000 20 + 20 a -9.896548 -269.299 2.000 21 + 21 a -9.895944 -269.282 2.000 22 + 22 a -9.895674 -269.275 2.000 23 + 23 a -9.895634 -269.274 2.000 24 + 24 a -9.893673 -269.221 2.000 25 + 25 a -9.893518 -269.216 2.000 26 + 26 a -9.893394 -269.213 2.000 27 + 27 a -9.884400 -268.968 2.000 28 + 28 a -9.883592 -268.946 2.000 29 + 29 a -9.883204 -268.936 2.000 30 + 30 a -9.882579 -268.919 2.000 31 + 31 a -9.882408 -268.914 2.000 32 + 32 a -9.881298 -268.884 2.000 33 + 33 a -9.881123 -268.879 2.000 34 + 34 a -9.880874 -268.872 2.000 35 + 35 a -9.880285 -268.856 2.000 36 + 36 a -9.879741 -268.842 2.000 37 + 37 a -9.876684 -268.758 2.000 38 + 38 a -7.840879 -213.361 2.000 39 + 39 a -5.861724 -159.506 2.000 40 + 40 a -5.860403 -159.470 2.000 41 + 41 a -5.859202 -159.437 2.000 42 + 42 a -1.043966 -28.408 2.000 43 + 43 a -1.030818 -28.050 2.000 44 + 44 a -0.992960 -27.020 2.000 45 + 45 a -0.958670 -26.087 2.000 46 + 46 a -0.933933 -25.414 2.000 47 + 47 a -0.824500 -22.436 2.000 48 + 48 a -0.803081 -21.853 2.000 49 + 49 a -0.800090 -21.772 2.000 50 + 50 a -0.790486 -21.510 2.000 51 + 51 a -0.775866 -21.112 2.000 52 + 52 a -0.753153 -20.494 2.000 53 + 53 a -0.730803 -19.886 2.000 54 + 54 a -0.716112 -19.486 2.000 55 + 55 a -0.692934 -18.856 2.000 56 + 56 a -0.690232 -18.782 2.000 57 + 57 a -0.687766 -18.715 2.000 58 + 58 a -0.678726 -18.469 2.000 59 + 59 a -0.676985 -18.422 2.000 60 + 60 a -0.674408 -18.352 2.000 61 + 61 a -0.671130 -18.262 2.000 62 + 62 a -0.662244 -18.021 2.000 63 + 63 a -0.630638 -17.161 2.000 64 + 64 a -0.585412 -15.930 2.000 65 + 65 a -0.576612 -15.690 2.000 66 + 66 a -0.567684 -15.447 2.000 67 + 67 a -0.566486 -15.415 2.000 68 + 68 a -0.560812 -15.260 2.000 69 + 69 a -0.549772 -14.960 2.000 70 + 70 a -0.545570 -14.846 2.000 71 + 71 a -0.536994 -14.612 2.000 72 + 72 a -0.535839 -14.581 2.000 73 + 73 a -0.513825 -13.982 2.000 74 + 74 a -0.511535 -13.920 2.000 75 + 75 a -0.497296 -13.532 2.000 76 + 76 a -0.484685 -13.189 2.000 77 + 77 a -0.477985 -13.007 2.000 78 + 78 a -0.472449 -12.856 2.000 79 + 79 a -0.465576 -12.669 2.000 80 + 80 a -0.453601 -12.343 2.000 81 + 81 a -0.446783 -12.158 2.000 82 + 82 a -0.437643 -11.909 2.000 83 + 83 a -0.433962 -11.809 2.000 84 + 84 a -0.430985 -11.728 2.000 85 + 85 a -0.428261 -11.654 2.000 86 + 86 a -0.423009 -11.511 2.000 87 + 87 a -0.418800 -11.396 2.000 88 + 88 a -0.413973 -11.265 2.000 89 + 89 a -0.408825 -11.125 2.000 90 + 90 a -0.405504 -11.034 2.000 91 + 91 a -0.401622 -10.929 2.000 92 + 92 a -0.398816 -10.852 2.000 93 + 93 a -0.397542 -10.818 2.000 94 + 94 a -0.391700 -10.659 2.000 95 + 95 a -0.389334 -10.594 2.000 96 + 96 a -0.383873 -10.446 2.000 97 + 97 a -0.383616 -10.439 2.000 98 + 98 a -0.380590 -10.356 2.000 99 + 99 a -0.378972 -10.312 2.000 100 + 100 a -0.377156 -10.263 2.000 101 + 101 a -0.372284 -10.130 2.000 102 + 102 a -0.370662 -10.086 2.000 103 + 103 a -0.364861 -9.928 2.000 104 + 104 a -0.353555 -9.621 2.000 105 + 105 a -0.345496 -9.401 2.000 106 + 106 a -0.344547 -9.376 2.000 107 + 107 a -0.340099 -9.255 2.000 108 + 108 a -0.333265 -9.069 2.000 109 + 109 a -0.330596 -8.996 2.000 110 + 110 a -0.330095 -8.982 2.000 111 + 111 a -0.327266 -8.905 2.000 112 + 112 a -0.321534 -8.749 2.000 113 + 113 a -0.316582 -8.615 2.000 114 + 114 a -0.316127 -8.602 2.000 115 + 115 a -0.310715 -8.455 2.000 116 + 116 a -0.308360 -8.391 2.000 117 + 117 a -0.304887 -8.296 2.000 118 + 118 a -0.301288 -8.198 2.000 119 + 119 a -0.298836 -8.132 2.000 120 + 120 a -0.297484 -8.095 2.000 121 + 121 a -0.291926 -7.944 2.000 122 + 122 a -0.285923 -7.780 2.000 123 + 123 a -0.278781 -7.586 2.000 124 + 124 a -0.259538 -7.062 2.000 125 + 125 a -0.248972 -6.775 2.000 126 + 126 a -0.245538 -6.681 2.000 127 + 127 a -0.244422 -6.651 2.000 128 + 128 a -0.241991 -6.585 2.000 129 + 129 a -0.234328 -6.376 2.000 130 + 130 a -0.232154 -6.317 2.000 131 + 131 a -0.229829 -6.254 2.000 132 + 132 a -0.227224 -6.183 2.000 133 + 133 a -0.210877 -5.738 2.000 134 + 134 a -0.179798 -4.893 2.000 135 + 135 a -0.160905 -4.378 0.000 136 + 136 a -0.077497 -2.109 0.000 137 + 137 a -0.075159 -2.045 0.000 138 + 138 a -0.063625 -1.731 0.000 139 + 139 a -0.055318 -1.505 0.000 140 + 140 a -0.053834 -1.465 0.000 141 + 141 a -0.046314 -1.260 0.000 142 + 142 a -0.042810 -1.165 0.000 143 + 143 a -0.030697 -0.835 0.000 144 + 144 a -0.016751 -0.456 0.000 145 + 145 a 0.004097 0.111 0.000 Orbital occupation is: 134 a ( 2) Total number electrons: 268.0 Optical excitations Iteration: 1, roots left: 2, convergence: 2.00E+00 at root: 1, time: 4389.8m Iteration: 2, roots left: 2, convergence: 1.49E-04 at root: 2, time: 4389.9m Iteration: 3, roots left: 1, convergence: 1.49E-05 at root: 2, time: 4390.0m Iteration: 4, roots left: 0, convergence: 4.52E-06 at root: 2, time: 4390.1m TDDFT excitations singlet_alda Summary of 2 lowest TDDFT excitations: singlet_alda From To TD-ex[eV] KS-ex[eV] TD-ex[nm] KS-ex[nm] [Ha] f_osc 134 -> 135 0.52 0.51 2372. 2412. 0.019212 0.000049 133 -> 135 1.40 1.36 889. 912. 0.051266 0.000530 df binding energy -11.8517796Ha -322.50347eV -7437.252kcal/mol Energy components: Sum of atomic energies = -1970.0138667Ha Kinetic = -16.8490517Ha Electrostatic = -2.7882613Ha Exchange-correlation = 4.5462057Ha Spin polarization = 3.2201162Ha TDDFT excitation energy = 0.0192115Ha Total Energy Binding E Time Iter Ef -1981.865646Ha -11.8517796Ha 4390.2m 10 Df binding energy extrapolated to T=0K -11.8517779 Ha -322.50342 eV Diel. energy -0.033187 -0.033187 ============================================================================= DMol3/COSMO Results cosmo energy [Hartree atomic units] [eV] [kcal/mol] Total energy = -1981.865646 Total energy + OC corr. = -1981.865646 Dielectric (solvation) energy = -0.033187 -0.903 -20.83 Diel. energy + OC corr. = -0.033187 -0.903 -20.83 Surface area of cavity [au] = 1668.096 Total Volume of cavity [au] = 3719.967 Surface area of cavity [A**2] = 467.114332 Total Volume of cavity [A**3] = 551.242213 screening charge cosmo = -0.00000 corrected total = -0.00000 ============================================================================= Calculating forces for TDDFT excitation with energy 0.019212 Ha Using finite displacements Atom Coordinate Displ. (a0) Energy (Ha) 1 1 -0.010000 -1981.8656186 1 1 0.010000 -1981.8656163 1 2 -0.010000 -1981.8656222 1 2 0.010000 -1981.8656101 1 3 -0.010000 -1981.8656163 1 3 0.010000 -1981.8656250 2 1 -0.010000 -1981.8656113 2 1 0.010000 -1981.8656274 2 2 -0.010000 -1981.8656039 2 2 0.010000 -1981.8656230 2 3 -0.010000 -1981.8656350 2 3 0.010000 -1981.8656062 3 1 -0.010000 -1981.8656124 3 1 0.010000 -1981.8656274 3 2 -0.010000 -1981.8656182 3 2 0.010000 -1981.8656174 3 3 -0.010000 -1981.8656210 3 3 0.010000 -1981.8656290 4 1 -0.010000 -1981.8656220 4 1 0.010000 -1981.8656228 4 2 -0.010000 -1981.8656146 4 2 0.010000 -1981.8656209 4 3 -0.010000 -1981.8656155 4 3 0.010000 -1981.8656346 5 1 -0.010000 -1981.8656134 5 1 0.010000 -1981.8656306 5 2 -0.010000 -1981.8656139 5 2 0.010000 -1981.8656195 5 3 -0.010000 -1981.8656284 5 3 0.010000 -1981.8656178 6 1 -0.010000 -1981.8656311 6 1 0.010000 -1981.8656090 6 2 -0.010000 -1981.8656254 6 2 0.010000 -1981.8656088 6 3 -0.010000 -1981.8656210 6 3 0.010000 -1981.8656280 7 1 -0.010000 -1981.8656375 7 1 0.010000 -1981.8656119 7 2 -0.010000 -1981.8656154 7 2 0.010000 -1981.8656298 7 3 -0.010000 -1981.8656274 7 3 0.010000 -1981.8656106 8 1 -0.010000 -1981.8656184 8 1 0.010000 -1981.8656422 8 2 -0.010000 -1981.8656354 8 2 0.010000 -1981.8656343 8 3 -0.010000 -1981.8655978 8 3 0.010000 -1981.8656429 9 1 -0.010000 -1981.8656346 9 1 0.010000 -1981.8656330 9 2 -0.010000 -1981.8656081 9 2 0.010000 -1981.8656313 9 3 -0.010000 -1981.8656383 9 3 0.010000 -1981.8656368 10 1 -0.010000 -1981.8656160 10 1 0.010000 -1981.8656420 10 2 -0.010000 -1981.8656272 10 2 0.010000 -1981.8656210 10 3 -0.010000 -1981.8656189 10 3 0.010000 -1981.8656415 11 1 -0.010000 -1981.8656357 11 1 0.010000 -1981.8656094 11 2 -0.010000 -1981.8656305 11 2 0.010000 -1981.8656365 11 3 -0.010000 -1981.8656326 11 3 0.010000 -1981.8656427 12 1 -0.010000 -1981.8656141 12 1 0.010000 -1981.8656190 12 2 -0.010000 -1981.8656705 12 2 0.010000 -1981.8656050 12 3 -0.010000 -1981.8656687 12 3 0.010000 -1981.8656093 13 1 -0.010000 -1981.8656212 13 1 0.010000 -1981.8656162 13 2 -0.010000 -1981.8656222 13 2 0.010000 -1981.8656230 13 3 -0.010000 -1981.8656089 13 3 0.010000 -1981.8656540 14 1 -0.010000 -1981.8656194 14 1 0.010000 -1981.8656182 14 2 -0.010000 -1981.8656135 14 2 0.010000 -1981.8656242 14 3 -0.010000 -1981.8656311 14 3 0.010000 -1981.8656233 15 1 -0.010000 -1981.8656275 15 1 0.010000 -1981.8656256 15 2 -0.010000 -1981.8656182 15 2 0.010000 -1981.8656399 15 3 -0.010000 -1981.8656316 15 3 0.010000 -1981.8656219 16 1 -0.010000 -1981.8656162 16 1 0.010000 -1981.8656225 16 2 -0.010000 -1981.8656114 16 2 0.010000 -1981.8656238 16 3 -0.010000 -1981.8656280 16 3 0.010000 -1981.8656227 17 1 -0.010000 -1981.8656140 17 1 0.010000 -1981.8656260 17 2 -0.010000 -1981.8656197 17 2 0.010000 -1981.8656150 17 3 -0.010000 -1981.8656278 17 3 0.010000 -1981.8656296 18 1 -0.010000 -1981.8656176 18 1 0.010000 -1981.8656234 18 2 -0.010000 -1981.8656150 18 2 0.010000 -1981.8656157 18 3 -0.010000 -1981.8656208 18 3 0.010000 -1981.8656312 19 1 -0.010000 -1981.8656223 19 1 0.010000 -1981.8656138 19 2 -0.010000 -1981.8656205 19 2 0.010000 -1981.8656157 19 3 -0.010000 -1981.8656275 19 3 0.010000 -1981.8656219 20 1 -0.010000 -1981.8656219 20 1 0.010000 -1981.8656119 20 2 -0.010000 -1981.8656176 20 2 0.010000 -1981.8656138 20 3 -0.010000 -1981.8656221 20 3 0.010000 -1981.8656314 21 1 -0.010000 -1981.8656052 21 1 0.010000 -1981.8656319 21 2 -0.010000 -1981.8656188 21 2 0.010000 -1981.8656261 21 3 -0.010000 -1981.8656207 21 3 0.010000 -1981.8656204 22 1 -0.010000 -1981.8656207 22 1 0.010000 -1981.8656097 22 2 -0.010000 -1981.8656262 22 2 0.010000 -1981.8656213 22 3 -0.010000 -1981.8656077 22 3 0.010000 -1981.8656318 23 1 -0.010000 -1981.8656166 23 1 0.010000 -1981.8656169 23 2 -0.010000 -1981.8656198 23 2 0.010000 -1981.8656215 23 3 -0.010000 -1981.8656202 23 3 0.010000 -1981.8656200 24 1 -0.010000 -1981.8656294 24 1 0.010000 -1981.8656120 24 2 -0.010000 -1981.8656246 24 2 0.010000 -1981.8656207 24 3 -0.010000 -1981.8656177 24 3 0.010000 -1981.8656214 25 1 -0.010000 -1981.8656178 25 1 0.010000 -1981.8656198 25 2 -0.010000 -1981.8656265 25 2 0.010000 -1981.8656317 25 3 -0.010000 -1981.8656386 25 3 0.010000 -1981.8656089 26 1 -0.010000 -1981.8656354 26 1 0.010000 -1981.8656365 26 2 -0.010000 -1981.8656431 26 2 0.010000 -1981.8656429 26 3 -0.010000 -1981.8656360 26 3 0.010000 -1981.8656373 27 1 -0.010000 -1981.8656469 27 1 0.010000 -1981.8656401 27 2 -0.010000 -1981.8656345 27 2 0.010000 -1981.8656311 27 3 -0.010000 -1981.8656350 27 3 0.010000 -1981.8656415 28 1 -0.010000 -1981.8656366 28 1 0.010000 -1981.8656347 28 2 -0.010000 -1981.8656340 28 2 0.010000 -1981.8656368 28 3 -0.010000 -1981.8656442 28 3 0.010000 -1981.8656425 29 1 -0.010000 -1981.8656429 29 1 0.010000 -1981.8656441 29 2 -0.010000 -1981.8656342 29 2 0.010000 -1981.8656323 29 3 -0.010000 -1981.8656380 29 3 0.010000 -1981.8656395 30 1 -0.010000 -1981.8656356 30 1 0.010000 -1981.8656364 30 2 -0.010000 -1981.8656354 30 2 0.010000 -1981.8656368 30 3 -0.010000 -1981.8656440 30 3 0.010000 -1981.8656428 31 1 -0.010000 -1981.8656340 31 1 0.010000 -1981.8656366 31 2 -0.010000 -1981.8656413 31 2 0.010000 -1981.8656418 31 3 -0.010000 -1981.8656346 31 3 0.010000 -1981.8656379 32 1 -0.010000 -1981.8656347 32 1 0.010000 -1981.8656353 32 2 -0.010000 -1981.8656402 32 2 0.010000 -1981.8656369 32 3 -0.010000 -1981.8656442 32 3 0.010000 -1981.8656441 33 1 -0.010000 -1981.8656427 33 1 0.010000 -1981.8656431 33 2 -0.010000 -1981.8656344 33 2 0.010000 -1981.8656273 33 3 -0.010000 -1981.8656429 33 3 0.010000 -1981.8656371 34 1 -0.010000 -1981.8656343 34 1 0.010000 -1981.8656373 34 2 -0.010000 -1981.8656437 34 2 0.010000 -1981.8656395 34 3 -0.010000 -1981.8656373 34 3 0.010000 -1981.8656359 35 1 -0.010000 -1981.8656321 35 1 0.010000 -1981.8656350 35 2 -0.010000 -1981.8656379 35 2 0.010000 -1981.8656372 35 3 -0.010000 -1981.8656430 35 3 0.010000 -1981.8656431 36 1 -0.010000 -1981.8656411 36 1 0.010000 -1981.8656447 36 2 -0.010000 -1981.8656372 36 2 0.010000 -1981.8656356 36 3 -0.010000 -1981.8656342 36 3 0.010000 -1981.8656351 37 1 -0.010000 -1981.8656359 37 1 0.010000 -1981.8656341 37 2 -0.010000 -1981.8656423 37 2 0.010000 -1981.8656439 37 3 -0.010000 -1981.8656371 37 3 0.010000 -1981.8656345 38 1 -0.010000 -1981.8656341 38 1 0.010000 -1981.8656315 38 2 -0.010000 -1981.8656372 38 2 0.010000 -1981.8656387 38 3 -0.010000 -1981.8656444 38 3 0.010000 -1981.8656424 39 1 -0.010000 -1981.8656442 39 1 0.010000 -1981.8656417 39 2 -0.010000 -1981.8656361 39 2 0.010000 -1981.8656362 39 3 -0.010000 -1981.8656359 39 3 0.010000 -1981.8656354 40 1 -0.010000 -1981.8656341 40 1 0.010000 -1981.8656371 40 2 -0.010000 -1981.8656436 40 2 0.010000 -1981.8656426 40 3 -0.010000 -1981.8656336 40 3 0.010000 -1981.8656371 41 1 -0.010000 -1981.8656087 41 1 0.010000 -1981.8656220 41 2 -0.010000 -1981.8656124 41 2 0.010000 -1981.8656161 41 3 -0.010000 -1981.8655987 41 3 0.010000 -1981.8656425 42 1 -0.010000 -1981.8656451 42 1 0.010000 -1981.8656288 42 2 -0.010000 -1981.8655953 42 2 0.010000 -1981.8656574 42 3 -0.010000 -1981.8656482 42 3 0.010000 -1981.8655999 43 1 -0.010000 -1981.8656201 43 1 0.010000 -1981.8655983 43 2 -0.010000 -1981.8656245 43 2 0.010000 -1981.8656156 43 3 -0.010000 -1981.8656223 43 3 0.010000 -1981.8655990 44 1 -0.010000 -1981.8656163 44 1 0.010000 -1981.8656226 44 2 -0.010000 -1981.8656448 44 2 0.010000 -1981.8656369 44 3 -0.010000 -1981.8656235 44 3 0.010000 -1981.8656676 45 1 -0.010000 -1981.8656087 45 1 0.010000 -1981.8656118 45 2 -0.010000 -1981.8656357 45 2 0.010000 -1981.8656336 45 3 -0.010000 -1981.8656136 45 3 0.010000 -1981.8656198 46 1 -0.010000 -1981.8656198 46 1 0.010000 -1981.8656082 46 2 -0.010000 -1981.8656889 46 2 0.010000 -1981.8656284 46 3 -0.010000 -1981.8656643 46 3 0.010000 -1981.8656111 47 1 -0.010000 -1981.8656208 47 1 0.010000 -1981.8656086 47 2 -0.010000 -1981.8656355 47 2 0.010000 -1981.8656321 47 3 -0.010000 -1981.8656180 47 3 0.010000 -1981.8656173 48 1 -0.010000 -1981.8656133 48 1 0.010000 -1981.8656083 48 2 -0.010000 -1981.8656362 48 2 0.010000 -1981.8656339 48 3 -0.010000 -1981.8656096 48 3 0.010000 -1981.8656246 49 1 -0.010000 -1981.8655959 49 1 0.010000 -1981.8656274 49 2 -0.010000 -1981.8656344 49 2 0.010000 -1981.8656350 49 3 -0.010000 -1981.8656160 49 3 0.010000 -1981.8656114 50 1 -0.010000 -1981.8656164 50 1 0.010000 -1981.8656189 50 2 -0.010000 -1981.8656122 50 2 0.010000 -1981.8656290 50 3 -0.010000 -1981.8656232 50 3 0.010000 -1981.8656164 51 1 -0.010000 -1981.8656458 51 1 0.010000 -1981.8656381 51 2 -0.010000 -1981.8656313 51 2 0.010000 -1981.8656334 51 3 -0.010000 -1981.8656262 51 3 0.010000 -1981.8656278 52 1 -0.010000 -1981.8656106 52 1 0.010000 -1981.8656290 52 2 -0.010000 -1981.8656442 52 2 0.010000 -1981.8656392 52 3 -0.010000 -1981.8656369 52 3 0.010000 -1981.8656430 53 1 -0.010000 -1981.8656314 53 1 0.010000 -1981.8656326 53 2 -0.010000 -1981.8656363 53 2 0.010000 -1981.8656327 53 3 -0.010000 -1981.8656443 53 3 0.010000 -1981.8656357 54 1 -0.010000 -1981.8656484 54 1 0.010000 -1981.8656356 54 2 -0.010000 -1981.8656381 54 2 0.010000 -1981.8656296 54 3 -0.010000 -1981.8656359 54 3 0.010000 -1981.8656391 55 1 -0.010000 -1981.8656394 55 1 0.010000 -1981.8656254 55 2 -0.010000 -1981.8656457 55 2 0.010000 -1981.8656332 55 3 -0.010000 -1981.8656437 55 3 0.010000 -1981.8656359 56 1 -0.010000 -1981.8656301 56 1 0.010000 -1981.8656259 56 2 -0.010000 -1981.8656402 56 2 0.010000 -1981.8656470 56 3 -0.010000 -1981.8656432 56 3 0.010000 -1981.8656429 57 1 -0.010000 -1981.8656384 57 1 0.010000 -1981.8656399 57 2 -0.010000 -1981.8656398 57 2 0.010000 -1981.8656471 57 3 -0.010000 -1981.8656321 57 3 0.010000 -1981.8656321 58 1 -0.010000 -1981.8656261 58 1 0.010000 -1981.8656299 58 2 -0.010000 -1981.8656424 58 2 0.010000 -1981.8656446 58 3 -0.010000 -1981.8656439 58 3 0.010000 -1981.8656421 59 1 -0.010000 -1981.8656408 59 1 0.010000 -1981.8656305 59 2 -0.010000 -1981.8656423 59 2 0.010000 -1981.8656436 59 3 -0.010000 -1981.8656355 59 3 0.010000 -1981.8656269 60 1 -0.010000 -1981.8656317 60 1 0.010000 -1981.8656310 60 2 -0.010000 -1981.8656394 60 2 0.010000 -1981.8656405 60 3 -0.010000 -1981.8656428 60 3 0.010000 -1981.8656413 61 1 -0.010000 -1981.8656432 61 1 0.010000 -1981.8656421 61 2 -0.010000 -1981.8656295 61 2 0.010000 -1981.8656313 61 3 -0.010000 -1981.8656425 61 3 0.010000 -1981.8656435 62 1 -0.010000 -1981.8656397 62 1 0.010000 -1981.8656380 62 2 -0.010000 -1981.8656441 62 2 0.010000 -1981.8656429 62 3 -0.010000 -1981.8656344 62 3 0.010000 -1981.8656324 ========================================= Done calculating TDDFT forces Excitation energy: 0.019212 Ha Ground state dissociation energy: -11.870991 Ha Total energy for optimization: -1981.865646 Ha df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df C -8.625565 -3.468779 -8.020890 0.000113 0.000607 -0.000438 df C -6.768025 -5.311517 -7.662118 -0.000809 -0.000955 0.001439 df C -4.868451 -4.948617 -5.864332 -0.000751 0.000043 -0.000399 df C -4.816817 -2.749825 -4.387303 -0.000043 -0.000316 -0.000956 df C -6.727062 -0.938456 -4.717272 -0.000862 -0.000282 0.000527 df C -8.600638 -1.280909 -6.540878 0.001106 0.000828 -0.000345 df C -2.771744 -2.273243 -2.485956 0.001278 -0.000720 0.000845 df C -2.793539 -3.845424 -0.371862 -0.001191 0.000057 -0.002260 df O -3.938382 -5.698885 0.392206 0.000083 -0.001160 0.000075 df N -1.048134 -0.380413 -2.572949 -0.001303 0.000306 -0.001128 df O -0.725843 -2.805484 1.756587 0.001316 -0.000301 -0.000501 df N 1.391189 -4.041693 1.525750 -0.000244 0.003274 0.002966 df C 3.404453 -3.194530 2.807040 0.000253 -0.000038 -0.002253 df C 3.547328 -0.727400 4.071142 0.000061 -0.000538 0.000387 df C 5.579315 -4.878149 2.741436 0.000094 -0.001084 0.000485 df C 5.635379 0.843084 3.552359 -0.000314 -0.000621 0.000266 df C 5.873592 3.179075 4.741665 -0.000599 0.000233 -0.000088 df C 4.062790 3.946308 6.505209 -0.000291 -0.000037 -0.000519 df C 1.986779 2.393350 7.036952 0.000428 0.000243 0.000280 df C 1.693612 0.090025 5.796680 0.000498 0.000192 -0.000462 df C 7.493383 -4.635290 4.593919 -0.001333 -0.000367 0.000013 df C 9.596779 -6.202527 4.545553 0.000554 0.000244 -0.001207 df C 9.825074 -8.053857 2.668605 -0.000017 -0.000086 0.000009 df C 7.928948 -8.340262 0.842751 0.000871 0.000191 -0.000186 df C 5.818348 -6.784183 0.874445 -0.000101 -0.000258 0.001485 df H -10.093493 -3.738441 -9.440707 -0.000054 0.000009 -0.000065 df H -6.770904 -7.019425 -8.813883 0.000338 0.000168 -0.000326 df H -3.398935 -6.372762 -5.617552 0.000092 -0.000143 0.000089 df H -6.727546 0.752949 -3.542977 -0.000061 0.000094 -0.000072 df H -10.062078 0.150224 -6.785220 -0.000040 -0.000067 0.000057 df H 7.034947 0.242938 2.164830 -0.000131 -0.000029 -0.000166 df H 7.476038 4.394952 4.303113 -0.000029 0.000165 0.000006 df H 4.264327 5.759038 7.464522 -0.000016 0.000353 0.000287 df H 0.579654 2.993542 8.417435 -0.000151 0.000208 0.000066 df H 0.070803 -1.102257 6.208964 -0.000144 0.000036 -0.000004 df H 7.286299 -3.244191 6.094060 -0.000181 0.000082 -0.000043 df H 11.049180 -6.015232 5.991667 0.000091 -0.000079 0.000132 df H 11.478019 -9.279381 2.629844 0.000133 -0.000073 0.000101 df H 8.120652 -9.770932 -0.624279 0.000128 -0.000003 0.000026 df H 4.376488 -6.943301 -0.582339 -0.000150 0.000051 -0.000174 df C -0.513264 0.174596 -7.191189 -0.000670 -0.000185 -0.002188 df N -1.198901 1.217505 -4.676761 0.000816 -0.003108 0.002414 df S 0.451733 3.910507 -3.961257 0.001087 0.000445 0.001167 df C -1.269843 5.071597 -1.319797 -0.000313 0.000397 -0.002205 df C 0.052706 5.651982 0.882424 -0.000157 0.000104 -0.000310 df C -1.243946 6.730010 2.910293 0.000580 0.003026 0.002660 df C -3.849272 7.188255 2.790541 0.000612 0.000171 0.000032 df C -5.136436 6.581650 0.542268 0.000249 0.000115 -0.000747 df C -3.868373 5.544957 -1.515518 -0.001573 -0.000029 0.000228 df C -5.245899 8.278481 5.010839 -0.000125 -0.000841 0.000343 df O 0.061781 5.592705 -6.131814 0.000383 -0.000108 -0.000081 df O 3.059416 3.432620 -3.166307 -0.000918 0.000252 -0.000305 df H 1.061204 -1.167054 -7.015841 -0.000056 0.000178 0.000426 df H 0.036304 1.736520 -8.432688 0.000639 0.000429 -0.000163 df H -2.163760 -0.772433 -7.996209 0.000703 0.000625 0.000390 df H 2.062464 5.235339 1.014928 0.000210 -0.000341 0.000018 df H -0.216269 7.164544 4.642601 -0.000074 -0.000365 -0.000000 df H -7.168592 6.906208 0.418187 -0.000191 -0.000112 0.000091 df H -4.878770 5.092181 -3.249787 0.000513 -0.000064 0.000432 df H -7.031242 7.270416 5.337245 0.000035 -0.000053 0.000076 df H -5.729445 10.272086 4.671049 0.000056 -0.000087 -0.000054 df H -4.107817 8.187205 6.740574 0.000084 0.000062 0.000103 Evaluating last optimization step: Predicted energy change = -0.000541 Ha Actual energy change = -0.000487 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 C -4.564453 -1.835599 -4.244472 2 C -3.581485 -2.810734 -4.054618 3 C -2.576274 -2.618695 -3.103271 4 C -2.548950 -1.455145 -2.321661 5 C -3.559808 -0.496610 -2.496273 6 C -4.551262 -0.677828 -3.461284 7 C -1.466744 -1.202949 -1.315511 8 C -1.478277 -2.034911 -0.196781 9 O -2.084102 -3.015720 0.207546 10 N -0.554649 -0.201306 -1.361546 11 O -0.384100 -1.484598 0.929546 12 N 0.736185 -2.138772 0.807392 13 C 1.801559 -1.690472 1.485422 14 C 1.877165 -0.384923 2.154355 15 C 2.952447 -2.581405 1.450705 16 C 2.982114 0.446141 1.879828 17 C 3.108171 1.682294 2.509181 18 C 2.149936 2.088297 3.442408 19 C 1.051358 1.266506 3.723795 20 C 0.896221 0.047639 3.067471 21 C 3.965328 -2.452890 2.430997 22 C 5.078397 -3.282236 2.405403 23 C 5.199205 -4.261918 1.412165 24 C 4.195819 -4.413477 0.445964 25 C 3.078937 -3.590035 0.462736 26 H -5.341247 -1.978298 -4.995807 27 H -3.583008 -3.714520 -4.664106 28 H -1.798639 -3.372320 -2.972680 29 H -3.560064 0.398444 -1.874862 30 H -5.324623 0.079495 -3.590584 31 H 3.722734 0.128557 1.145579 32 H 3.956149 2.325708 2.277109 33 H 2.256585 3.047552 3.950055 34 H 0.306740 1.584114 4.454315 35 H 0.037467 -0.583289 3.285642 36 H 3.855744 -1.716752 3.224838 37 H 5.846974 -3.183124 3.170654 38 H 6.073906 -4.910437 1.391653 39 H 4.297264 -5.170555 -0.330354 40 H 2.315938 -3.674237 -0.308160 41 C -0.271608 0.092392 -3.805413 42 N -0.634431 0.644276 -2.474835 43 S 0.239047 2.069351 -2.096207 44 C -0.671972 2.683773 -0.698406 45 C 0.027891 2.990900 0.466958 46 C -0.658268 3.561368 1.540060 47 C -2.036947 3.803861 1.476691 48 C -2.718085 3.482859 0.286956 49 C -2.047055 2.934265 -0.801977 50 C -2.776010 4.380783 2.651622 51 O 0.032693 2.959532 -3.244816 52 O 1.618973 1.816464 -1.675538 53 H 0.561565 -0.617578 -3.712623 54 H 0.019211 0.918927 -4.462387 55 H -1.145012 -0.408754 -4.231412 56 H 1.091409 2.770422 0.537077 57 H -0.114445 3.791313 2.456759 58 H -3.793455 3.654608 0.221295 59 H -2.581734 2.694666 -1.719713 60 H -3.720773 3.847338 2.824349 61 H -3.031892 5.435754 2.471813 62 H -2.173763 4.332482 3.566958 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.000948 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.563348 Norm of Displacement of Cartesian Coordinates: 2.331974 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 16 -1981.8656463 -0.0004869 0.003274 0.636479 Step 16 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.486868E-03 | 0.200000E-04 | Ha | No | <-- DELOC | |F|max | 0.327418E-02 | 0.211671E-02 | au | No | <-- DELOC | |dR|max | 0.636479E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC cubic simple grid used for COSMO Total Energy Binding E Cnvgnce Time Iter Ef -1981.831316Ha -11.8174489Ha 1.12E-02 5178.7m 1 Ef -1981.881480Ha -11.8676129Ha 8.73E-03 5178.7m 2 Ef -1981.881657Ha -11.8677901Ha 6.38E-03 5178.7m 3 Ef -1981.882006Ha -11.8681392Ha 2.42E-03 5178.8m 4 Ef -1981.881625Ha -11.8677587Ha 8.58E-04 5178.8m 5 Ef -1981.881517Ha -11.8676506Ha 3.11E-04 5178.8m 6 Ef -1981.881490Ha -11.8676233Ha 1.16E-04 5178.9m 7 Ef -1981.881483Ha -11.8676164Ha 5.57E-05 5178.9m 8 Ef -1981.881480Ha -11.8676137Ha 2.01E-05 5178.9m 9 Ef -1981.881479Ha -11.8676128Ha 1.03E-05 5179.0m 10 Ef -1981.881479Ha -11.8676119Ha 5.09E-06 5179.0m 11 Message: SCF converged Smearing energy -kTS_e= -0.000012Ha Energy of Highest Occupied Molecular Orbital: -0.18097Ha -4.924eV Energy of Lowest Unoccupied Molecular Orbital: -0.16495Ha -4.488eV HOMO is orbital number 134 LUMO is orbital number 135 state eigenvalue occupation (au) (ev) 1 + 1 a -88.236864 -2401.048 2.000 2 + 2 a -18.806368 -511.748 2.000 3 + 3 a -18.798483 -511.533 2.000 4 + 4 a -18.768235 -510.710 2.000 5 + 5 a -18.766665 -510.667 2.000 6 + 6 a -14.078568 -383.097 2.000 7 + 7 a -14.074411 -382.984 2.000 8 + 8 a -14.028418 -381.733 2.000 9 + 9 a -10.040413 -273.214 2.000 10 + 10 a -9.978994 -271.542 2.000 11 + 11 a -9.925041 -270.074 2.000 12 + 12 a -9.923200 -270.024 2.000 13 + 13 a -9.918194 -269.888 2.000 14 + 14 a -9.914013 -269.774 2.000 15 + 15 a -9.907398 -269.594 2.000 16 + 16 a -9.906124 -269.559 2.000 17 + 17 a -9.902445 -269.459 2.000 18 + 18 a -9.902067 -269.449 2.000 19 + 19 a -9.901940 -269.446 2.000 20 + 20 a -9.895960 -269.283 2.000 21 + 21 a -9.895572 -269.272 2.000 22 + 22 a -9.895385 -269.267 2.000 23 + 23 a -9.895365 -269.267 2.000 24 + 24 a -9.894311 -269.238 2.000 25 + 25 a -9.894036 -269.231 2.000 26 + 26 a -9.892171 -269.180 2.000 27 + 27 a -9.885348 -268.994 2.000 28 + 28 a -9.884253 -268.964 2.000 29 + 29 a -9.884078 -268.960 2.000 30 + 30 a -9.883505 -268.944 2.000 31 + 31 a -9.883329 -268.939 2.000 32 + 32 a -9.881556 -268.891 2.000 33 + 33 a -9.881160 -268.880 2.000 34 + 34 a -9.881069 -268.878 2.000 35 + 35 a -9.880418 -268.860 2.000 36 + 36 a -9.879650 -268.839 2.000 37 + 37 a -9.876629 -268.757 2.000 38 + 38 a -7.839810 -213.332 2.000 39 + 39 a -5.860566 -159.474 2.000 40 + 40 a -5.859396 -159.442 2.000 41 + 41 a -5.858127 -159.408 2.000 42 + 42 a -1.043589 -28.398 2.000 43 + 43 a -1.031063 -28.057 2.000 44 + 44 a -0.995109 -27.078 2.000 45 + 45 a -0.957228 -26.048 2.000 46 + 46 a -0.934110 -25.418 2.000 47 + 47 a -0.825015 -22.450 2.000 48 + 48 a -0.802863 -21.847 2.000 49 + 49 a -0.799916 -21.767 2.000 50 + 50 a -0.790688 -21.516 2.000 51 + 51 a -0.776440 -21.128 2.000 52 + 52 a -0.752970 -20.489 2.000 53 + 53 a -0.730634 -19.882 2.000 54 + 54 a -0.716468 -19.496 2.000 55 + 55 a -0.692687 -18.849 2.000 56 + 56 a -0.690128 -18.779 2.000 57 + 57 a -0.687677 -18.713 2.000 58 + 58 a -0.678573 -18.465 2.000 59 + 59 a -0.677160 -18.426 2.000 60 + 60 a -0.674186 -18.346 2.000 61 + 61 a -0.671828 -18.281 2.000 62 + 62 a -0.662505 -18.028 2.000 63 + 63 a -0.629408 -17.127 2.000 64 + 64 a -0.585120 -15.922 2.000 65 + 65 a -0.576008 -15.674 2.000 66 + 66 a -0.567332 -15.438 2.000 67 + 67 a -0.565991 -15.401 2.000 68 + 68 a -0.561161 -15.270 2.000 69 + 69 a -0.550135 -14.970 2.000 70 + 70 a -0.546444 -14.870 2.000 71 + 71 a -0.537143 -14.616 2.000 72 + 72 a -0.535760 -14.579 2.000 73 + 73 a -0.513155 -13.964 2.000 74 + 74 a -0.510894 -13.902 2.000 75 + 75 a -0.497522 -13.538 2.000 76 + 76 a -0.483593 -13.159 2.000 77 + 77 a -0.477892 -13.004 2.000 78 + 78 a -0.472775 -12.865 2.000 79 + 79 a -0.465562 -12.669 2.000 80 + 80 a -0.454460 -12.366 2.000 81 + 81 a -0.446999 -12.163 2.000 82 + 82 a -0.438127 -11.922 2.000 83 + 83 a -0.434599 -11.826 2.000 84 + 84 a -0.430837 -11.724 2.000 85 + 85 a -0.428404 -11.657 2.000 86 + 86 a -0.423088 -11.513 2.000 87 + 87 a -0.417695 -11.366 2.000 88 + 88 a -0.412975 -11.238 2.000 89 + 89 a -0.408853 -11.125 2.000 90 + 90 a -0.406508 -11.062 2.000 91 + 91 a -0.401190 -10.917 2.000 92 + 92 a -0.398856 -10.853 2.000 93 + 93 a -0.397721 -10.823 2.000 94 + 94 a -0.392075 -10.669 2.000 95 + 95 a -0.389352 -10.595 2.000 96 + 96 a -0.383949 -10.448 2.000 97 + 97 a -0.383429 -10.434 2.000 98 + 98 a -0.380346 -10.350 2.000 99 + 99 a -0.378376 -10.296 2.000 100 + 100 a -0.377689 -10.277 2.000 101 + 101 a -0.372566 -10.138 2.000 102 + 102 a -0.370556 -10.083 2.000 103 + 103 a -0.366182 -9.964 2.000 104 + 104 a -0.354971 -9.659 2.000 105 + 105 a -0.345604 -9.404 2.000 106 + 106 a -0.344522 -9.375 2.000 107 + 107 a -0.339086 -9.227 2.000 108 + 108 a -0.333249 -9.068 2.000 109 + 109 a -0.331074 -9.009 2.000 110 + 110 a -0.329347 -8.962 2.000 111 + 111 a -0.327748 -8.918 2.000 112 + 112 a -0.321523 -8.749 2.000 113 + 113 a -0.317153 -8.630 2.000 114 + 114 a -0.316371 -8.609 2.000 115 + 115 a -0.310635 -8.453 2.000 116 + 116 a -0.309298 -8.416 2.000 117 + 117 a -0.304805 -8.294 2.000 118 + 118 a -0.301968 -8.217 2.000 119 + 119 a -0.298803 -8.131 2.000 120 + 120 a -0.297585 -8.098 2.000 121 + 121 a -0.291385 -7.929 2.000 122 + 122 a -0.286810 -7.804 2.000 123 + 123 a -0.279228 -7.598 2.000 124 + 124 a -0.259337 -7.057 2.000 125 + 125 a -0.249231 -6.782 2.000 126 + 126 a -0.245438 -6.679 2.000 127 + 127 a -0.244330 -6.649 2.000 128 + 128 a -0.242036 -6.586 2.000 129 + 129 a -0.234542 -6.382 2.000 130 + 130 a -0.231198 -6.291 2.000 131 + 131 a -0.230057 -6.260 2.000 132 + 132 a -0.227884 -6.201 2.000 133 + 133 a -0.212215 -5.775 2.000 134 + 134 a -0.180969 -4.924 1.999 135 + 135 a -0.164949 -4.488 0.001 136 + 136 a -0.078081 -2.125 0.000 137 + 137 a -0.075023 -2.041 0.000 138 + 138 a -0.063573 -1.730 0.000 139 + 139 a -0.054950 -1.495 0.000 140 + 140 a -0.053486 -1.455 0.000 141 + 141 a -0.046309 -1.260 0.000 142 + 142 a -0.043272 -1.178 0.000 143 + 143 a -0.031613 -0.860 0.000 144 + 144 a -0.018328 -0.499 0.000 145 + 145 a 0.000757 0.021 0.000 Orbital occupation is: 134 a ( 2) Total number electrons: 268.0 Optical excitations Iteration: 1, roots left: 2, convergence: 2.00E+00 at root: 1, time: 5179.1m Iteration: 2, roots left: 1, convergence: 1.46E-04 at root: 2, time: 5179.1m Iteration: 3, roots left: 1, convergence: 1.52E-05 at root: 2, time: 5179.1m Iteration: 4, roots left: 0, convergence: 4.43E-06 at root: 2, time: 5179.2m TDDFT excitations singlet_alda Summary of 2 lowest TDDFT excitations: singlet_alda From To TD-ex[eV] KS-ex[eV] TD-ex[nm] KS-ex[nm] [Ha] f_osc 134 -> 135 0.44 0.44 2793. 2844. 0.016311 0.000113 133 -> 135 1.32 1.29 938. 964. 0.048592 0.000278 df binding energy -11.8513007Ha -322.49044eV -7436.952kcal/mol Energy components: Sum of atomic energies = -1970.0138667Ha Kinetic = -16.8636679Ha Electrostatic = -2.7705501Ha Exchange-correlation = 4.5464901Ha Spin polarization = 3.2201162Ha TDDFT excitation energy = 0.0163110Ha Total Energy Binding E Time Iter Ef -1981.865167Ha -11.8513007Ha 5179.2m 12 Df binding energy extrapolated to T=0K -11.8512947 Ha -322.49027 eV Diel. energy -0.032146 -0.032146 ============================================================================= DMol3/COSMO Results cosmo energy [Hartree atomic units] [eV] [kcal/mol] Total energy = -1981.865167 Total energy + OC corr. = -1981.865167 Dielectric (solvation) energy = -0.032146 -0.875 -20.17 Diel. energy + OC corr. = -0.032146 -0.875 -20.17 Surface area of cavity [au] = 1673.402 Total Volume of cavity [au] = 3730.406 Surface area of cavity [A**2] = 468.600253 Total Volume of cavity [A**3] = 552.789118 screening charge cosmo = 0.00000 corrected total = 0.00000 ============================================================================= Calculating forces for TDDFT excitation with energy 0.016311 Ha Using finite displacements Atom Coordinate Displ. (a0) Energy (Ha) 1 1 -0.010000 -1981.8651459 1 1 0.010000 -1981.8651282 1 2 -0.010000 -1981.8651437 1 2 0.010000 -1981.8651340 1 3 -0.010000 -1981.8651463 1 3 0.010000 -1981.8651391 2 1 -0.010000 -1981.8651300 2 1 0.010000 -1981.8651473 2 2 -0.010000 -1981.8651363 2 2 0.010000 -1981.8651369 2 3 -0.010000 -1981.8651634 2 3 0.010000 -1981.8651202 3 1 -0.010000 -1981.8651394 3 1 0.010000 -1981.8651487 3 2 -0.010000 -1981.8651439 3 2 0.010000 -1981.8651396 3 3 -0.010000 -1981.8651422 3 3 0.010000 -1981.8651567 4 1 -0.010000 -1981.8651359 4 1 0.010000 -1981.8651502 4 2 -0.010000 -1981.8651304 4 2 0.010000 -1981.8651462 4 3 -0.010000 -1981.8651286 4 3 0.010000 -1981.8651654 5 1 -0.010000 -1981.8651426 5 1 0.010000 -1981.8651419 5 2 -0.010000 -1981.8651346 5 2 0.010000 -1981.8651459 5 3 -0.010000 -1981.8651301 5 3 0.010000 -1981.8651673 6 1 -0.010000 -1981.8651455 6 1 0.010000 -1981.8651350 6 2 -0.010000 -1981.8651361 6 2 0.010000 -1981.8651399 6 3 -0.010000 -1981.8651507 6 3 0.010000 -1981.8651422 7 1 -0.010000 -1981.8651494 7 1 0.010000 -1981.8651476 7 2 -0.010000 -1981.8651306 7 2 0.010000 -1981.8651664 7 3 -0.010000 -1981.8651559 7 3 0.010000 -1981.8651280 8 1 -0.010000 -1981.8650988 8 1 0.010000 -1981.8652013 8 2 -0.010000 -1981.8651792 8 2 0.010000 -1981.8650910 8 3 -0.010000 -1981.8650694 8 3 0.010000 -1981.8652038 9 1 -0.010000 -1981.8651648 9 1 0.010000 -1981.8651426 9 2 -0.010000 -1981.8651278 9 2 0.010000 -1981.8651565 9 3 -0.010000 -1981.8651653 9 3 0.010000 -1981.8651487 10 1 -0.010000 -1981.8651582 10 1 0.010000 -1981.8651387 10 2 -0.010000 -1981.8651591 10 2 0.010000 -1981.8651403 10 3 -0.010000 -1981.8651498 10 3 0.010000 -1981.8651564 11 1 -0.010000 -1981.8651984 11 1 0.010000 -1981.8650831 11 2 -0.010000 -1981.8651580 11 2 0.010000 -1981.8651499 11 3 -0.010000 -1981.8651977 11 3 0.010000 -1981.8651193 12 1 -0.010000 -1981.8651266 12 1 0.010000 -1981.8651439 12 2 -0.010000 -1981.8651926 12 2 0.010000 -1981.8651239 12 3 -0.010000 -1981.8652022 12 3 0.010000 -1981.8651182 13 1 -0.010000 -1981.8651231 13 1 0.010000 -1981.8651551 13 2 -0.010000 -1981.8651282 13 2 0.010000 -1981.8651623 13 3 -0.010000 -1981.8651041 13 3 0.010000 -1981.8652041 14 1 -0.010000 -1981.8651583 14 1 0.010000 -1981.8651241 14 2 -0.010000 -1981.8651411 14 2 0.010000 -1981.8651437 14 3 -0.010000 -1981.8651732 14 3 0.010000 -1981.8651271 15 1 -0.010000 -1981.8651394 15 1 0.010000 -1981.8651438 15 2 -0.010000 -1981.8651521 15 2 0.010000 -1981.8651394 15 3 -0.010000 -1981.8651516 15 3 0.010000 -1981.8651359 16 1 -0.010000 -1981.8651154 16 1 0.010000 -1981.8651649 16 2 -0.010000 -1981.8651387 16 2 0.010000 -1981.8651397 16 3 -0.010000 -1981.8651431 16 3 0.010000 -1981.8651496 17 1 -0.010000 -1981.8651401 17 1 0.010000 -1981.8651401 17 2 -0.010000 -1981.8651347 17 2 0.010000 -1981.8651391 17 3 -0.010000 -1981.8651542 17 3 0.010000 -1981.8651433 18 1 -0.010000 -1981.8651286 18 1 0.010000 -1981.8651558 18 2 -0.010000 -1981.8651380 18 2 0.010000 -1981.8651364 18 3 -0.010000 -1981.8651446 18 3 0.010000 -1981.8651506 19 1 -0.010000 -1981.8651486 19 1 0.010000 -1981.8651302 19 2 -0.010000 -1981.8651563 19 2 0.010000 -1981.8651234 19 3 -0.010000 -1981.8651459 19 3 0.010000 -1981.8651470 20 1 -0.010000 -1981.8651465 20 1 0.010000 -1981.8651337 20 2 -0.010000 -1981.8651288 20 2 0.010000 -1981.8651501 20 3 -0.010000 -1981.8651367 20 3 0.010000 -1981.8651627 21 1 -0.010000 -1981.8651365 21 1 0.010000 -1981.8651457 21 2 -0.010000 -1981.8651414 21 2 0.010000 -1981.8651439 21 3 -0.010000 -1981.8651278 21 3 0.010000 -1981.8651532 22 1 -0.010000 -1981.8651430 22 1 0.010000 -1981.8651331 22 2 -0.010000 -1981.8651460 22 2 0.010000 -1981.8651433 22 3 -0.010000 -1981.8651388 22 3 0.010000 -1981.8651429 23 1 -0.010000 -1981.8651389 23 1 0.010000 -1981.8651377 23 2 -0.010000 -1981.8651449 23 2 0.010000 -1981.8651422 23 3 -0.010000 -1981.8651425 23 3 0.010000 -1981.8651443 24 1 -0.010000 -1981.8651463 24 1 0.010000 -1981.8651368 24 2 -0.010000 -1981.8651475 24 2 0.010000 -1981.8651418 24 3 -0.010000 -1981.8651508 24 3 0.010000 -1981.8651318 25 1 -0.010000 -1981.8651386 25 1 0.010000 -1981.8651388 25 2 -0.010000 -1981.8651404 25 2 0.010000 -1981.8651543 25 3 -0.010000 -1981.8651445 25 3 0.010000 -1981.8651410 26 1 -0.010000 -1981.8651552 26 1 0.010000 -1981.8651575 26 2 -0.010000 -1981.8651645 26 2 0.010000 -1981.8651623 26 3 -0.010000 -1981.8651550 26 3 0.010000 -1981.8651615 27 1 -0.010000 -1981.8651662 27 1 0.010000 -1981.8651626 27 2 -0.010000 -1981.8651557 27 2 0.010000 -1981.8651508 27 3 -0.010000 -1981.8651583 27 3 0.010000 -1981.8651621 28 1 -0.010000 -1981.8651638 28 1 0.010000 -1981.8651482 28 2 -0.010000 -1981.8651492 28 2 0.010000 -1981.8651633 28 3 -0.010000 -1981.8651686 28 3 0.010000 -1981.8651594 29 1 -0.010000 -1981.8651616 29 1 0.010000 -1981.8651671 29 2 -0.010000 -1981.8651592 29 2 0.010000 -1981.8651544 29 3 -0.010000 -1981.8651706 29 3 0.010000 -1981.8651569 30 1 -0.010000 -1981.8651572 30 1 0.010000 -1981.8651563 30 2 -0.010000 -1981.8651575 30 2 0.010000 -1981.8651568 30 3 -0.010000 -1981.8651647 30 3 0.010000 -1981.8651641 31 1 -0.010000 -1981.8651571 31 1 0.010000 -1981.8651549 31 2 -0.010000 -1981.8651582 31 2 0.010000 -1981.8651674 31 3 -0.010000 -1981.8651536 31 3 0.010000 -1981.8651615 32 1 -0.010000 -1981.8651555 32 1 0.010000 -1981.8651562 32 2 -0.010000 -1981.8651595 32 2 0.010000 -1981.8651546 32 3 -0.010000 -1981.8651633 32 3 0.010000 -1981.8651648 33 1 -0.010000 -1981.8651651 33 1 0.010000 -1981.8651637 33 2 -0.010000 -1981.8651564 33 2 0.010000 -1981.8651481 33 3 -0.010000 -1981.8651633 33 3 0.010000 -1981.8651593 34 1 -0.010000 -1981.8651527 34 1 0.010000 -1981.8651601 34 2 -0.010000 -1981.8651680 34 2 0.010000 -1981.8651576 34 3 -0.010000 -1981.8651606 34 3 0.010000 -1981.8651554 35 1 -0.010000 -1981.8651508 35 1 0.010000 -1981.8651582 35 2 -0.010000 -1981.8651574 35 2 0.010000 -1981.8651592 35 3 -0.010000 -1981.8651567 35 3 0.010000 -1981.8651709 36 1 -0.010000 -1981.8651607 36 1 0.010000 -1981.8651675 36 2 -0.010000 -1981.8651521 36 2 0.010000 -1981.8651632 36 3 -0.010000 -1981.8651563 36 3 0.010000 -1981.8651533 37 1 -0.010000 -1981.8651543 37 1 0.010000 -1981.8651578 37 2 -0.010000 -1981.8651609 37 2 0.010000 -1981.8651676 37 3 -0.010000 -1981.8651527 37 3 0.010000 -1981.8651600 38 1 -0.010000 -1981.8651519 38 1 0.010000 -1981.8651568 38 2 -0.010000 -1981.8651558 38 2 0.010000 -1981.8651610 38 3 -0.010000 -1981.8651621 38 3 0.010000 -1981.8651664 39 1 -0.010000 -1981.8651652 39 1 0.010000 -1981.8651625 39 2 -0.010000 -1981.8651602 39 2 0.010000 -1981.8651543 39 3 -0.010000 -1981.8651569 39 3 0.010000 -1981.8651553 40 1 -0.010000 -1981.8651598 40 1 0.010000 -1981.8651559 40 2 -0.010000 -1981.8651652 40 2 0.010000 -1981.8651652 40 3 -0.010000 -1981.8651645 40 3 0.010000 -1981.8651503 41 1 -0.010000 -1981.8651505 41 1 0.010000 -1981.8651283 41 2 -0.010000 -1981.8651466 41 2 0.010000 -1981.8651297 41 3 -0.010000 -1981.8651427 41 3 0.010000 -1981.8651504 42 1 -0.010000 -1981.8651388 42 1 0.010000 -1981.8651760 42 2 -0.010000 -1981.8651270 42 2 0.010000 -1981.8651660 42 3 -0.010000 -1981.8651925 42 3 0.010000 -1981.8650984 43 1 -0.010000 -1981.8651618 43 1 0.010000 -1981.8650953 43 2 -0.010000 -1981.8651389 43 2 0.010000 -1981.8651426 43 3 -0.010000 -1981.8651235 43 3 0.010000 -1981.8651404 44 1 -0.010000 -1981.8651395 44 1 0.010000 -1981.8651355 44 2 -0.010000 -1981.8651580 44 2 0.010000 -1981.8651587 44 3 -0.010000 -1981.8651677 44 3 0.010000 -1981.8651143 45 1 -0.010000 -1981.8651386 45 1 0.010000 -1981.8651251 45 2 -0.010000 -1981.8651472 45 2 0.010000 -1981.8651665 45 3 -0.010000 -1981.8651233 45 3 0.010000 -1981.8651501 46 1 -0.010000 -1981.8651308 46 1 0.010000 -1981.8651401 46 2 -0.010000 -1981.8651435 46 2 0.010000 -1981.8651695 46 3 -0.010000 -1981.8651172 46 3 0.010000 -1981.8651483 47 1 -0.010000 -1981.8651438 47 1 0.010000 -1981.8651283 47 2 -0.010000 -1981.8651585 47 2 0.010000 -1981.8651515 47 3 -0.010000 -1981.8651280 47 3 0.010000 -1981.8651462 48 1 -0.010000 -1981.8651289 48 1 0.010000 -1981.8651373 48 2 -0.010000 -1981.8651575 48 2 0.010000 -1981.8651578 48 3 -0.010000 -1981.8651280 48 3 0.010000 -1981.8651459 49 1 -0.010000 -1981.8651259 49 1 0.010000 -1981.8651470 49 2 -0.010000 -1981.8651363 49 2 0.010000 -1981.8651791 49 3 -0.010000 -1981.8651427 49 3 0.010000 -1981.8651244 50 1 -0.010000 -1981.8651454 50 1 0.010000 -1981.8651334 50 2 -0.010000 -1981.8651433 50 2 0.010000 -1981.8651391 50 3 -0.010000 -1981.8651570 50 3 0.010000 -1981.8651243 51 1 -0.010000 -1981.8651592 51 1 0.010000 -1981.8651657 51 2 -0.010000 -1981.8651535 51 2 0.010000 -1981.8651545 51 3 -0.010000 -1981.8651436 51 3 0.010000 -1981.8651530 52 1 -0.010000 -1981.8651319 52 1 0.010000 -1981.8651480 52 2 -0.010000 -1981.8651667 52 2 0.010000 -1981.8651593 52 3 -0.010000 -1981.8651593 52 3 0.010000 -1981.8651637 53 1 -0.010000 -1981.8651474 53 1 0.010000 -1981.8651600 53 2 -0.010000 -1981.8651631 53 2 0.010000 -1981.8651572 53 3 -0.010000 -1981.8651576 53 3 0.010000 -1981.8651736 54 1 -0.010000 -1981.8651688 54 1 0.010000 -1981.8651592 54 2 -0.010000 -1981.8651628 54 2 0.010000 -1981.8651467 54 3 -0.010000 -1981.8651595 54 3 0.010000 -1981.8651552 55 1 -0.010000 -1981.8651543 55 1 0.010000 -1981.8651549 55 2 -0.010000 -1981.8651656 55 2 0.010000 -1981.8651511 55 3 -0.010000 -1981.8651625 55 3 0.010000 -1981.8651612 56 1 -0.010000 -1981.8651510 56 1 0.010000 -1981.8651472 56 2 -0.010000 -1981.8651631 56 2 0.010000 -1981.8651656 56 3 -0.010000 -1981.8651655 56 3 0.010000 -1981.8651624 57 1 -0.010000 -1981.8651692 57 1 0.010000 -1981.8651510 57 2 -0.010000 -1981.8651646 57 2 0.010000 -1981.8651649 57 3 -0.010000 -1981.8651566 57 3 0.010000 -1981.8651476 58 1 -0.010000 -1981.8651481 58 1 0.010000 -1981.8651513 58 2 -0.010000 -1981.8651679 58 2 0.010000 -1981.8651609 58 3 -0.010000 -1981.8651656 58 3 0.010000 -1981.8651625 59 1 -0.010000 -1981.8651514 59 1 0.010000 -1981.8651681 59 2 -0.010000 -1981.8651673 59 2 0.010000 -1981.8651616 59 3 -0.010000 -1981.8651480 59 3 0.010000 -1981.8651550 60 1 -0.010000 -1981.8651513 60 1 0.010000 -1981.8651542 60 2 -0.010000 -1981.8651605 60 2 0.010000 -1981.8651624 60 3 -0.010000 -1981.8651610 60 3 0.010000 -1981.8651670 61 1 -0.010000 -1981.8651624 61 1 0.010000 -1981.8651657 61 2 -0.010000 -1981.8651462 61 2 0.010000 -1981.8651554 61 3 -0.010000 -1981.8651640 61 3 0.010000 -1981.8651645 62 1 -0.010000 -1981.8651584 62 1 0.010000 -1981.8651613 62 2 -0.010000 -1981.8651624 62 2 0.010000 -1981.8651655 62 3 -0.010000 -1981.8651464 62 3 0.010000 -1981.8651611 ========================================= Done calculating TDDFT forces Excitation energy: 0.016311 Ha Ground state dissociation energy: -11.867612 Ha Total energy for optimization: -1981.865167 Ha df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df C -8.729240 -3.431528 -7.798354 0.000887 0.000484 0.000358 df C -6.856088 -5.257544 -7.445316 -0.000864 -0.000031 0.002162 df C -4.904291 -4.838562 -5.717528 -0.000467 0.000213 -0.000724 df C -4.818625 -2.596375 -4.310682 -0.000715 -0.000787 -0.001840 df C -6.735583 -0.796288 -4.640342 0.000035 -0.000564 -0.001860 df C -8.673081 -1.203934 -6.381771 0.000525 -0.000190 0.000427 df C -2.718341 -2.085147 -2.475825 0.000087 -0.001793 0.001397 df C -2.801698 -3.506673 -0.260808 -0.005123 0.004409 -0.006720 df O -4.033173 -5.239545 0.632497 0.001114 -0.001436 0.000826 df N -0.874150 -0.329999 -2.752084 0.000974 0.000937 -0.000330 df O -0.624338 -2.501748 1.803859 0.005765 0.000407 0.003923 df N 1.433829 -3.832198 1.536349 -0.000861 0.003433 0.004196 df C 3.451242 -3.070031 2.867320 -0.001601 -0.001706 -0.005001 df C 3.599887 -0.657971 4.243694 0.001709 -0.000128 0.002300 df C 5.593850 -4.783207 2.758146 -0.000220 0.000635 0.000782 df C 5.672604 0.946966 3.784429 -0.002478 -0.000052 -0.000324 df C 5.869524 3.260665 5.026076 -0.000002 -0.000222 0.000545 df C 4.011361 3.985391 6.759727 -0.001358 0.000080 -0.000299 df C 1.944344 2.401184 7.226287 0.000917 0.001646 -0.000054 df C 1.704858 0.111015 5.945550 0.000638 -0.001066 -0.001301 df C 7.525995 -4.628669 4.604678 -0.000462 -0.000124 -0.001272 df C 9.583812 -6.251908 4.520694 0.000496 0.000138 -0.000204 df C 9.757988 -8.070952 2.604807 0.000059 0.000131 -0.000088 df C 7.847884 -8.269730 0.781663 0.000476 0.000286 0.000946 df C 5.781478 -6.661151 0.851335 -0.000007 -0.000697 0.000175 df H -10.241837 -3.748182 -9.160921 -0.000115 0.000110 -0.000323 df H -6.897942 -7.003173 -8.537191 0.000179 0.000245 -0.000188 df H -3.428543 -6.256851 -5.466037 0.000779 -0.000705 0.000458 df H -6.711493 0.921095 -3.504061 -0.000278 0.000239 0.000684 df H -10.147230 0.214784 -6.621881 0.000049 0.000034 0.000031 df H 7.103007 0.377245 2.413978 0.000111 -0.000464 -0.000392 df H 7.465535 4.501595 4.639059 -0.000033 0.000244 -0.000076 df H 4.171130 5.789969 7.742453 0.000071 0.000419 0.000199 df H 0.500757 2.973175 8.581966 -0.000372 0.000520 0.000258 df H 0.079637 -1.098223 6.288391 -0.000370 -0.000093 -0.000711 df H 7.348909 -3.280459 6.146726 -0.000343 -0.000555 0.000149 df H 11.043126 -6.139565 5.967032 -0.000174 -0.000336 -0.000365 df H 11.371388 -9.346437 2.537127 -0.000245 -0.000256 -0.000215 df H 7.995849 -9.676929 -0.712838 0.000134 0.000294 0.000081 df H 4.318461 -6.771180 -0.586285 0.000198 0.000002 0.000709 df C -0.439715 0.147031 -7.382340 0.001108 0.000845 -0.000386 df N -1.147436 1.222447 -4.894078 -0.001864 -0.001950 0.004706 df S 0.430944 3.981532 -4.294137 0.003325 -0.000186 -0.000842 df C -1.237771 5.022642 -1.573567 0.000200 -0.000037 0.002671 df C 0.077789 5.349191 0.679661 0.000678 -0.000962 -0.001340 df C -1.218236 6.280793 2.776566 -0.000465 -0.001300 -0.001552 df C -3.796905 6.871282 2.665627 0.000776 0.000346 -0.000909 df C -5.078818 6.507108 0.363064 -0.000420 -0.000011 -0.000895 df C -3.819788 5.588936 -1.755462 -0.001059 -0.002141 0.000917 df C -5.169782 7.853601 4.950609 0.000600 0.000211 0.001634 df O -0.151777 5.631368 -6.446175 -0.000326 -0.000052 -0.000470 df O 3.095595 3.635308 -3.625501 -0.000806 0.000372 -0.000222 df H 1.319061 -0.949792 -7.267881 -0.000632 0.000296 -0.000799 df H -0.208818 1.708002 -8.721304 0.000479 0.000805 0.000218 df H -1.984630 -1.064375 -8.028401 -0.000027 0.000723 0.000066 df H 2.072485 4.862212 0.795356 0.000189 -0.000123 0.000156 df H -0.192895 6.553437 4.544350 0.000912 -0.000016 0.000446 df H -7.088372 6.951026 0.239166 -0.000161 0.000349 0.000156 df H -4.821599 5.331729 -3.537419 -0.000836 0.000284 -0.000350 df H -7.013937 6.924633 5.166184 -0.000144 -0.000096 -0.000301 df H -5.536796 9.892234 4.774027 -0.000166 -0.000457 -0.000027 df H -4.069402 7.550726 6.679738 -0.000143 -0.000156 -0.000733 Evaluating last optimization step: Predicted energy change = -0.000948 Ha Actual energy change = 0.000479 Ha Rejection threshold = 0.000200 Ha Warning: Energy went up too far during optimization. Dismissing last step and starting in new search direction. Message: Number degrees of freedom was redefined 183 *** OPTIMIZATION USES DELOCALIZED INTERNALS *** The preliminary size of active space is : 183 There are : 183 degrees of freedom There are likely: 320 primitive internals Geometry optimization: predicted energy change is -0.001073 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.193000 Norm of Displacement of Cartesian Coordinates: 1.600287 cubic simple grid used for COSMO Warning: small cosmo segm dist 22 559 594 6.1729 -8.6729 4.6680 0.0929 0.4770 Warning: small cosmo segm dist 22 559 639 6.1729 -8.6729 4.6680 0.0335 0.4770 Warning: small cosmo segm dist 23 594 559 6.1776 -8.6454 4.5793 0.0929 0.4154 Warning: small cosmo segm dist 23 594 639 6.1776 -8.6454 4.5793 0.1184 0.4154 Warning: small cosmo segm dist 24 639 559 6.1959 -8.6829 4.6901 0.0335 0.5086 Warning: small cosmo segm dist 24 639 594 6.1959 -8.6829 4.6901 0.1184 0.5086 Warning: small cosmo segm dist 43 982 1278 3.3175 6.7423 -2.0130 0.0956 0.3373 Warning: small cosmo segm dist 52 1278 982 3.2560 6.7514 -1.9404 0.0956 0.4108 Total Energy Binding E Cnvgnce Time Iter Ef -1981.845557Ha -11.8316904Ha 1.02E-02 5396.0m 1 Ef -1981.884459Ha -11.8705919Ha 8.09E-03 5396.1m 2 Ef -1981.885265Ha -11.8713983Ha 4.58E-03 5396.1m 3 Ef -1981.885104Ha -11.8712377Ha 1.76E-03 5396.1m 4 Ef -1981.884829Ha -11.8709619Ha 5.80E-04 5396.1m 5 Ef -1981.884769Ha -11.8709024Ha 2.37E-04 5396.2m 6 Ef -1981.884746Ha -11.8708795Ha 6.41E-05 5396.2m 7 Ef -1981.884743Ha -11.8708764Ha 3.58E-05 5396.2m 8 Ef -1981.884742Ha -11.8708754Ha 1.59E-05 5396.3m 9 Ef -1981.884741Ha -11.8708746Ha 6.79E-06 5396.3m 10 Message: SCF converged Smearing energy -kTS_e= -0.000003Ha Energy of Highest Occupied Molecular Orbital: -0.17972Ha -4.890eV Energy of Lowest Unoccupied Molecular Orbital: -0.16059Ha -4.370eV HOMO is orbital number 134 LUMO is orbital number 135 state eigenvalue occupation (au) (ev) 1 + 1 a -88.238065 -2401.081 2.000 2 + 2 a -18.803270 -511.663 2.000 3 + 3 a -18.799079 -511.549 2.000 4 + 4 a -18.768124 -510.707 2.000 5 + 5 a -18.766649 -510.667 2.000 6 + 6 a -14.082710 -383.210 2.000 7 + 7 a -14.073906 -382.971 2.000 8 + 8 a -14.027683 -381.713 2.000 9 + 9 a -10.038572 -273.164 2.000 10 + 10 a -9.976159 -271.465 2.000 11 + 11 a -9.926155 -270.105 2.000 12 + 12 a -9.923732 -270.039 2.000 13 + 13 a -9.918043 -269.884 2.000 14 + 14 a -9.914105 -269.777 2.000 15 + 15 a -9.907326 -269.592 2.000 16 + 16 a -9.906008 -269.556 2.000 17 + 17 a -9.902428 -269.459 2.000 18 + 18 a -9.902185 -269.452 2.000 19 + 19 a -9.901860 -269.443 2.000 20 + 20 a -9.896524 -269.298 2.000 21 + 21 a -9.896011 -269.284 2.000 22 + 22 a -9.895783 -269.278 2.000 23 + 23 a -9.895145 -269.261 2.000 24 + 24 a -9.893799 -269.224 2.000 25 + 25 a -9.893751 -269.223 2.000 26 + 26 a -9.892636 -269.192 2.000 27 + 27 a -9.884632 -268.975 2.000 28 + 28 a -9.883653 -268.948 2.000 29 + 29 a -9.883436 -268.942 2.000 30 + 30 a -9.882835 -268.926 2.000 31 + 31 a -9.882638 -268.920 2.000 32 + 32 a -9.881398 -268.887 2.000 33 + 33 a -9.881195 -268.881 2.000 34 + 34 a -9.880967 -268.875 2.000 35 + 35 a -9.880302 -268.857 2.000 36 + 36 a -9.879746 -268.842 2.000 37 + 37 a -9.876582 -268.756 2.000 38 + 38 a -7.840920 -213.362 2.000 39 + 39 a -5.861767 -159.507 2.000 40 + 40 a -5.860460 -159.471 2.000 41 + 41 a -5.859215 -159.437 2.000 42 + 42 a -1.044244 -28.415 2.000 43 + 43 a -1.031203 -28.060 2.000 44 + 44 a -0.992810 -27.016 2.000 45 + 45 a -0.959264 -26.103 2.000 46 + 46 a -0.934209 -25.421 2.000 47 + 47 a -0.824678 -22.441 2.000 48 + 48 a -0.802805 -21.845 2.000 49 + 49 a -0.800282 -21.777 2.000 50 + 50 a -0.790605 -21.513 2.000 51 + 51 a -0.776017 -21.117 2.000 52 + 52 a -0.753281 -20.498 2.000 53 + 53 a -0.730736 -19.884 2.000 54 + 54 a -0.716290 -19.491 2.000 55 + 55 a -0.692613 -18.847 2.000 56 + 56 a -0.690204 -18.781 2.000 57 + 57 a -0.687958 -18.720 2.000 58 + 58 a -0.678840 -18.472 2.000 59 + 59 a -0.677267 -18.429 2.000 60 + 60 a -0.674647 -18.358 2.000 61 + 61 a -0.671217 -18.265 2.000 62 + 62 a -0.662140 -18.018 2.000 63 + 63 a -0.630414 -17.154 2.000 64 + 64 a -0.585610 -15.935 2.000 65 + 65 a -0.576439 -15.686 2.000 66 + 66 a -0.567571 -15.444 2.000 67 + 67 a -0.566051 -15.403 2.000 68 + 68 a -0.560958 -15.264 2.000 69 + 69 a -0.549893 -14.963 2.000 70 + 70 a -0.545864 -14.854 2.000 71 + 71 a -0.536965 -14.612 2.000 72 + 72 a -0.535706 -14.577 2.000 73 + 73 a -0.513942 -13.985 2.000 74 + 74 a -0.511144 -13.909 2.000 75 + 75 a -0.497505 -13.538 2.000 76 + 76 a -0.485040 -13.199 2.000 77 + 77 a -0.478151 -13.011 2.000 78 + 78 a -0.472700 -12.863 2.000 79 + 79 a -0.465659 -12.671 2.000 80 + 80 a -0.453492 -12.340 2.000 81 + 81 a -0.446773 -12.157 2.000 82 + 82 a -0.437487 -11.905 2.000 83 + 83 a -0.434333 -11.819 2.000 84 + 84 a -0.431353 -11.738 2.000 85 + 85 a -0.428265 -11.654 2.000 86 + 86 a -0.422929 -11.508 2.000 87 + 87 a -0.418719 -11.394 2.000 88 + 88 a -0.413905 -11.263 2.000 89 + 89 a -0.408863 -11.126 2.000 90 + 90 a -0.405686 -11.039 2.000 91 + 91 a -0.401369 -10.922 2.000 92 + 92 a -0.398911 -10.855 2.000 93 + 93 a -0.397715 -10.822 2.000 94 + 94 a -0.391564 -10.655 2.000 95 + 95 a -0.388944 -10.584 2.000 96 + 96 a -0.384210 -10.455 2.000 97 + 97 a -0.383858 -10.445 2.000 98 + 98 a -0.380534 -10.355 2.000 99 + 99 a -0.379239 -10.320 2.000 100 + 100 a -0.377256 -10.266 2.000 101 + 101 a -0.372484 -10.136 2.000 102 + 102 a -0.370607 -10.085 2.000 103 + 103 a -0.365232 -9.938 2.000 104 + 104 a -0.354350 -9.642 2.000 105 + 105 a -0.345368 -9.398 2.000 106 + 106 a -0.343921 -9.359 2.000 107 + 107 a -0.339698 -9.244 2.000 108 + 108 a -0.333154 -9.066 2.000 109 + 109 a -0.330783 -9.001 2.000 110 + 110 a -0.329724 -8.972 2.000 111 + 111 a -0.327464 -8.911 2.000 112 + 112 a -0.321870 -8.759 2.000 113 + 113 a -0.316377 -8.609 2.000 114 + 114 a -0.316242 -8.605 2.000 115 + 115 a -0.310468 -8.448 2.000 116 + 116 a -0.308359 -8.391 2.000 117 + 117 a -0.304281 -8.280 2.000 118 + 118 a -0.301469 -8.203 2.000 119 + 119 a -0.298858 -8.132 2.000 120 + 120 a -0.297696 -8.101 2.000 121 + 121 a -0.292095 -7.948 2.000 122 + 122 a -0.285780 -7.776 2.000 123 + 123 a -0.278578 -7.581 2.000 124 + 124 a -0.259448 -7.060 2.000 125 + 125 a -0.249445 -6.788 2.000 126 + 126 a -0.245361 -6.677 2.000 127 + 127 a -0.244328 -6.648 2.000 128 + 128 a -0.242598 -6.601 2.000 129 + 129 a -0.234642 -6.385 2.000 130 + 130 a -0.232196 -6.318 2.000 131 + 131 a -0.230002 -6.259 2.000 132 + 132 a -0.227291 -6.185 2.000 133 + 133 a -0.211827 -5.764 2.000 134 + 134 a -0.179719 -4.890 2.000 135 + 135 a -0.160589 -4.370 0.000 136 + 136 a -0.077713 -2.115 0.000 137 + 137 a -0.074803 -2.036 0.000 138 + 138 a -0.063946 -1.740 0.000 139 + 139 a -0.054967 -1.496 0.000 140 + 140 a -0.054013 -1.470 0.000 141 + 141 a -0.046293 -1.260 0.000 142 + 142 a -0.042863 -1.166 0.000 143 + 143 a -0.030652 -0.834 0.000 144 + 144 a -0.014757 -0.402 0.000 145 + 145 a 0.002958 0.080 0.000 Orbital occupation is: 134 a ( 2) Total number electrons: 268.0 Optical excitations Iteration: 1, roots left: 2, convergence: 2.00E+00 at root: 1, time: 5396.4m Iteration: 2, roots left: 2, convergence: 1.30E-04 at root: 2, time: 5396.4m Iteration: 3, roots left: 1, convergence: 1.66E-05 at root: 2, time: 5396.4m Iteration: 4, roots left: 0, convergence: 4.71E-06 at root: 2, time: 5396.5m TDDFT excitations singlet_alda Summary of 2 lowest TDDFT excitations: singlet_alda From To TD-ex[eV] KS-ex[eV] TD-ex[nm] KS-ex[nm] [Ha] f_osc 134 -> 135 0.53 0.52 2340. 2382. 0.019471 0.000207 133 -> 135 1.43 1.39 868. 889. 0.052499 0.000707 df binding energy -11.8514030Ha -322.49322eV -7437.016kcal/mol Energy components: Sum of atomic energies = -1970.0138667Ha Kinetic = -16.8596647Ha Electrostatic = -2.7791103Ha Exchange-correlation = 4.5477844Ha Spin polarization = 3.2201162Ha TDDFT excitation energy = 0.0194712Ha Total Energy Binding E Time Iter Ef -1981.865270Ha -11.8514030Ha 5396.5m 11 Df binding energy extrapolated to T=0K -11.8514015 Ha -322.49318 eV Diel. energy -0.033000 -0.033000 ============================================================================= DMol3/COSMO Results cosmo energy [Hartree atomic units] [eV] [kcal/mol] Total energy = -1981.865270 Total energy + OC corr. = -1981.865270 Dielectric (solvation) energy = -0.033000 -0.898 -20.71 Diel. energy + OC corr. = -0.033000 -0.898 -20.71 Surface area of cavity [au] = 1677.023 Total Volume of cavity [au] = 3737.277 Surface area of cavity [A**2] = 469.614390 Total Volume of cavity [A**3] = 553.807291 screening charge cosmo = 0.00001 corrected total = 0.00001 ============================================================================= Calculating forces for TDDFT excitation with energy 0.019471 Ha Using finite displacements Atom Coordinate Displ. (a0) Energy (Ha) 1 1 -0.010000 -1981.8652460 1 1 0.010000 -1981.8652401 1 2 -0.010000 -1981.8652317 1 2 0.010000 -1981.8652535 1 3 -0.010000 -1981.8652543 1 3 0.010000 -1981.8652394 2 1 -0.010000 -1981.8652464 2 1 0.010000 -1981.8652426 2 2 -0.010000 -1981.8652516 2 2 0.010000 -1981.8652283 2 3 -0.010000 -1981.8652443 2 3 0.010000 -1981.8652500 3 1 -0.010000 -1981.8652384 3 1 0.010000 -1981.8652456 3 2 -0.010000 -1981.8652438 3 2 0.010000 -1981.8652397 3 3 -0.010000 -1981.8652491 3 3 0.010000 -1981.8652472 4 1 -0.010000 -1981.8652477 4 1 0.010000 -1981.8652433 4 2 -0.010000 -1981.8652368 4 2 0.010000 -1981.8652474 4 3 -0.010000 -1981.8652325 4 3 0.010000 -1981.8652650 5 1 -0.010000 -1981.8652511 5 1 0.010000 -1981.8652381 5 2 -0.010000 -1981.8652449 5 2 0.010000 -1981.8652363 5 3 -0.010000 -1981.8652280 5 3 0.010000 -1981.8652564 6 1 -0.010000 -1981.8652416 6 1 0.010000 -1981.8652424 6 2 -0.010000 -1981.8652368 6 2 0.010000 -1981.8652455 6 3 -0.010000 -1981.8652524 6 3 0.010000 -1981.8652431 7 1 -0.010000 -1981.8652469 7 1 0.010000 -1981.8652474 7 2 -0.010000 -1981.8652400 7 2 0.010000 -1981.8652459 7 3 -0.010000 -1981.8652379 7 3 0.010000 -1981.8652427 8 1 -0.010000 -1981.8652182 8 1 0.010000 -1981.8652870 8 2 -0.010000 -1981.8652496 8 2 0.010000 -1981.8652229 8 3 -0.010000 -1981.8652476 8 3 0.010000 -1981.8652400 9 1 -0.010000 -1981.8652683 9 1 0.010000 -1981.8652460 9 2 -0.010000 -1981.8652305 9 2 0.010000 -1981.8652548 9 3 -0.010000 -1981.8652513 9 3 0.010000 -1981.8652689 10 1 -0.010000 -1981.8652620 10 1 0.010000 -1981.8652459 10 2 -0.010000 -1981.8652504 10 2 0.010000 -1981.8652483 10 3 -0.010000 -1981.8652479 10 3 0.010000 -1981.8652631 11 1 -0.010000 -1981.8652830 11 1 0.010000 -1981.8652076 11 2 -0.010000 -1981.8652682 11 2 0.010000 -1981.8652465 11 3 -0.010000 -1981.8652509 11 3 0.010000 -1981.8652706 12 1 -0.010000 -1981.8652157 12 1 0.010000 -1981.8652553 12 2 -0.010000 -1981.8652904 12 2 0.010000 -1981.8652251 12 3 -0.010000 -1981.8652889 12 3 0.010000 -1981.8652287 13 1 -0.010000 -1981.8652337 13 1 0.010000 -1981.8652456 13 2 -0.010000 -1981.8652366 13 2 0.010000 -1981.8652650 13 3 -0.010000 -1981.8652430 13 3 0.010000 -1981.8652634 14 1 -0.010000 -1981.8652477 14 1 0.010000 -1981.8652377 14 2 -0.010000 -1981.8652442 14 2 0.010000 -1981.8652444 14 3 -0.010000 -1981.8652512 14 3 0.010000 -1981.8652543 15 1 -0.010000 -1981.8652564 15 1 0.010000 -1981.8652324 15 2 -0.010000 -1981.8652456 15 2 0.010000 -1981.8652505 15 3 -0.010000 -1981.8652459 15 3 0.010000 -1981.8652486 16 1 -0.010000 -1981.8652331 16 1 0.010000 -1981.8652456 16 2 -0.010000 -1981.8652415 16 2 0.010000 -1981.8652381 16 3 -0.010000 -1981.8652459 16 3 0.010000 -1981.8652488 17 1 -0.010000 -1981.8652415 17 1 0.010000 -1981.8652373 17 2 -0.010000 -1981.8652363 17 2 0.010000 -1981.8652423 17 3 -0.010000 -1981.8652543 17 3 0.010000 -1981.8652451 18 1 -0.010000 -1981.8652395 18 1 0.010000 -1981.8652454 18 2 -0.010000 -1981.8652334 18 2 0.010000 -1981.8652439 18 3 -0.010000 -1981.8652515 18 3 0.010000 -1981.8652470 19 1 -0.010000 -1981.8652420 19 1 0.010000 -1981.8652388 19 2 -0.010000 -1981.8652503 19 2 0.010000 -1981.8652345 19 3 -0.010000 -1981.8652435 19 3 0.010000 -1981.8652518 20 1 -0.010000 -1981.8652422 20 1 0.010000 -1981.8652413 20 2 -0.010000 -1981.8652423 20 2 0.010000 -1981.8652417 20 3 -0.010000 -1981.8652494 20 3 0.010000 -1981.8652551 21 1 -0.010000 -1981.8652426 21 1 0.010000 -1981.8652446 21 2 -0.010000 -1981.8652498 21 2 0.010000 -1981.8652432 21 3 -0.010000 -1981.8652342 21 3 0.010000 -1981.8652533 22 1 -0.010000 -1981.8652417 22 1 0.010000 -1981.8652413 22 2 -0.010000 -1981.8652473 22 2 0.010000 -1981.8652451 22 3 -0.010000 -1981.8652398 22 3 0.010000 -1981.8652434 23 1 -0.010000 -1981.8652369 23 1 0.010000 -1981.8652443 23 2 -0.010000 -1981.8652458 23 2 0.010000 -1981.8652440 23 3 -0.010000 -1981.8652476 23 3 0.010000 -1981.8652435 24 1 -0.010000 -1981.8652501 24 1 0.010000 -1981.8652385 24 2 -0.010000 -1981.8652472 24 2 0.010000 -1981.8652441 24 3 -0.010000 -1981.8652482 24 3 0.010000 -1981.8652382 25 1 -0.010000 -1981.8652412 25 1 0.010000 -1981.8652412 25 2 -0.010000 -1981.8652519 25 2 0.010000 -1981.8652481 25 3 -0.010000 -1981.8652481 25 3 0.010000 -1981.8652412 26 1 -0.010000 -1981.8652587 26 1 0.010000 -1981.8652599 26 2 -0.010000 -1981.8652679 26 2 0.010000 -1981.8652642 26 3 -0.010000 -1981.8652584 26 3 0.010000 -1981.8652615 27 1 -0.010000 -1981.8652655 27 1 0.010000 -1981.8652676 27 2 -0.010000 -1981.8652561 27 2 0.010000 -1981.8652556 27 3 -0.010000 -1981.8652620 27 3 0.010000 -1981.8652623 28 1 -0.010000 -1981.8652588 28 1 0.010000 -1981.8652569 28 2 -0.010000 -1981.8652581 28 2 0.010000 -1981.8652608 28 3 -0.010000 -1981.8652646 28 3 0.010000 -1981.8652682 29 1 -0.010000 -1981.8652653 29 1 0.010000 -1981.8652680 29 2 -0.010000 -1981.8652531 29 2 0.010000 -1981.8652597 29 3 -0.010000 -1981.8652621 29 3 0.010000 -1981.8652556 30 1 -0.010000 -1981.8652589 30 1 0.010000 -1981.8652574 30 2 -0.010000 -1981.8652619 30 2 0.010000 -1981.8652582 30 3 -0.010000 -1981.8652667 30 3 0.010000 -1981.8652663 31 1 -0.010000 -1981.8652547 31 1 0.010000 -1981.8652585 31 2 -0.010000 -1981.8652588 31 2 0.010000 -1981.8652671 31 3 -0.010000 -1981.8652603 31 3 0.010000 -1981.8652566 32 1 -0.010000 -1981.8652544 32 1 0.010000 -1981.8652572 32 2 -0.010000 -1981.8652598 32 2 0.010000 -1981.8652597 32 3 -0.010000 -1981.8652630 32 3 0.010000 -1981.8652674 33 1 -0.010000 -1981.8652649 33 1 0.010000 -1981.8652668 33 2 -0.010000 -1981.8652551 33 2 0.010000 -1981.8652533 33 3 -0.010000 -1981.8652629 33 3 0.010000 -1981.8652629 34 1 -0.010000 -1981.8652572 34 1 0.010000 -1981.8652600 34 2 -0.010000 -1981.8652677 34 2 0.010000 -1981.8652617 34 3 -0.010000 -1981.8652581 34 3 0.010000 -1981.8652602 35 1 -0.010000 -1981.8652557 35 1 0.010000 -1981.8652565 35 2 -0.010000 -1981.8652618 35 2 0.010000 -1981.8652598 35 3 -0.010000 -1981.8652660 35 3 0.010000 -1981.8652662 36 1 -0.010000 -1981.8652639 36 1 0.010000 -1981.8652686 36 2 -0.010000 -1981.8652594 36 2 0.010000 -1981.8652593 36 3 -0.010000 -1981.8652587 36 3 0.010000 -1981.8652564 37 1 -0.010000 -1981.8652570 37 1 0.010000 -1981.8652608 37 2 -0.010000 -1981.8652661 37 2 0.010000 -1981.8652669 37 3 -0.010000 -1981.8652573 37 3 0.010000 -1981.8652585 38 1 -0.010000 -1981.8652572 38 1 0.010000 -1981.8652565 38 2 -0.010000 -1981.8652605 38 2 0.010000 -1981.8652607 38 3 -0.010000 -1981.8652667 38 3 0.010000 -1981.8652663 39 1 -0.010000 -1981.8652663 39 1 0.010000 -1981.8652662 39 2 -0.010000 -1981.8652593 39 2 0.010000 -1981.8652589 39 3 -0.010000 -1981.8652598 39 3 0.010000 -1981.8652577 40 1 -0.010000 -1981.8652607 40 1 0.010000 -1981.8652588 40 2 -0.010000 -1981.8652663 40 2 0.010000 -1981.8652670 40 3 -0.010000 -1981.8652606 40 3 0.010000 -1981.8652556 41 1 -0.010000 -1981.8652337 41 1 0.010000 -1981.8652489 41 2 -0.010000 -1981.8652369 41 2 0.010000 -1981.8652428 41 3 -0.010000 -1981.8652365 41 3 0.010000 -1981.8652569 42 1 -0.010000 -1981.8652516 42 1 0.010000 -1981.8652687 42 2 -0.010000 -1981.8652443 42 2 0.010000 -1981.8652541 42 3 -0.010000 -1981.8652773 42 3 0.010000 -1981.8652169 43 1 -0.010000 -1981.8652488 43 1 0.010000 -1981.8652149 43 2 -0.010000 -1981.8652418 43 2 0.010000 -1981.8652421 43 3 -0.010000 -1981.8652402 43 3 0.010000 -1981.8652291 44 1 -0.010000 -1981.8652356 44 1 0.010000 -1981.8652412 44 2 -0.010000 -1981.8652570 44 2 0.010000 -1981.8652620 44 3 -0.010000 -1981.8652523 44 3 0.010000 -1981.8652352 45 1 -0.010000 -1981.8652365 45 1 0.010000 -1981.8652315 45 2 -0.010000 -1981.8652647 45 2 0.010000 -1981.8652513 45 3 -0.010000 -1981.8652317 45 3 0.010000 -1981.8652468 46 1 -0.010000 -1981.8652419 46 1 0.010000 -1981.8652334 46 2 -0.010000 -1981.8652452 46 2 0.010000 -1981.8652731 46 3 -0.010000 -1981.8652300 46 3 0.010000 -1981.8652430 47 1 -0.010000 -1981.8652400 47 1 0.010000 -1981.8652366 47 2 -0.010000 -1981.8652544 47 2 0.010000 -1981.8652606 47 3 -0.010000 -1981.8652412 47 3 0.010000 -1981.8652395 48 1 -0.010000 -1981.8652358 48 1 0.010000 -1981.8652326 48 2 -0.010000 -1981.8652582 48 2 0.010000 -1981.8652587 48 3 -0.010000 -1981.8652315 48 3 0.010000 -1981.8652476 49 1 -0.010000 -1981.8652275 49 1 0.010000 -1981.8652473 49 2 -0.010000 -1981.8652486 49 2 0.010000 -1981.8652687 49 3 -0.010000 -1981.8652399 49 3 0.010000 -1981.8652323 50 1 -0.010000 -1981.8652462 50 1 0.010000 -1981.8652384 50 2 -0.010000 -1981.8652467 50 2 0.010000 -1981.8652418 50 3 -0.010000 -1981.8652509 50 3 0.010000 -1981.8652370 51 1 -0.010000 -1981.8652682 51 1 0.010000 -1981.8652613 51 2 -0.010000 -1981.8652590 51 2 0.010000 -1981.8652512 51 3 -0.010000 -1981.8652510 51 3 0.010000 -1981.8652507 52 1 -0.010000 -1981.8652348 52 1 0.010000 -1981.8652501 52 2 -0.010000 -1981.8652664 52 2 0.010000 -1981.8652634 52 3 -0.010000 -1981.8652635 52 3 0.010000 -1981.8652636 53 1 -0.010000 -1981.8652532 53 1 0.010000 -1981.8652613 53 2 -0.010000 -1981.8652632 53 2 0.010000 -1981.8652516 53 3 -0.010000 -1981.8652636 53 3 0.010000 -1981.8652661 54 1 -0.010000 -1981.8652693 54 1 0.010000 -1981.8652620 54 2 -0.010000 -1981.8652561 54 2 0.010000 -1981.8652580 54 3 -0.010000 -1981.8652627 54 3 0.010000 -1981.8652579 55 1 -0.010000 -1981.8652533 55 1 0.010000 -1981.8652579 55 2 -0.010000 -1981.8652636 55 2 0.010000 -1981.8652617 55 3 -0.010000 -1981.8652661 55 3 0.010000 -1981.8652619 56 1 -0.010000 -1981.8652529 56 1 0.010000 -1981.8652491 56 2 -0.010000 -1981.8652644 56 2 0.010000 -1981.8652692 56 3 -0.010000 -1981.8652684 56 3 0.010000 -1981.8652642 57 1 -0.010000 -1981.8652633 57 1 0.010000 -1981.8652615 57 2 -0.010000 -1981.8652668 57 2 0.010000 -1981.8652678 57 3 -0.010000 -1981.8652542 57 3 0.010000 -1981.8652568 58 1 -0.010000 -1981.8652494 58 1 0.010000 -1981.8652532 58 2 -0.010000 -1981.8652675 58 2 0.010000 -1981.8652660 58 3 -0.010000 -1981.8652662 58 3 0.010000 -1981.8652664 59 1 -0.010000 -1981.8652633 59 1 0.010000 -1981.8652603 59 2 -0.010000 -1981.8652669 59 2 0.010000 -1981.8652660 59 3 -0.010000 -1981.8652603 59 3 0.010000 -1981.8652479 60 1 -0.010000 -1981.8652541 60 1 0.010000 -1981.8652563 60 2 -0.010000 -1981.8652626 60 2 0.010000 -1981.8652642 60 3 -0.010000 -1981.8652649 60 3 0.010000 -1981.8652666 61 1 -0.010000 -1981.8652663 61 1 0.010000 -1981.8652667 61 2 -0.010000 -1981.8652529 61 2 0.010000 -1981.8652548 61 3 -0.010000 -1981.8652677 61 3 0.010000 -1981.8652658 62 1 -0.010000 -1981.8652624 62 1 0.010000 -1981.8652612 62 2 -0.010000 -1981.8652653 62 2 0.010000 -1981.8652680 62 3 -0.010000 -1981.8652535 62 3 0.010000 -1981.8652598 ========================================= Done calculating TDDFT forces Excitation energy: 0.019471 Ha Ground state dissociation energy: -11.870874 Ha Total energy for optimization: -1981.865270 Ha df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df C -8.574472 -3.681792 -8.059811 0.000296 -0.001090 0.000745 df C -6.610127 -5.410376 -7.704310 0.000193 0.001164 -0.000285 df C -4.742255 -4.943338 -5.897255 -0.000363 0.000202 0.000099 df C -4.805967 -2.734053 -4.436645 0.000219 -0.000531 -0.001623 df C -6.795525 -1.016238 -4.795229 0.000646 0.000427 -0.001424 df C -8.664062 -1.484221 -6.596742 -0.000044 -0.000436 0.000464 df C -2.790133 -2.153532 -2.534863 -0.000025 -0.000296 -0.000238 df C -2.786346 -3.672201 -0.381024 -0.003441 0.001332 0.000384 df O -3.916337 -5.512033 0.435140 0.001115 -0.001215 -0.000879 df N -1.093050 -0.240967 -2.677515 0.000804 0.000105 -0.000764 df O -0.679638 -2.610139 1.691529 0.003773 0.001089 -0.000986 df N 1.421666 -3.872967 1.454175 -0.001982 0.003262 0.003011 df C 3.429575 -3.072985 2.775532 -0.000592 -0.001419 -0.001022 df C 3.603316 -0.620920 4.064823 0.000500 -0.000009 -0.000153 df C 5.568703 -4.800928 2.739716 0.001199 -0.000248 -0.000136 df C 5.755684 0.888305 3.631385 -0.000626 0.000172 -0.000145 df C 6.045506 3.185627 4.882073 0.000211 -0.000295 0.000460 df C 4.212408 3.979587 6.610578 -0.000294 -0.000525 0.000226 df C 2.066374 2.493149 7.047924 0.000162 0.000794 -0.000415 df C 1.731621 0.223564 5.757640 0.000048 0.000030 -0.000284 df C 7.433295 -4.635150 4.651382 -0.000099 0.000332 -0.000957 df C 9.457669 -6.302762 4.680816 0.000020 0.000113 -0.000182 df C 9.665900 -8.162720 2.809728 -0.000370 0.000090 0.000205 df C 7.826893 -8.360060 0.914422 0.000582 0.000157 0.000498 df C 5.793139 -6.705940 0.869678 -0.000003 0.000187 0.000346 df H -10.030789 -4.042737 -9.471139 -0.000060 0.000185 -0.000155 df H -6.530595 -7.130580 -8.834729 -0.000108 0.000025 -0.000015 df H -3.202131 -6.288113 -5.637958 0.000094 -0.000132 -0.000181 df H -6.880900 0.684288 -3.637391 -0.000133 -0.000331 0.000324 df H -10.198760 -0.133719 -6.851029 0.000072 0.000184 0.000018 df H 7.177341 0.262862 2.277961 -0.000190 -0.000410 0.000184 df H 7.702911 4.350752 4.516420 -0.000141 0.000005 -0.000222 df H 4.448752 5.764792 7.611514 -0.000098 0.000092 -0.000003 df H 0.643772 3.113289 8.403111 -0.000140 0.000302 -0.000109 df H 0.063189 -0.924567 6.107815 -0.000041 0.000100 -0.000012 df H 7.231515 -3.243678 6.151893 -0.000234 0.000005 0.000117 df H 10.865301 -6.181282 6.177133 -0.000190 -0.000040 -0.000061 df H 11.259218 -9.464937 2.829234 0.000037 -0.000007 0.000022 df H 8.002803 -9.800771 -0.544679 0.000002 0.000022 0.000105 df H 4.389804 -6.808412 -0.628784 0.000094 -0.000035 0.000247 df C -0.725533 0.287943 -7.315167 -0.000760 -0.000297 -0.001020 df N -1.321434 1.344211 -4.784986 -0.000852 -0.000490 0.003018 df S 0.359015 4.025983 -4.108294 0.001698 -0.000013 0.000557 df C -1.288539 5.109289 -1.389462 -0.000283 -0.000251 0.000855 df C 0.077757 5.593031 0.807614 0.000249 0.000670 -0.000754 df C -1.186251 6.566286 2.905976 0.000426 -0.001396 -0.000649 df C -3.787665 7.058802 2.848084 0.000171 -0.000312 0.000086 df C -5.117415 6.550012 0.601553 0.000161 -0.000024 -0.000804 df C -3.889587 5.589289 -1.516369 -0.000990 -0.001003 0.000380 df C -5.130051 8.110065 5.120088 0.000388 0.000246 0.000697 df O -0.109177 5.742950 -6.235741 0.000343 0.000391 0.000015 df O 2.992486 3.539177 -3.408420 -0.000769 0.000147 -0.000002 df H 0.863301 -1.043198 -7.196511 -0.000409 0.000581 -0.000123 df H -0.238984 1.844439 -8.588180 0.000367 -0.000096 0.000242 df H -2.400644 -0.676023 -8.049224 -0.000233 0.000099 0.000210 df H 2.089677 5.174311 0.884234 0.000188 -0.000238 0.000209 df H -0.124173 6.938700 4.632212 0.000088 -0.000052 -0.000129 df H -7.146670 6.903586 0.520800 -0.000190 0.000078 -0.000009 df H -4.932719 5.213551 -3.250495 0.000149 0.000045 0.000623 df H -6.930175 7.127459 5.442973 -0.000109 -0.000080 -0.000084 df H -5.579038 10.122079 4.847763 -0.000019 -0.000099 0.000093 df H -3.969447 7.943962 6.829033 0.000060 -0.000137 -0.000315 Evaluating last optimization step: Predicted energy change = -0.001073 Ha Actual energy change = 0.000377 Ha Rejection threshold = 0.000200 Ha Warning: optimizer is doing something very strange. Reverting step and switching to optimizing in cartesian coordinates. Warning: switching to optimization with Cartesians Switching to Cartesian coordinates Translations and Rotations Projected Out of Hessian ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ cubic simple grid used for COSMO Energy difference to last converged SCF cycle is too great. | E_new, E_old, thresh -1972.4428437 -1981.8847296 1.5500000 | Restarting SCF cycle to avoid instabilities. Resetting SCF cycle automatically Symmetry orbitals C1 n norb representation 1 647 a total number of valence orbitals: 647 molecule charge= 0.0 active electron number= 268.0 (without charge= 268.0) electron temperature= 0.001_Ha 0.03_eV 316._K tddft has max memory requirements 74.4 MB real array elements, matrices vectors etc: 13.9 MB integer arrays : 0.5 MB min recommended for all-incl workspace : 15.8 MB Total memory allocated for arrays : 78.0 MB Memory for temporary file storage on disk : 15.8 MB Total memory allocated : 93.8 MB Max memory requested : 2048.0 MB cubic simple grid used for COSMO Total Energy Binding E Cnvgnce Time Iter Ef -1982.967206Ha -12.9533393Ha 1.49E-01 5792.2m 1 Ef -1982.261970Ha -12.2481034Ha 1.05E-01 5792.4m 2 Ef -1981.923905Ha -11.9100382Ha 5.14E-02 5792.4m 3 Ef -1981.892164Ha -11.8782969Ha 2.33E-02 5792.7m 4 Ef -1981.888516Ha -11.8746491Ha 8.67E-03 5792.7m 5 Ef -1981.885680Ha -11.8718132Ha 3.12E-03 5792.9m 6 Ef -1981.885303Ha -11.8714367Ha 1.47E-03 5792.9m 7 Ef -1981.885134Ha -11.8712668Ha 6.09E-04 5793.1m 8 Ef -1981.885077Ha -11.8712105Ha 2.74E-04 5793.3m 9 Ef -1981.885055Ha -11.8711880Ha 1.24E-04 5793.4m 10 Ef -1981.885046Ha -11.8711791Ha 3.70E-05 5793.6m 11 Ef -1981.885044Ha -11.8711771Ha 2.09E-05 5793.6m 12 Ef -1981.885042Ha -11.8711750Ha 7.85E-06 5793.8m 13 Message: SCF converged Smearing energy -kTS_e= -0.000003Ha Energy of Highest Occupied Molecular Orbital: -0.17990Ha -4.895eV Energy of Lowest Unoccupied Molecular Orbital: -0.16090Ha -4.378eV HOMO is orbital number 134 LUMO is orbital number 135 state eigenvalue occupation (au) (ev) 1 + 1 a -88.237965 -2401.078 2.000 2 + 2 a -18.803765 -511.677 2.000 3 + 3 a -18.798918 -511.545 2.000 4 + 4 a -18.767599 -510.693 2.000 5 + 5 a -18.765989 -510.649 2.000 6 + 6 a -14.081960 -383.190 2.000 7 + 7 a -14.073550 -382.961 2.000 8 + 8 a -14.027491 -381.708 2.000 9 + 9 a -10.038950 -273.174 2.000 10 + 10 a -9.976606 -271.477 2.000 11 + 11 a -9.926076 -270.102 2.000 12 + 12 a -9.924402 -270.057 2.000 13 + 13 a -9.918217 -269.889 2.000 14 + 14 a -9.914393 -269.784 2.000 15 + 15 a -9.907756 -269.604 2.000 16 + 16 a -9.906641 -269.574 2.000 17 + 17 a -9.902486 -269.460 2.000 18 + 18 a -9.902312 -269.456 2.000 19 + 19 a -9.902046 -269.448 2.000 20 + 20 a -9.896562 -269.299 2.000 21 + 21 a -9.896002 -269.284 2.000 22 + 22 a -9.895733 -269.277 2.000 23 + 23 a -9.895583 -269.273 2.000 24 + 24 a -9.893828 -269.225 2.000 25 + 25 a -9.893704 -269.222 2.000 26 + 26 a -9.893339 -269.212 2.000 27 + 27 a -9.884490 -268.971 2.000 28 + 28 a -9.883664 -268.948 2.000 29 + 29 a -9.883295 -268.938 2.000 30 + 30 a -9.882638 -268.920 2.000 31 + 31 a -9.882470 -268.916 2.000 32 + 32 a -9.881323 -268.885 2.000 33 + 33 a -9.881166 -268.880 2.000 34 + 34 a -9.880893 -268.873 2.000 35 + 35 a -9.880369 -268.859 2.000 36 + 36 a -9.879782 -268.843 2.000 37 + 37 a -9.876683 -268.758 2.000 38 + 38 a -7.840776 -213.358 2.000 39 + 39 a -5.861621 -159.503 2.000 40 + 40 a -5.860300 -159.467 2.000 41 + 41 a -5.859101 -159.434 2.000 42 + 42 a -1.043658 -28.399 2.000 43 + 43 a -1.030505 -28.041 2.000 44 + 44 a -0.992948 -27.020 2.000 45 + 45 a -0.957908 -26.066 2.000 46 + 46 a -0.933570 -25.404 2.000 47 + 47 a -0.824564 -22.438 2.000 48 + 48 a -0.803188 -21.856 2.000 49 + 49 a -0.800061 -21.771 2.000 50 + 50 a -0.790500 -21.511 2.000 51 + 51 a -0.775876 -21.113 2.000 52 + 52 a -0.753064 -20.492 2.000 53 + 53 a -0.730738 -19.884 2.000 54 + 54 a -0.716064 -19.485 2.000 55 + 55 a -0.692962 -18.856 2.000 56 + 56 a -0.690201 -18.781 2.000 57 + 57 a -0.687778 -18.715 2.000 58 + 58 a -0.678704 -18.468 2.000 59 + 59 a -0.677078 -18.424 2.000 60 + 60 a -0.674415 -18.352 2.000 61 + 61 a -0.671176 -18.264 2.000 62 + 62 a -0.662055 -18.015 2.000 63 + 63 a -0.630582 -17.159 2.000 64 + 64 a -0.585558 -15.934 2.000 65 + 65 a -0.576395 -15.685 2.000 66 + 66 a -0.567736 -15.449 2.000 67 + 67 a -0.566400 -15.413 2.000 68 + 68 a -0.560889 -15.263 2.000 69 + 69 a -0.549834 -14.962 2.000 70 + 70 a -0.545616 -14.847 2.000 71 + 71 a -0.537007 -14.613 2.000 72 + 72 a -0.535737 -14.578 2.000 73 + 73 a -0.513732 -13.979 2.000 74 + 74 a -0.511400 -13.916 2.000 75 + 75 a -0.497337 -13.533 2.000 76 + 76 a -0.484650 -13.188 2.000 77 + 77 a -0.478032 -13.008 2.000 78 + 78 a -0.472318 -12.852 2.000 79 + 79 a -0.465494 -12.667 2.000 80 + 80 a -0.453748 -12.347 2.000 81 + 81 a -0.446733 -12.156 2.000 82 + 82 a -0.437642 -11.909 2.000 83 + 83 a -0.434035 -11.811 2.000 84 + 84 a -0.430961 -11.727 2.000 85 + 85 a -0.428318 -11.655 2.000 86 + 86 a -0.423000 -11.510 2.000 87 + 87 a -0.418685 -11.393 2.000 88 + 88 a -0.413772 -11.259 2.000 89 + 89 a -0.408957 -11.128 2.000 90 + 90 a -0.405520 -11.035 2.000 91 + 91 a -0.401438 -10.924 2.000 92 + 92 a -0.398913 -10.855 2.000 93 + 93 a -0.397564 -10.818 2.000 94 + 94 a -0.391707 -10.659 2.000 95 + 95 a -0.389309 -10.594 2.000 96 + 96 a -0.383824 -10.444 2.000 97 + 97 a -0.383514 -10.436 2.000 98 + 98 a -0.380536 -10.355 2.000 99 + 99 a -0.378827 -10.308 2.000 100 + 100 a -0.377151 -10.263 2.000 101 + 101 a -0.372433 -10.134 2.000 102 + 102 a -0.370772 -10.089 2.000 103 + 103 a -0.364735 -9.925 2.000 104 + 104 a -0.353345 -9.615 2.000 105 + 105 a -0.345408 -9.399 2.000 106 + 106 a -0.344531 -9.375 2.000 107 + 107 a -0.340183 -9.257 2.000 108 + 108 a -0.333176 -9.066 2.000 109 + 109 a -0.330550 -8.995 2.000 110 + 110 a -0.330079 -8.982 2.000 111 + 111 a -0.327269 -8.905 2.000 112 + 112 a -0.321456 -8.747 2.000 113 + 113 a -0.316631 -8.616 2.000 114 + 114 a -0.316279 -8.606 2.000 115 + 115 a -0.310596 -8.452 2.000 116 + 116 a -0.308421 -8.393 2.000 117 + 117 a -0.304908 -8.297 2.000 118 + 118 a -0.301299 -8.199 2.000 119 + 119 a -0.298498 -8.123 2.000 120 + 120 a -0.297464 -8.094 2.000 121 + 121 a -0.291904 -7.943 2.000 122 + 122 a -0.285973 -7.782 2.000 123 + 123 a -0.278578 -7.581 2.000 124 + 124 a -0.259554 -7.063 2.000 125 + 125 a -0.248991 -6.775 2.000 126 + 126 a -0.245541 -6.682 2.000 127 + 127 a -0.244435 -6.651 2.000 128 + 128 a -0.242012 -6.585 2.000 129 + 129 a -0.234424 -6.379 2.000 130 + 130 a -0.232176 -6.318 2.000 131 + 131 a -0.229861 -6.255 2.000 132 + 132 a -0.227329 -6.186 2.000 133 + 133 a -0.211413 -5.753 2.000 134 + 134 a -0.179898 -4.895 2.000 135 + 135 a -0.160901 -4.378 0.000 136 + 136 a -0.077768 -2.116 0.000 137 + 137 a -0.075146 -2.045 0.000 138 + 138 a -0.063635 -1.732 0.000 139 + 139 a -0.055199 -1.502 0.000 140 + 140 a -0.053963 -1.468 0.000 141 + 141 a -0.046445 -1.264 0.000 142 + 142 a -0.042849 -1.166 0.000 143 + 143 a -0.030679 -0.835 0.000 144 + 144 a -0.016981 -0.462 0.000 145 + 145 a 0.004399 0.120 0.000 Orbital occupation is: 134 a ( 2) Total number electrons: 268.0 Optical excitations Iteration: 1, roots left: 2, convergence: 2.00E+00 at root: 1, time: 5794.0m Iteration: 2, roots left: 2, convergence: 1.53E-04 at root: 2, time: 5794.0m Iteration: 3, roots left: 1, convergence: 1.54E-05 at root: 2, time: 5794.1m Iteration: 4, roots left: 0, convergence: 4.68E-06 at root: 2, time: 5794.2m TDDFT excitations singlet_alda Summary of 2 lowest TDDFT excitations: singlet_alda From To TD-ex[eV] KS-ex[eV] TD-ex[nm] KS-ex[nm] [Ha] f_osc 134 -> 135 0.53 0.52 2359. 2399. 0.019315 0.000057 133 -> 135 1.41 1.37 879. 902. 0.051813 0.000508 df binding energy -11.8518600Ha -322.50566eV -7437.303kcal/mol Energy components: Sum of atomic energies = -1970.0138667Ha Kinetic = -16.8455739Ha Electrostatic = -2.7910566Ha Exchange-correlation = 4.5453395Ha Spin polarization = 3.2201162Ha TDDFT excitation energy = 0.0193147Ha Total Energy Binding E Time Iter Ef -1981.865727Ha -11.8518600Ha 5794.3m 14 Df binding energy extrapolated to T=0K -11.8518584 Ha -322.50561 eV Diel. energy -0.033184 -0.033184 ============================================================================= DMol3/COSMO Results cosmo energy [Hartree atomic units] [eV] [kcal/mol] Total energy = -1981.865727 Total energy + OC corr. = -1981.865727 Dielectric (solvation) energy = -0.033184 -0.903 -20.82 Diel. energy + OC corr. = -0.033184 -0.903 -20.82 Surface area of cavity [au] = 1667.913 Total Volume of cavity [au] = 3719.008 Surface area of cavity [A**2] = 467.063349 Total Volume of cavity [A**3] = 551.100100 screening charge cosmo = 0.00000 corrected total = 0.00000 ============================================================================= Calculating forces for TDDFT excitation with energy 0.019315 Ha Using finite displacements Atom Coordinate Displ. (a0) Energy (Ha) 1 1 -0.010000 -1981.8656957 1 1 0.010000 -1981.8656951 1 2 -0.010000 -1981.8657009 1 2 0.010000 -1981.8656986 1 3 -0.010000 -1981.8656990 1 3 0.010000 -1981.8656984 2 1 -0.010000 -1981.8656883 2 1 0.010000 -1981.8657064 2 2 -0.010000 -1981.8656929 2 2 0.010000 -1981.8657013 2 3 -0.010000 -1981.8657032 2 3 0.010000 -1981.8656928 3 1 -0.010000 -1981.8656986 3 1 0.010000 -1981.8657030 3 2 -0.010000 -1981.8656959 3 2 0.010000 -1981.8657015 3 3 -0.010000 -1981.8657050 3 3 0.010000 -1981.8657069 4 1 -0.010000 -1981.8657044 4 1 0.010000 -1981.8657021 4 2 -0.010000 -1981.8656980 4 2 0.010000 -1981.8656993 4 3 -0.010000 -1981.8657014 4 3 0.010000 -1981.8657105 5 1 -0.010000 -1981.8656995 5 1 0.010000 -1981.8657063 5 2 -0.010000 -1981.8656948 5 2 0.010000 -1981.8657004 5 3 -0.010000 -1981.8657077 5 3 0.010000 -1981.8656977 6 1 -0.010000 -1981.8657071 6 1 0.010000 -1981.8656947 6 2 -0.010000 -1981.8657047 6 2 0.010000 -1981.8656913 6 3 -0.010000 -1981.8656994 6 3 0.010000 -1981.8657114 7 1 -0.010000 -1981.8657127 7 1 0.010000 -1981.8657015 7 2 -0.010000 -1981.8657391 7 2 0.010000 -1981.8657022 7 3 -0.010000 -1981.8657362 7 3 0.010000 -1981.8656975 8 1 -0.010000 -1981.8657365 8 1 0.010000 -1981.8657182 8 2 -0.010000 -1981.8656950 8 2 0.010000 -1981.8657193 8 3 -0.010000 -1981.8656822 8 3 0.010000 -1981.8657539 9 1 -0.010000 -1981.8657200 9 1 0.010000 -1981.8657084 9 2 -0.010000 -1981.8656950 9 2 0.010000 -1981.8657052 9 3 -0.010000 -1981.8657154 9 3 0.010000 -1981.8657217 10 1 -0.010000 -1981.8656945 10 1 0.010000 -1981.8657617 10 2 -0.010000 -1981.8657507 10 2 0.010000 -1981.8656973 10 3 -0.010000 -1981.8657530 10 3 0.010000 -1981.8657074 11 1 -0.010000 -1981.8657501 11 1 0.010000 -1981.8657000 11 2 -0.010000 -1981.8657207 11 2 0.010000 -1981.8657516 11 3 -0.010000 -1981.8657180 11 3 0.010000 -1981.8657111 12 1 -0.010000 -1981.8656882 12 1 0.010000 -1981.8656912 12 2 -0.010000 -1981.8657306 12 2 0.010000 -1981.8656921 12 3 -0.010000 -1981.8657296 12 3 0.010000 -1981.8656935 13 1 -0.010000 -1981.8657079 13 1 0.010000 -1981.8656862 13 2 -0.010000 -1981.8657058 13 2 0.010000 -1981.8656976 13 3 -0.010000 -1981.8657053 13 3 0.010000 -1981.8657226 14 1 -0.010000 -1981.8657045 14 1 0.010000 -1981.8656978 14 2 -0.010000 -1981.8656965 14 2 0.010000 -1981.8657059 14 3 -0.010000 -1981.8657096 14 3 0.010000 -1981.8657095 15 1 -0.010000 -1981.8656950 15 1 0.010000 -1981.8657018 15 2 -0.010000 -1981.8656930 15 2 0.010000 -1981.8657104 15 3 -0.010000 -1981.8657035 15 3 0.010000 -1981.8656985 16 1 -0.010000 -1981.8656987 16 1 0.010000 -1981.8657019 16 2 -0.010000 -1981.8656955 16 2 0.010000 -1981.8657015 16 3 -0.010000 -1981.8657087 16 3 0.010000 -1981.8657038 17 1 -0.010000 -1981.8656977 17 1 0.010000 -1981.8657041 17 2 -0.010000 -1981.8656984 17 2 0.010000 -1981.8656980 17 3 -0.010000 -1981.8657064 17 3 0.010000 -1981.8657129 18 1 -0.010000 -1981.8656992 18 1 0.010000 -1981.8657036 18 2 -0.010000 -1981.8657003 18 2 0.010000 -1981.8656921 18 3 -0.010000 -1981.8657048 18 3 0.010000 -1981.8657096 19 1 -0.010000 -1981.8657009 19 1 0.010000 -1981.8656970 19 2 -0.010000 -1981.8656991 19 2 0.010000 -1981.8656989 19 3 -0.010000 -1981.8657081 19 3 0.010000 -1981.8657035 20 1 -0.010000 -1981.8657004 20 1 0.010000 -1981.8656981 20 2 -0.010000 -1981.8656985 20 2 0.010000 -1981.8656975 20 3 -0.010000 -1981.8657075 20 3 0.010000 -1981.8657106 21 1 -0.010000 -1981.8656948 21 1 0.010000 -1981.8657051 21 2 -0.010000 -1981.8656980 21 2 0.010000 -1981.8657077 21 3 -0.010000 -1981.8657037 21 3 0.010000 -1981.8656995 22 1 -0.010000 -1981.8656974 22 1 0.010000 -1981.8656953 22 2 -0.010000 -1981.8657099 22 2 0.010000 -1981.8656993 22 3 -0.010000 -1981.8656932 22 3 0.010000 -1981.8657082 23 1 -0.010000 -1981.8657002 23 1 0.010000 -1981.8656950 23 2 -0.010000 -1981.8656996 23 2 0.010000 -1981.8657034 23 3 -0.010000 -1981.8657000 23 3 0.010000 -1981.8657019 24 1 -0.010000 -1981.8657044 24 1 0.010000 -1981.8656943 24 2 -0.010000 -1981.8657035 24 2 0.010000 -1981.8656990 24 3 -0.010000 -1981.8656969 24 3 0.010000 -1981.8656986 25 1 -0.010000 -1981.8656929 25 1 0.010000 -1981.8656988 25 2 -0.010000 -1981.8657016 25 2 0.010000 -1981.8657110 25 3 -0.010000 -1981.8657091 25 3 0.010000 -1981.8656947 26 1 -0.010000 -1981.8657163 26 1 0.010000 -1981.8657174 26 2 -0.010000 -1981.8657244 26 2 0.010000 -1981.8657234 26 3 -0.010000 -1981.8657167 26 3 0.010000 -1981.8657184 27 1 -0.010000 -1981.8657273 27 1 0.010000 -1981.8657215 27 2 -0.010000 -1981.8657151 27 2 0.010000 -1981.8657123 27 3 -0.010000 -1981.8657166 27 3 0.010000 -1981.8657204 28 1 -0.010000 -1981.8657155 28 1 0.010000 -1981.8657176 28 2 -0.010000 -1981.8657165 28 2 0.010000 -1981.8657161 28 3 -0.010000 -1981.8657246 28 3 0.010000 -1981.8657240 29 1 -0.010000 -1981.8657236 29 1 0.010000 -1981.8657252 29 2 -0.010000 -1981.8657149 29 2 0.010000 -1981.8657134 29 3 -0.010000 -1981.8657194 29 3 0.010000 -1981.8657199 30 1 -0.010000 -1981.8657172 30 1 0.010000 -1981.8657166 30 2 -0.010000 -1981.8657165 30 2 0.010000 -1981.8657174 30 3 -0.010000 -1981.8657248 30 3 0.010000 -1981.8657238 31 1 -0.010000 -1981.8657143 31 1 0.010000 -1981.8657181 31 2 -0.010000 -1981.8657222 31 2 0.010000 -1981.8657227 31 3 -0.010000 -1981.8657162 31 3 0.010000 -1981.8657181 32 1 -0.010000 -1981.8657144 32 1 0.010000 -1981.8657173 32 2 -0.010000 -1981.8657203 32 2 0.010000 -1981.8657185 32 3 -0.010000 -1981.8657253 32 3 0.010000 -1981.8657248 33 1 -0.010000 -1981.8657234 33 1 0.010000 -1981.8657242 33 2 -0.010000 -1981.8657132 33 2 0.010000 -1981.8657103 33 3 -0.010000 -1981.8657224 33 3 0.010000 -1981.8657194 34 1 -0.010000 -1981.8657159 34 1 0.010000 -1981.8657174 34 2 -0.010000 -1981.8657242 34 2 0.010000 -1981.8657207 34 3 -0.010000 -1981.8657176 34 3 0.010000 -1981.8657173 35 1 -0.010000 -1981.8657147 35 1 0.010000 -1981.8657142 35 2 -0.010000 -1981.8657203 35 2 0.010000 -1981.8657166 35 3 -0.010000 -1981.8657233 35 3 0.010000 -1981.8657245 36 1 -0.010000 -1981.8657217 36 1 0.010000 -1981.8657259 36 2 -0.010000 -1981.8657177 36 2 0.010000 -1981.8657169 36 3 -0.010000 -1981.8657147 36 3 0.010000 -1981.8657164 37 1 -0.010000 -1981.8657157 37 1 0.010000 -1981.8657162 37 2 -0.010000 -1981.8657233 37 2 0.010000 -1981.8657248 37 3 -0.010000 -1981.8657163 37 3 0.010000 -1981.8657171 38 1 -0.010000 -1981.8657149 38 1 0.010000 -1981.8657126 38 2 -0.010000 -1981.8657183 38 2 0.010000 -1981.8657193 38 3 -0.010000 -1981.8657253 38 3 0.010000 -1981.8657233 39 1 -0.010000 -1981.8657253 39 1 0.010000 -1981.8657224 39 2 -0.010000 -1981.8657169 39 2 0.010000 -1981.8657171 39 3 -0.010000 -1981.8657165 39 3 0.010000 -1981.8657166 40 1 -0.010000 -1981.8657175 40 1 0.010000 -1981.8657154 40 2 -0.010000 -1981.8657248 40 2 0.010000 -1981.8657230 40 3 -0.010000 -1981.8657175 40 3 0.010000 -1981.8657149 41 1 -0.010000 -1981.8656968 41 1 0.010000 -1981.8656958 41 2 -0.010000 -1981.8656991 41 2 0.010000 -1981.8656960 41 3 -0.010000 -1981.8656921 41 3 0.010000 -1981.8657118 42 1 -0.010000 -1981.8657269 42 1 0.010000 -1981.8657088 42 2 -0.010000 -1981.8656864 42 2 0.010000 -1981.8657281 42 3 -0.010000 -1981.8657175 42 3 0.010000 -1981.8656926 43 1 -0.010000 -1981.8656883 43 1 0.010000 -1981.8656923 43 2 -0.010000 -1981.8657057 43 2 0.010000 -1981.8656959 43 3 -0.010000 -1981.8656926 43 3 0.010000 -1981.8656905 44 1 -0.010000 -1981.8656907 44 1 0.010000 -1981.8657340 44 2 -0.010000 -1981.8657619 44 2 0.010000 -1981.8657068 44 3 -0.010000 -1981.8657098 44 3 0.010000 -1981.8657265 45 1 -0.010000 -1981.8656767 45 1 0.010000 -1981.8657392 45 2 -0.010000 -1981.8657132 45 2 0.010000 -1981.8657518 45 3 -0.010000 -1981.8657389 45 3 0.010000 -1981.8656894 46 1 -0.010000 -1981.8657388 46 1 0.010000 -1981.8656826 46 2 -0.010000 -1981.8657498 46 2 0.010000 -1981.8657132 46 3 -0.010000 -1981.8657118 46 3 0.010000 -1981.8657082 47 1 -0.010000 -1981.8656999 47 1 0.010000 -1981.8656914 47 2 -0.010000 -1981.8657171 47 2 0.010000 -1981.8657124 47 3 -0.010000 -1981.8657005 47 3 0.010000 -1981.8656966 48 1 -0.010000 -1981.8656920 48 1 0.010000 -1981.8656913 48 2 -0.010000 -1981.8657185 48 2 0.010000 -1981.8657132 48 3 -0.010000 -1981.8656963 48 3 0.010000 -1981.8656998 49 1 -0.010000 -1981.8656913 49 1 0.010000 -1981.8656998 49 2 -0.010000 -1981.8657140 49 2 0.010000 -1981.8657171 49 3 -0.010000 -1981.8656942 49 3 0.010000 -1981.8656952 50 1 -0.010000 -1981.8656978 50 1 0.010000 -1981.8656994 50 2 -0.010000 -1981.8656969 50 2 0.010000 -1981.8657059 50 3 -0.010000 -1981.8657023 50 3 0.010000 -1981.8656991 51 1 -0.010000 -1981.8657268 51 1 0.010000 -1981.8657189 51 2 -0.010000 -1981.8657090 51 2 0.010000 -1981.8657173 51 3 -0.010000 -1981.8657103 51 3 0.010000 -1981.8657054 52 1 -0.010000 -1981.8657025 52 1 0.010000 -1981.8656990 52 2 -0.010000 -1981.8657234 52 2 0.010000 -1981.8657219 52 3 -0.010000 -1981.8657219 52 3 0.010000 -1981.8657196 53 1 -0.010000 -1981.8657108 53 1 0.010000 -1981.8657147 53 2 -0.010000 -1981.8657176 53 2 0.010000 -1981.8657179 53 3 -0.010000 -1981.8657232 53 3 0.010000 -1981.8657183 54 1 -0.010000 -1981.8657288 54 1 0.010000 -1981.8657170 54 2 -0.010000 -1981.8657201 54 2 0.010000 -1981.8657095 54 3 -0.010000 -1981.8657168 54 3 0.010000 -1981.8657200 55 1 -0.010000 -1981.8657142 55 1 0.010000 -1981.8657126 55 2 -0.010000 -1981.8657233 55 2 0.010000 -1981.8657176 55 3 -0.010000 -1981.8657209 55 3 0.010000 -1981.8657216 56 1 -0.010000 -1981.8657094 56 1 0.010000 -1981.8657083 56 2 -0.010000 -1981.8657214 56 2 0.010000 -1981.8657277 56 3 -0.010000 -1981.8657238 56 3 0.010000 -1981.8657241 57 1 -0.010000 -1981.8657234 57 1 0.010000 -1981.8657158 57 2 -0.010000 -1981.8657239 57 2 0.010000 -1981.8657248 57 3 -0.010000 -1981.8657225 57 3 0.010000 -1981.8657037 58 1 -0.010000 -1981.8657083 58 1 0.010000 -1981.8657096 58 2 -0.010000 -1981.8657231 58 2 0.010000 -1981.8657257 58 3 -0.010000 -1981.8657251 58 3 0.010000 -1981.8657227 59 1 -0.010000 -1981.8657184 59 1 0.010000 -1981.8657208 59 2 -0.010000 -1981.8657226 59 2 0.010000 -1981.8657252 59 3 -0.010000 -1981.8657135 59 3 0.010000 -1981.8657109 60 1 -0.010000 -1981.8657113 60 1 0.010000 -1981.8657133 60 2 -0.010000 -1981.8657193 60 2 0.010000 -1981.8657225 60 3 -0.010000 -1981.8657240 60 3 0.010000 -1981.8657219 61 1 -0.010000 -1981.8657244 61 1 0.010000 -1981.8657227 61 2 -0.010000 -1981.8657083 61 2 0.010000 -1981.8657143 61 3 -0.010000 -1981.8657238 61 3 0.010000 -1981.8657240 62 1 -0.010000 -1981.8657206 62 1 0.010000 -1981.8657189 62 2 -0.010000 -1981.8657247 62 2 0.010000 -1981.8657241 62 3 -0.010000 -1981.8657156 62 3 0.010000 -1981.8657129 ========================================= Done calculating TDDFT forces Excitation energy: 0.019315 Ha Ground state dissociation energy: -11.871175 Ha Total energy for optimization: -1981.865727 Ha df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df C -8.625654 -3.469373 -8.020466 0.000031 0.000117 0.000033 df C -6.767191 -5.310548 -7.663568 -0.000907 -0.000422 0.000518 df C -4.867678 -4.948646 -5.863943 -0.000223 -0.000281 -0.000093 df C -4.816756 -2.749496 -4.386354 0.000114 -0.000065 -0.000454 df C -6.726183 -0.938162 -4.717806 -0.000344 -0.000277 0.000497 df C -8.601724 -1.281726 -6.540544 0.000619 0.000668 -0.000600 df C -2.773008 -2.272511 -2.486803 0.000562 0.001847 0.001933 df C -2.792337 -3.845470 -0.369607 0.000917 -0.001211 -0.003586 df O -3.938453 -5.697716 0.392123 0.000576 -0.000512 -0.000316 df N -1.046819 -0.380705 -2.571819 -0.003361 0.002668 0.002283 df O -0.727152 -2.805174 1.757088 0.002503 -0.001545 0.000346 df N 1.391441 -4.044956 1.522788 -0.000150 0.001928 0.001804 df C 3.404206 -3.194480 2.809300 0.001084 0.000410 -0.000867 df C 3.547269 -0.726851 4.070765 0.000339 -0.000470 0.000006 df C 5.579228 -4.877052 2.740961 -0.000339 -0.000871 0.000250 df C 5.635695 0.843718 3.552108 -0.000159 -0.000298 0.000244 df C 5.874189 3.178853 4.741771 -0.000321 0.000019 -0.000326 df C 4.063075 3.946353 6.505743 -0.000223 0.000413 -0.000240 df C 1.986346 2.393113 7.036682 0.000198 0.000013 0.000231 df C 1.693112 0.089841 5.797150 0.000116 0.000051 -0.000156 df C 7.494719 -4.634911 4.593919 -0.000515 -0.000484 0.000208 df C 9.596230 -6.202757 4.546775 0.000105 0.000534 -0.000750 df C 9.825100 -8.053755 2.668609 0.000260 -0.000193 -0.000097 df C 7.928090 -8.340437 0.842947 0.000507 0.000228 -0.000087 df C 5.818460 -6.783910 0.872968 -0.000295 -0.000469 0.000722 df H -10.093412 -3.738436 -9.440658 -0.000054 0.000051 -0.000084 df H -6.771214 -7.019577 -8.813571 0.000291 0.000139 -0.000186 df H -3.399005 -6.372603 -5.617648 -0.000105 0.000023 0.000032 df H -6.727471 0.752866 -3.542911 -0.000080 0.000077 -0.000027 df H -10.062018 0.150303 -6.785290 0.000029 -0.000048 0.000050 df H 7.035083 0.242981 2.165012 -0.000191 -0.000027 -0.000096 df H 7.476065 4.394800 4.303128 -0.000143 0.000091 0.000023 df H 4.264335 5.758693 7.464253 -0.000041 0.000147 0.000147 df H 0.579797 2.993339 8.417377 -0.000075 0.000174 0.000015 df H 0.070945 -1.102287 6.208972 0.000026 0.000181 -0.000058 df H 7.286481 -3.244261 6.094117 -0.000214 0.000041 -0.000087 df H 11.049092 -6.015139 5.991552 -0.000024 -0.000075 -0.000042 df H 11.477897 -9.279291 2.629758 0.000115 -0.000051 0.000102 df H 8.120540 -9.770910 -0.624296 0.000146 -0.000011 -0.000007 df H 4.376651 -6.943336 -0.582159 0.000105 0.000089 0.000134 df C -0.512574 0.174800 -7.188997 0.000050 0.000155 -0.000983 df N -1.199702 1.220628 -4.679171 0.000904 -0.002088 0.001245 df S 0.450658 3.910078 -3.962415 -0.000197 0.000492 0.000103 df C -1.269523 5.071212 -1.317585 -0.002169 0.002757 -0.000833 df C 0.052865 5.651889 0.882744 -0.003123 -0.001929 0.002473 df C -1.244527 6.726992 2.907642 0.002809 0.001830 0.000179 df C -3.849886 7.188091 2.790513 0.000428 0.000232 0.000197 df C -5.136682 6.581543 0.543016 0.000031 0.000263 -0.000176 df C -3.866794 5.544997 -1.515742 -0.000422 -0.000157 -0.000049 df C -5.245780 8.279325 5.010499 -0.000076 -0.000450 0.000163 df O 0.061413 5.592831 -6.131723 0.000397 -0.000415 0.000246 df O 3.060345 3.432386 -3.165989 0.000178 0.000073 0.000120 df H 1.061282 -1.167213 -7.016262 -0.000193 -0.000018 0.000246 df H 0.035687 1.736111 -8.432519 0.000591 0.000531 -0.000163 df H -2.164439 -0.773040 -7.996599 0.000079 0.000289 -0.000034 df H 2.062257 5.235692 1.014923 0.000055 -0.000317 -0.000013 df H -0.216200 7.164916 4.642612 0.000378 -0.000048 0.000941 df H -7.168398 6.906327 0.418094 -0.000068 -0.000128 0.000122 df H -4.879273 5.092257 -3.250218 -0.000120 -0.000132 0.000127 df H -7.031283 7.270471 5.337169 -0.000102 -0.000162 0.000104 df H -5.729509 10.272177 4.671107 0.000086 -0.000300 -0.000006 df H -4.107910 8.187145 6.740476 0.000085 0.000029 0.000136 Cartesian Hessian Update Hessian Updated using BFGS Update ** GEOMETRY OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 17 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 C -4.564500 -1.835913 -4.244248 2 C -3.581043 -2.810221 -4.055386 3 C -2.575865 -2.618710 -3.103065 4 C -2.548918 -1.454971 -2.321158 5 C -3.559343 -0.496454 -2.496555 6 C -4.551836 -0.678260 -3.461107 7 C -1.467412 -1.202561 -1.315959 8 C -1.477641 -2.034935 -0.195587 9 O -2.084140 -3.015102 0.207503 10 N -0.553953 -0.201460 -1.360948 11 O -0.384792 -1.484434 0.929811 12 N 0.736319 -2.140498 0.805824 13 C 1.801428 -1.690446 1.486618 14 C 1.877134 -0.384633 2.154156 15 C 2.952400 -2.580825 1.450454 16 C 2.982281 0.446476 1.879695 17 C 3.108487 1.682176 2.509237 18 C 2.150087 2.088320 3.442691 19 C 1.051129 1.266381 3.723652 20 C 0.895956 0.047542 3.067719 21 C 3.966035 -2.452689 2.430997 22 C 5.078106 -3.282358 2.406050 23 C 5.199219 -4.261864 1.412167 24 C 4.195364 -4.413569 0.446068 25 C 3.078997 -3.589891 0.461955 26 H -5.341204 -1.978295 -4.995781 27 H -3.583172 -3.714600 -4.663941 28 H -1.798676 -3.372237 -2.972731 29 H -3.560024 0.398400 -1.874828 30 H -5.324591 0.079537 -3.590621 31 H 3.722806 0.128580 1.145675 32 H 3.956163 2.325628 2.277117 33 H 2.256589 3.047369 3.949913 34 H 0.306815 1.584007 4.454284 35 H 0.037542 -0.583305 3.285646 36 H 3.855840 -1.716789 3.224868 37 H 5.846928 -3.183075 3.170593 38 H 6.073841 -4.910389 1.391608 39 H 4.297205 -5.170543 -0.330363 40 H 2.316024 -3.674255 -0.308065 41 C -0.271243 0.092500 -3.804254 42 N -0.634855 0.645928 -2.476111 43 S 0.238478 2.069124 -2.096820 44 C -0.671802 2.683570 -0.697236 45 C 0.027975 2.990851 0.467128 46 C -0.658575 3.559771 1.538658 47 C -2.037272 3.803774 1.476676 48 C -2.718215 3.482803 0.287352 49 C -2.046219 2.934286 -0.802096 50 C -2.775947 4.381230 2.651442 51 O 0.032498 2.959599 -3.244768 52 O 1.619465 1.816340 -1.675369 53 H 0.561606 -0.617662 -3.712846 54 H 0.018885 0.918710 -4.462297 55 H -1.145372 -0.409075 -4.231618 56 H 1.091300 2.770609 0.537074 57 H -0.114408 3.791510 2.456765 58 H -3.793353 3.654671 0.221246 59 H -2.582000 2.694706 -1.719941 60 H -3.720795 3.847368 2.824308 61 H -3.031925 5.435802 2.471843 62 H -2.173812 4.332451 3.566906 ---------------------------------------------------------------------- Energy is -11.851860013 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 17 -1981.8657268 -0.0000804 0.003586 0.018037 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ cubic simple grid used for COSMO Total Energy Binding E Cnvgnce Time Iter Ef -1981.884899Ha -11.8710323Ha 7.94E-03 7278.8m 1 Ef -1981.885639Ha -11.8717722Ha 6.40E-03 7278.9m 2 Ef -1981.886253Ha -11.8723865Ha 3.74E-03 7279.1m 3 Ef -1981.885919Ha -11.8720523Ha 1.58E-03 7279.2m 4 Ef -1981.885752Ha -11.8718851Ha 5.33E-04 7279.3m 5 Ef -1981.885704Ha -11.8718372Ha 1.61E-04 7279.5m 6 Ef -1981.885698Ha -11.8718310Ha 4.81E-05 7279.6m 7 Ef -1981.885697Ha -11.8718299Ha 2.63E-05 7279.7m 8 Ef -1981.885694Ha -11.8718277Ha 9.35E-06 7279.9m 9 Message: SCF converged Smearing energy -kTS_e= -0.000002Ha Energy of Highest Occupied Molecular Orbital: -0.18090Ha -4.922eV Energy of Lowest Unoccupied Molecular Orbital: -0.16067Ha -4.372eV HOMO is orbital number 134 LUMO is orbital number 135 state eigenvalue occupation (au) (ev) 1 + 1 a -88.237288 -2401.060 2.000 2 + 2 a -18.803832 -511.679 2.000 3 + 3 a -18.799536 -511.562 2.000 4 + 4 a -18.766902 -510.674 2.000 5 + 5 a -18.764633 -510.612 2.000 6 + 6 a -14.079978 -383.136 2.000 7 + 7 a -14.073222 -382.952 2.000 8 + 8 a -14.029271 -381.756 2.000 9 + 9 a -10.040076 -273.204 2.000 10 + 10 a -9.977660 -271.506 2.000 11 + 11 a -9.925125 -270.077 2.000 12 + 12 a -9.923869 -270.042 2.000 13 + 13 a -9.918096 -269.885 2.000 14 + 14 a -9.916613 -269.845 2.000 15 + 15 a -9.907023 -269.584 2.000 16 + 16 a -9.906750 -269.577 2.000 17 + 17 a -9.902553 -269.462 2.000 18 + 18 a -9.902513 -269.461 2.000 19 + 19 a -9.901153 -269.424 2.000 20 + 20 a -9.896605 -269.300 2.000 21 + 21 a -9.896203 -269.289 2.000 22 + 22 a -9.895938 -269.282 2.000 23 + 23 a -9.895343 -269.266 2.000 24 + 24 a -9.894862 -269.253 2.000 25 + 25 a -9.894785 -269.251 2.000 26 + 26 a -9.893245 -269.209 2.000 27 + 27 a -9.885123 -268.988 2.000 28 + 28 a -9.884093 -268.960 2.000 29 + 29 a -9.883833 -268.953 2.000 30 + 30 a -9.883011 -268.931 2.000 31 + 31 a -9.882819 -268.925 2.000 32 + 32 a -9.881750 -268.896 2.000 33 + 33 a -9.881608 -268.892 2.000 34 + 34 a -9.881249 -268.883 2.000 35 + 35 a -9.880931 -268.874 2.000 36 + 36 a -9.880293 -268.857 2.000 37 + 37 a -9.876671 -268.758 2.000 38 + 38 a -7.840036 -213.338 2.000 39 + 39 a -5.860881 -159.483 2.000 40 + 40 a -5.859564 -159.447 2.000 41 + 41 a -5.858373 -159.414 2.000 42 + 42 a -1.042096 -28.357 2.000 43 + 43 a -1.028403 -27.984 2.000 44 + 44 a -0.991842 -26.989 2.000 45 + 45 a -0.953556 -25.948 2.000 46 + 46 a -0.931721 -25.353 2.000 47 + 47 a -0.824384 -22.433 2.000 48 + 48 a -0.803413 -21.862 2.000 49 + 49 a -0.800156 -21.773 2.000 50 + 50 a -0.790320 -21.506 2.000 51 + 51 a -0.776109 -21.119 2.000 52 + 52 a -0.753015 -20.491 2.000 53 + 53 a -0.730608 -19.881 2.000 54 + 54 a -0.715536 -19.471 2.000 55 + 55 a -0.692698 -18.849 2.000 56 + 56 a -0.689996 -18.776 2.000 57 + 57 a -0.687963 -18.720 2.000 58 + 58 a -0.678547 -18.464 2.000 59 + 59 a -0.677560 -18.437 2.000 60 + 60 a -0.674465 -18.353 2.000 61 + 61 a -0.671510 -18.273 2.000 62 + 62 a -0.660974 -17.986 2.000 63 + 63 a -0.630164 -17.148 2.000 64 + 64 a -0.586397 -15.957 2.000 65 + 65 a -0.575219 -15.653 2.000 66 + 66 a -0.567950 -15.455 2.000 67 + 67 a -0.566054 -15.403 2.000 68 + 68 a -0.561210 -15.271 2.000 69 + 69 a -0.550276 -14.974 2.000 70 + 70 a -0.545959 -14.856 2.000 71 + 71 a -0.537285 -14.620 2.000 72 + 72 a -0.534826 -14.553 2.000 73 + 73 a -0.513250 -13.966 2.000 74 + 74 a -0.510393 -13.889 2.000 75 + 75 a -0.497549 -13.539 2.000 76 + 76 a -0.484262 -13.177 2.000 77 + 77 a -0.478269 -13.014 2.000 78 + 78 a -0.471535 -12.831 2.000 79 + 79 a -0.465125 -12.657 2.000 80 + 80 a -0.454288 -12.362 2.000 81 + 81 a -0.446311 -12.145 2.000 82 + 82 a -0.437460 -11.904 2.000 83 + 83 a -0.434499 -11.823 2.000 84 + 84 a -0.430782 -11.722 2.000 85 + 85 a -0.428529 -11.661 2.000 86 + 86 a -0.422880 -11.507 2.000 87 + 87 a -0.418042 -11.376 2.000 88 + 88 a -0.412644 -11.229 2.000 89 + 89 a -0.409655 -11.147 2.000 90 + 90 a -0.405644 -11.038 2.000 91 + 91 a -0.400626 -10.902 2.000 92 + 92 a -0.399302 -10.866 2.000 93 + 93 a -0.397758 -10.824 2.000 94 + 94 a -0.391619 -10.656 2.000 95 + 95 a -0.388937 -10.584 2.000 96 + 96 a -0.383581 -10.438 2.000 97 + 97 a -0.382907 -10.419 2.000 98 + 98 a -0.380244 -10.347 2.000 99 + 99 a -0.377985 -10.285 2.000 100 + 100 a -0.377082 -10.261 2.000 101 + 101 a -0.373279 -10.157 2.000 102 + 102 a -0.371371 -10.106 2.000 103 + 103 a -0.363777 -9.899 2.000 104 + 104 a -0.351983 -9.578 2.000 105 + 105 a -0.344843 -9.384 2.000 106 + 106 a -0.344318 -9.369 2.000 107 + 107 a -0.340382 -9.262 2.000 108 + 108 a -0.332832 -9.057 2.000 109 + 109 a -0.330418 -8.991 2.000 110 + 110 a -0.329683 -8.971 2.000 111 + 111 a -0.327185 -8.903 2.000 112 + 112 a -0.321023 -8.735 2.000 113 + 113 a -0.317208 -8.632 2.000 114 + 114 a -0.316437 -8.611 2.000 115 + 115 a -0.310279 -8.443 2.000 116 + 116 a -0.308662 -8.399 2.000 117 + 117 a -0.304615 -8.289 2.000 118 + 118 a -0.301451 -8.203 2.000 119 + 119 a -0.297692 -8.101 2.000 120 + 120 a -0.296842 -8.077 2.000 121 + 121 a -0.291530 -7.933 2.000 122 + 122 a -0.285932 -7.781 2.000 123 + 123 a -0.277430 -7.549 2.000 124 + 124 a -0.259801 -7.070 2.000 125 + 125 a -0.248917 -6.773 2.000 126 + 126 a -0.245240 -6.673 2.000 127 + 127 a -0.244462 -6.652 2.000 128 + 128 a -0.242064 -6.587 2.000 129 + 129 a -0.235058 -6.396 2.000 130 + 130 a -0.232297 -6.321 2.000 131 + 131 a -0.230184 -6.264 2.000 132 + 132 a -0.227956 -6.203 2.000 133 + 133 a -0.214703 -5.842 2.000 134 + 134 a -0.180897 -4.922 2.000 135 + 135 a -0.160667 -4.372 0.000 136 + 136 a -0.079837 -2.172 0.000 137 + 137 a -0.074671 -2.032 0.000 138 + 138 a -0.063704 -1.733 0.000 139 + 139 a -0.055015 -1.497 0.000 140 + 140 a -0.054414 -1.481 0.000 141 + 141 a -0.047261 -1.286 0.000 142 + 142 a -0.043107 -1.173 0.000 143 + 143 a -0.030780 -0.838 0.000 144 + 144 a -0.018054 -0.491 0.000 145 + 145 a 0.005965 0.162 0.000 Orbital occupation is: 134 a ( 2) Total number electrons: 268.0 Optical excitations Iteration: 1, roots left: 2, convergence: 2.00E+00 at root: 1, time: 7280.1m Iteration: 2, roots left: 2, convergence: 1.81E-04 at root: 2, time: 7280.1m Iteration: 3, roots left: 1, convergence: 1.95E-05 at root: 2, time: 7280.2m Iteration: 4, roots left: 0, convergence: 5.71E-06 at root: 2, time: 7280.2m TDDFT excitations singlet_alda Summary of 2 lowest TDDFT excitations: singlet_alda From To TD-ex[eV] KS-ex[eV] TD-ex[nm] KS-ex[nm] [Ha] f_osc 134 -> 135 0.56 0.55 2216. 2252. 0.020563 0.000149 133 -> 135 1.51 1.47 823. 843. 0.055382 0.000420 df binding energy -11.8512648Ha -322.48946eV -7436.929kcal/mol Energy components: Sum of atomic energies = -1970.0138667Ha Kinetic = -16.8155243Ha Electrostatic = -2.8168274Ha Exchange-correlation = 4.5404076Ha Spin polarization = 3.2201162Ha TDDFT excitation energy = 0.0205631Ha Total Energy Binding E Time Iter Ef -1981.865132Ha -11.8512648Ha 7280.3m 10 Df binding energy extrapolated to T=0K -11.8512639 Ha -322.48944 eV Diel. energy -0.033179 -0.033179 ============================================================================= DMol3/COSMO Results cosmo energy [Hartree atomic units] [eV] [kcal/mol] Total energy = -1981.865132 Total energy + OC corr. = -1981.865132 Dielectric (solvation) energy = -0.033179 -0.903 -20.82 Diel. energy + OC corr. = -0.033179 -0.903 -20.82 Surface area of cavity [au] = 1667.158 Total Volume of cavity [au] = 3718.105 Surface area of cavity [A**2] = 466.851856 Total Volume of cavity [A**3] = 550.966300 screening charge cosmo = -0.00001 corrected total = -0.00001 ============================================================================= Calculating forces for TDDFT excitation with energy 0.020563 Ha Using finite displacements Atom Coordinate Displ. (a0) Energy (Ha) 1 1 -0.010000 -1981.8651200 1 1 0.010000 -1981.8651006 1 2 -0.010000 -1981.8651049 1 2 0.010000 -1981.8651131 1 3 -0.010000 -1981.8651177 1 3 0.010000 -1981.8651093 2 1 -0.010000 -1981.8650895 2 1 0.010000 -1981.8651363 2 2 -0.010000 -1981.8651106 2 2 0.010000 -1981.8651027 2 3 -0.010000 -1981.8650983 2 3 0.010000 -1981.8651300 3 1 -0.010000 -1981.8651276 3 1 0.010000 -1981.8650872 3 2 -0.010000 -1981.8650910 3 2 0.010000 -1981.8651194 3 3 -0.010000 -1981.8651263 3 3 0.010000 -1981.8650991 4 1 -0.010000 -1981.8651232 4 1 0.010000 -1981.8650956 4 2 -0.010000 -1981.8651182 4 2 0.010000 -1981.8650927 4 3 -0.010000 -1981.8651371 4 3 0.010000 -1981.8650878 5 1 -0.010000 -1981.8651301 5 1 0.010000 -1981.8650859 5 2 -0.010000 -1981.8651001 5 2 0.010000 -1981.8651054 5 3 -0.010000 -1981.8651179 5 3 0.010000 -1981.8651032 6 1 -0.010000 -1981.8650919 6 1 0.010000 -1981.8651231 6 2 -0.010000 -1981.8651006 6 2 0.010000 -1981.8651083 6 3 -0.010000 -1981.8650978 6 3 0.010000 -1981.8651263 7 1 -0.010000 -1981.8650493 7 1 0.010000 -1981.8651674 7 2 -0.010000 -1981.8650966 7 2 0.010000 -1981.8651427 7 3 -0.010000 -1981.8650161 7 3 0.010000 -1981.8652183 8 1 -0.010000 -1981.8650782 8 1 0.010000 -1981.8651565 8 2 -0.010000 -1981.8650562 8 2 0.010000 -1981.8651567 8 3 -0.010000 -1981.8651915 8 3 0.010000 -1981.8650462 9 1 -0.010000 -1981.8651525 9 1 0.010000 -1981.8650898 9 2 -0.010000 -1981.8651403 9 2 0.010000 -1981.8650734 9 3 -0.010000 -1981.8650971 9 3 0.010000 -1981.8651552 10 1 -0.010000 -1981.8651531 10 1 0.010000 -1981.8650788 10 2 -0.010000 -1981.8651112 10 2 0.010000 -1981.8651179 10 3 -0.010000 -1981.8651512 10 3 0.010000 -1981.8650893 11 1 -0.010000 -1981.8650598 11 1 0.010000 -1981.8651644 11 2 -0.010000 -1981.8651820 11 2 0.010000 -1981.8650622 11 3 -0.010000 -1981.8651472 11 3 0.010000 -1981.8651027 12 1 -0.010000 -1981.8651185 12 1 0.010000 -1981.8650871 12 2 -0.010000 -1981.8650636 12 2 0.010000 -1981.8651802 12 3 -0.010000 -1981.8650833 12 3 0.010000 -1981.8651614 13 1 -0.010000 -1981.8651293 13 1 0.010000 -1981.8650734 13 2 -0.010000 -1981.8651272 13 2 0.010000 -1981.8650806 13 3 -0.010000 -1981.8651681 13 3 0.010000 -1981.8650605 14 1 -0.010000 -1981.8651243 14 1 0.010000 -1981.8650911 14 2 -0.010000 -1981.8651109 14 2 0.010000 -1981.8651059 14 3 -0.010000 -1981.8651017 14 3 0.010000 -1981.8651307 15 1 -0.010000 -1981.8650967 15 1 0.010000 -1981.8651139 15 2 -0.010000 -1981.8651200 15 2 0.010000 -1981.8650959 15 3 -0.010000 -1981.8651013 15 3 0.010000 -1981.8651131 16 1 -0.010000 -1981.8651144 16 1 0.010000 -1981.8650992 16 2 -0.010000 -1981.8651181 16 2 0.010000 -1981.8650920 16 3 -0.010000 -1981.8651124 16 3 0.010000 -1981.8651130 17 1 -0.010000 -1981.8651151 17 1 0.010000 -1981.8650985 17 2 -0.010000 -1981.8650956 17 2 0.010000 -1981.8651119 17 3 -0.010000 -1981.8651045 17 3 0.010000 -1981.8651277 18 1 -0.010000 -1981.8651096 18 1 0.010000 -1981.8651065 18 2 -0.010000 -1981.8651233 18 2 0.010000 -1981.8650825 18 3 -0.010000 -1981.8651239 18 3 0.010000 -1981.8651035 19 1 -0.010000 -1981.8650970 19 1 0.010000 -1981.8651144 19 2 -0.010000 -1981.8650961 19 2 0.010000 -1981.8651153 19 3 -0.010000 -1981.8651102 19 3 0.010000 -1981.8651144 20 1 -0.010000 -1981.8650917 20 1 0.010000 -1981.8651211 20 2 -0.010000 -1981.8650991 20 2 0.010000 -1981.8651109 20 3 -0.010000 -1981.8651271 20 3 0.010000 -1981.8651040 21 1 -0.010000 -1981.8651323 21 1 0.010000 -1981.8650808 21 2 -0.010000 -1981.8651010 21 2 0.010000 -1981.8651202 21 3 -0.010000 -1981.8651158 21 3 0.010000 -1981.8650996 22 1 -0.010000 -1981.8650942 22 1 0.010000 -1981.8651128 22 2 -0.010000 -1981.8651261 22 2 0.010000 -1981.8650988 22 3 -0.010000 -1981.8651234 22 3 0.010000 -1981.8650911 23 1 -0.010000 -1981.8651172 23 1 0.010000 -1981.8650899 23 2 -0.010000 -1981.8651072 23 2 0.010000 -1981.8651092 23 3 -0.010000 -1981.8651003 23 3 0.010000 -1981.8651154 24 1 -0.010000 -1981.8650925 24 1 0.010000 -1981.8651187 24 2 -0.010000 -1981.8651090 24 2 0.010000 -1981.8651074 24 3 -0.010000 -1981.8651096 24 3 0.010000 -1981.8651014 25 1 -0.010000 -1981.8650989 25 1 0.010000 -1981.8651071 25 2 -0.010000 -1981.8650910 25 2 0.010000 -1981.8651341 25 3 -0.010000 -1981.8650810 25 3 0.010000 -1981.8651319 26 1 -0.010000 -1981.8651237 26 1 0.010000 -1981.8651231 26 2 -0.010000 -1981.8651332 26 2 0.010000 -1981.8651276 26 3 -0.010000 -1981.8651231 26 3 0.010000 -1981.8651249 27 1 -0.010000 -1981.8651305 27 1 0.010000 -1981.8651321 27 2 -0.010000 -1981.8651204 27 2 0.010000 -1981.8651209 27 3 -0.010000 -1981.8651272 27 3 0.010000 -1981.8651251 28 1 -0.010000 -1981.8651143 28 1 0.010000 -1981.8651319 28 2 -0.010000 -1981.8651289 28 2 0.010000 -1981.8651166 28 3 -0.010000 -1981.8651284 28 3 0.010000 -1981.8651333 29 1 -0.010000 -1981.8651292 29 1 0.010000 -1981.8651326 29 2 -0.010000 -1981.8651205 29 2 0.010000 -1981.8651210 29 3 -0.010000 -1981.8651284 29 3 0.010000 -1981.8651213 30 1 -0.010000 -1981.8651265 30 1 0.010000 -1981.8651206 30 2 -0.010000 -1981.8651252 30 2 0.010000 -1981.8651216 30 3 -0.010000 -1981.8651304 30 3 0.010000 -1981.8651313 31 1 -0.010000 -1981.8651179 31 1 0.010000 -1981.8651275 31 2 -0.010000 -1981.8651288 31 2 0.010000 -1981.8651291 31 3 -0.010000 -1981.8651236 31 3 0.010000 -1981.8651207 32 1 -0.010000 -1981.8651155 32 1 0.010000 -1981.8651292 32 2 -0.010000 -1981.8651230 32 2 0.010000 -1981.8651269 32 3 -0.010000 -1981.8651321 32 3 0.010000 -1981.8651310 33 1 -0.010000 -1981.8651290 33 1 0.010000 -1981.8651317 33 2 -0.010000 -1981.8651114 33 2 0.010000 -1981.8651248 33 3 -0.010000 -1981.8651227 33 3 0.010000 -1981.8651321 34 1 -0.010000 -1981.8651262 34 1 0.010000 -1981.8651203 34 2 -0.010000 -1981.8651281 34 2 0.010000 -1981.8651292 34 3 -0.010000 -1981.8651210 34 3 0.010000 -1981.8651262 35 1 -0.010000 -1981.8651284 35 1 0.010000 -1981.8651136 35 2 -0.010000 -1981.8651329 35 2 0.010000 -1981.8651170 35 3 -0.010000 -1981.8651276 35 3 0.010000 -1981.8651332 36 1 -0.010000 -1981.8651267 36 1 0.010000 -1981.8651339 36 2 -0.010000 -1981.8651218 36 2 0.010000 -1981.8651260 36 3 -0.010000 -1981.8651189 36 3 0.010000 -1981.8651254 37 1 -0.010000 -1981.8651157 37 1 0.010000 -1981.8651299 37 2 -0.010000 -1981.8651304 37 2 0.010000 -1981.8651306 37 3 -0.010000 -1981.8651134 37 3 0.010000 -1981.8651330 38 1 -0.010000 -1981.8651221 38 1 0.010000 -1981.8651194 38 2 -0.010000 -1981.8651249 38 2 0.010000 -1981.8651257 38 3 -0.010000 -1981.8651318 38 3 0.010000 -1981.8651299 39 1 -0.010000 -1981.8651327 39 1 0.010000 -1981.8651280 39 2 -0.010000 -1981.8651237 39 2 0.010000 -1981.8651235 39 3 -0.010000 -1981.8651217 39 3 0.010000 -1981.8651244 40 1 -0.010000 -1981.8651347 40 1 0.010000 -1981.8651106 40 2 -0.010000 -1981.8651328 40 2 0.010000 -1981.8651280 40 3 -0.010000 -1981.8651378 40 3 0.010000 -1981.8651074 41 1 -0.010000 -1981.8651380 41 1 0.010000 -1981.8650786 41 2 -0.010000 -1981.8651079 41 2 0.010000 -1981.8651031 41 3 -0.010000 -1981.8651622 41 3 0.010000 -1981.8650588 42 1 -0.010000 -1981.8651384 42 1 0.010000 -1981.8651130 42 2 -0.010000 -1981.8651543 42 2 0.010000 -1981.8650760 42 3 -0.010000 -1981.8650695 42 3 0.010000 -1981.8651544 43 1 -0.010000 -1981.8650469 43 1 0.010000 -1981.8651482 43 2 -0.010000 -1981.8651099 43 2 0.010000 -1981.8651077 43 3 -0.010000 -1981.8650649 43 3 0.010000 -1981.8651315 44 1 -0.010000 -1981.8651324 44 1 0.010000 -1981.8650744 44 2 -0.010000 -1981.8651294 44 2 0.010000 -1981.8651186 44 3 -0.010000 -1981.8651897 44 3 0.010000 -1981.8650258 45 1 -0.010000 -1981.8651107 45 1 0.010000 -1981.8650831 45 2 -0.010000 -1981.8651405 45 2 0.010000 -1981.8651041 45 3 -0.010000 -1981.8650920 45 3 0.010000 -1981.8651154 46 1 -0.010000 -1981.8650606 46 1 0.010000 -1981.8651420 46 2 -0.010000 -1981.8650707 46 2 0.010000 -1981.8651735 46 3 -0.010000 -1981.8649918 46 3 0.010000 -1981.8652120 47 1 -0.010000 -1981.8651058 47 1 0.010000 -1981.8650983 47 2 -0.010000 -1981.8651308 47 2 0.010000 -1981.8651116 47 3 -0.010000 -1981.8651096 47 3 0.010000 -1981.8651002 48 1 -0.010000 -1981.8650902 48 1 0.010000 -1981.8651064 48 2 -0.010000 -1981.8651344 48 2 0.010000 -1981.8651098 48 3 -0.010000 -1981.8651380 48 3 0.010000 -1981.8650717 49 1 -0.010000 -1981.8651228 49 1 0.010000 -1981.8650808 49 2 -0.010000 -1981.8651211 49 2 0.010000 -1981.8651219 49 3 -0.010000 -1981.8650846 49 3 0.010000 -1981.8651187 50 1 -0.010000 -1981.8651085 50 1 0.010000 -1981.8651021 50 2 -0.010000 -1981.8651224 50 2 0.010000 -1981.8650930 50 3 -0.010000 -1981.8651009 50 3 0.010000 -1981.8651136 51 1 -0.010000 -1981.8651315 51 1 0.010000 -1981.8651274 51 2 -0.010000 -1981.8651068 51 2 0.010000 -1981.8651365 51 3 -0.010000 -1981.8651230 51 3 0.010000 -1981.8651059 52 1 -0.010000 -1981.8651461 52 1 0.010000 -1981.8650680 52 2 -0.010000 -1981.8651247 52 2 0.010000 -1981.8651339 52 3 -0.010000 -1981.8651462 52 3 0.010000 -1981.8651082 53 1 -0.010000 -1981.8651113 53 1 0.010000 -1981.8651314 53 2 -0.010000 -1981.8651256 53 2 0.010000 -1981.8651230 53 3 -0.010000 -1981.8651187 53 3 0.010000 -1981.8651408 54 1 -0.010000 -1981.8651329 54 1 0.010000 -1981.8651250 54 2 -0.010000 -1981.8651306 54 2 0.010000 -1981.8651128 54 3 -0.010000 -1981.8651266 54 3 0.010000 -1981.8651234 55 1 -0.010000 -1981.8650935 55 1 0.010000 -1981.8651471 55 2 -0.010000 -1981.8651157 55 2 0.010000 -1981.8651389 55 3 -0.010000 -1981.8651095 55 3 0.010000 -1981.8651460 56 1 -0.010000 -1981.8650880 56 1 0.010000 -1981.8651419 56 2 -0.010000 -1981.8651304 56 2 0.010000 -1981.8651320 56 3 -0.010000 -1981.8651274 56 3 0.010000 -1981.8651335 57 1 -0.010000 -1981.8651566 57 1 0.010000 -1981.8650978 57 2 -0.010000 -1981.8651456 57 2 0.010000 -1981.8651158 57 3 -0.010000 -1981.8651717 57 3 0.010000 -1981.8650691 58 1 -0.010000 -1981.8651201 58 1 0.010000 -1981.8651110 58 2 -0.010000 -1981.8651286 58 2 0.010000 -1981.8651332 58 3 -0.010000 -1981.8651338 58 3 0.010000 -1981.8651271 59 1 -0.010000 -1981.8651093 59 1 0.010000 -1981.8651434 59 2 -0.010000 -1981.8651264 59 2 0.010000 -1981.8651346 59 3 -0.010000 -1981.8651058 59 3 0.010000 -1981.8651324 60 1 -0.010000 -1981.8651121 60 1 0.010000 -1981.8651261 60 2 -0.010000 -1981.8651205 60 2 0.010000 -1981.8651343 60 3 -0.010000 -1981.8651316 60 3 0.010000 -1981.8651273 61 1 -0.010000 -1981.8651320 61 1 0.010000 -1981.8651281 61 2 -0.010000 -1981.8651050 61 2 0.010000 -1981.8651302 61 3 -0.010000 -1981.8651329 61 3 0.010000 -1981.8651280 62 1 -0.010000 -1981.8651266 62 1 0.010000 -1981.8651258 62 2 -0.010000 -1981.8651294 62 2 0.010000 -1981.8651324 62 3 -0.010000 -1981.8651235 62 3 0.010000 -1981.8651181 ========================================= Done calculating TDDFT forces Excitation energy: 0.020563 Ha Ground state dissociation energy: -11.871828 Ha Total energy for optimization: -1981.865132 Ha df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df C -8.626056 -3.471895 -8.018636 0.000968 -0.000412 0.000420 df C -6.761557 -5.305311 -7.670718 -0.002338 0.000396 -0.001588 df C -4.863875 -4.947902 -5.862034 0.002019 -0.001419 0.001357 df C -4.816723 -2.747813 -4.381217 0.001380 0.001274 0.002466 df C -6.721732 -0.936162 -4.720959 0.002208 -0.000266 0.000736 df C -8.607656 -1.286492 -6.537556 -0.001561 -0.000388 -0.001423 df C -2.779506 -2.273587 -2.494632 -0.005905 -0.002308 -0.010114 df C -2.789368 -3.842794 -0.351866 -0.003917 -0.005023 0.007268 df O -3.939949 -5.691654 0.392551 0.003137 0.003344 -0.002909 df N -1.033589 -0.387893 -2.572190 0.003716 -0.000338 0.003094 df O -0.738284 -2.800277 1.758493 -0.005228 0.005990 0.002223 df N 1.392937 -4.062864 1.506384 0.001570 -0.005834 -0.003906 df C 3.400773 -3.195130 2.820772 0.002798 0.002328 0.005379 df C 3.546298 -0.723438 4.069349 0.001661 0.000248 -0.001452 df C 5.579774 -4.870354 2.738425 -0.000860 0.001203 -0.000590 df C 5.637394 0.847146 3.550702 0.000760 0.001305 -0.000032 df C 5.877394 3.177960 4.743239 0.000832 -0.000817 -0.001159 df C 4.064755 3.945570 6.508825 0.000155 0.002043 0.001019 df C 1.984104 2.392025 7.035300 -0.000871 -0.000960 -0.000211 df C 1.690818 0.088916 5.799659 -0.001470 -0.000590 0.001155 df C 7.501592 -4.632108 4.593451 0.002572 -0.000961 0.000811 df C 9.593868 -6.204794 4.553530 -0.000930 0.001362 0.001614 df C 9.824794 -8.052668 2.668737 0.001369 -0.000101 -0.000753 df C 7.923539 -8.341450 0.843852 -0.001312 0.000080 0.000408 df C 5.819761 -6.781496 0.865120 -0.000412 -0.002156 -0.002547 df H -10.092916 -3.738302 -9.440119 0.000027 0.000278 -0.000087 df H -6.773073 -7.020257 -8.811831 -0.000081 -0.000027 0.000103 df H -3.398947 -6.371764 -5.618101 -0.000880 0.000618 -0.000242 df H -6.726992 0.752444 -3.542307 -0.000168 -0.000025 0.000355 df H -10.061861 0.150886 -6.785424 0.000295 0.000180 -0.000044 df H 7.036111 0.243404 2.166166 -0.000481 -0.000017 0.000141 df H 7.476464 4.394076 4.303445 -0.000686 -0.000193 0.000052 df H 4.264413 5.756875 7.463166 -0.000134 -0.000670 -0.000471 df H 0.580574 2.991943 8.417403 0.000295 -0.000054 -0.000261 df H 0.071552 -1.102914 6.209308 0.000741 0.000795 -0.000278 df H 7.287845 -3.244593 6.094611 -0.000357 -0.000212 -0.000326 df H 11.048946 -6.014450 5.991120 -0.000708 -0.000010 -0.000979 df H 11.477332 -9.278551 2.629005 0.000135 -0.000041 0.000099 df H 8.119939 -9.770504 -0.624510 0.000238 0.000010 -0.000136 df H 4.377236 -6.943470 -0.581769 0.001205 0.000239 0.001518 df C -0.509850 0.175627 -7.177410 0.002967 0.000240 0.005168 df N -1.205148 1.238665 -4.691801 0.001272 0.003916 -0.004246 df S 0.446566 3.907412 -3.967130 -0.005067 0.000109 -0.003326 df C -1.263275 5.063386 -1.306093 0.002901 0.000541 0.008199 df C 0.060649 5.656042 0.878761 0.001378 0.001823 -0.001171 df C -1.253516 6.710231 2.896651 -0.004068 -0.005143 -0.011013 df C -3.853525 7.186825 2.790411 0.000378 0.000958 0.000472 df C -5.137883 6.580491 0.546984 -0.000809 0.001231 0.003313 df C -3.859354 5.545617 -1.516151 0.002098 -0.000042 -0.001704 df C -5.245219 8.283722 5.009218 0.000323 0.001470 -0.000634 df O 0.058844 5.594627 -6.131525 0.000201 -0.001484 0.000859 df O 3.063728 3.431519 -3.164642 0.003909 -0.000461 0.001901 df H 1.062049 -1.167467 -7.018417 -0.001007 0.000127 -0.001103 df H 0.031696 1.733579 -8.431175 0.000393 0.000890 0.000160 df H -2.167461 -0.775892 -7.997945 -0.002680 -0.001162 -0.001828 df H 2.061196 5.238014 1.015297 -0.002693 -0.000078 -0.000306 df H -0.216877 7.166532 4.640929 0.002942 0.001486 0.005128 df H -7.167548 6.907082 0.417903 0.000456 -0.000228 0.000334 df H -4.881182 5.093003 -3.251901 -0.001706 -0.000409 -0.001328 df H -7.031308 7.270881 5.337098 -0.000697 -0.000687 0.000212 df H -5.730120 10.273099 4.671939 0.000198 -0.001257 0.000247 df H -4.108589 8.186648 6.740254 0.000039 -0.000146 0.000266 Cartesian Hessian Update Hessian Updated using BFGS Update ** GEOMETRY OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 18 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 C -4.564712 -1.837248 -4.243280 2 C -3.578062 -2.807450 -4.059169 3 C -2.573852 -2.618317 -3.102055 4 C -2.548900 -1.454080 -2.318440 5 C -3.556988 -0.495396 -2.498224 6 C -4.554976 -0.680782 -3.459526 7 C -1.470851 -1.203130 -1.320103 8 C -1.476070 -2.033519 -0.186199 9 O -2.084931 -3.011893 0.207729 10 N -0.546952 -0.205264 -1.361145 11 O -0.390683 -1.481843 0.930554 12 N 0.737110 -2.149975 0.797144 13 C 1.799612 -1.690790 1.492688 14 C 1.876620 -0.382827 2.153407 15 C 2.952689 -2.577280 1.449112 16 C 2.983180 0.448290 1.878951 17 C 3.110183 1.681704 2.510014 18 C 2.150976 2.087905 3.444322 19 C 1.049942 1.265805 3.722921 20 C 0.894742 0.047052 3.069047 21 C 3.969671 -2.451206 2.430750 22 C 5.076856 -3.283435 2.409624 23 C 5.199057 -4.261288 1.412235 24 C 4.192956 -4.414106 0.446547 25 C 3.079685 -3.588613 0.457802 26 H -5.340941 -1.978224 -4.995496 27 H -3.584156 -3.714960 -4.663020 28 H -1.798645 -3.371792 -2.972971 29 H -3.559771 0.398176 -1.874508 30 H -5.324507 0.079846 -3.590692 31 H 3.723350 0.128804 1.146286 32 H 3.956374 2.325245 2.277285 33 H 2.256630 3.046407 3.949338 34 H 0.307227 1.583268 4.454298 35 H 0.037864 -0.583637 3.285825 36 H 3.856561 -1.716965 3.225129 37 H 5.846851 -3.182710 3.170364 38 H 6.073542 -4.909998 1.391209 39 H 4.296886 -5.170328 -0.330477 40 H 2.316334 -3.674326 -0.307859 41 C -0.269801 0.092938 -3.798122 42 N -0.637737 0.655473 -2.482794 43 S 0.236313 2.067713 -2.099315 44 C -0.668497 2.679429 -0.691155 45 C 0.032094 2.993049 0.465020 46 C -0.663332 3.550901 1.532842 47 C -2.039198 3.803104 1.476622 48 C -2.718851 3.482246 0.289452 49 C -2.042282 2.934614 -0.802313 50 C -2.775650 4.383557 2.650764 51 O 0.031139 2.960549 -3.244663 52 O 1.621255 1.815882 -1.674657 53 H 0.562012 -0.617797 -3.713986 54 H 0.016773 0.917370 -4.461586 55 H -1.146971 -0.410584 -4.232330 56 H 1.090738 2.771838 0.537272 57 H -0.114766 3.792365 2.455874 58 H -3.792903 3.655070 0.221145 59 H -2.583010 2.695101 -1.720832 60 H -3.720808 3.847584 2.824271 61 H -3.032249 5.436290 2.472284 62 H -2.174172 4.332188 3.566789 ---------------------------------------------------------------------- Energy is -11.851264785 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 18 -1981.8651315 0.0005952 0.011013 0.011462 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ cubic simple grid used for COSMO Total Energy Binding E Cnvgnce Time Iter Ef -1981.885076Ha -11.8712094Ha 7.72E-03 7868.7m 1 Ef -1981.885175Ha -11.8713082Ha 6.21E-03 7868.9m 2 Ef -1981.885938Ha -11.8720714Ha 2.79E-03 7868.9m 3 Ef -1981.885473Ha -11.8716065Ha 1.22E-03 7869.1m 4 Ef -1981.885398Ha -11.8715312Ha 3.37E-04 7869.2m 5 Ef -1981.885364Ha -11.8714973Ha 1.18E-04 7869.3m 6 Ef -1981.885363Ha -11.8714959Ha 3.78E-05 7869.4m 7 Ef -1981.885362Ha -11.8714956Ha 1.81E-05 7869.6m 8 Ef -1981.885361Ha -11.8714942Ha 7.84E-06 7869.6m 9 Message: SCF converged Smearing energy -kTS_e= -0.000003Ha Energy of Highest Occupied Molecular Orbital: -0.18036Ha -4.908eV Energy of Lowest Unoccupied Molecular Orbital: -0.16105Ha -4.383eV HOMO is orbital number 134 LUMO is orbital number 135 state eigenvalue occupation (au) (ev) 1 + 1 a -88.237745 -2401.072 2.000 2 + 2 a -18.803645 -511.673 2.000 3 + 3 a -18.799370 -511.557 2.000 4 + 4 a -18.767264 -510.683 2.000 5 + 5 a -18.765703 -510.641 2.000 6 + 6 a -14.081315 -383.172 2.000 7 + 7 a -14.073453 -382.958 2.000 8 + 8 a -14.028170 -381.726 2.000 9 + 9 a -10.039424 -273.187 2.000 10 + 10 a -9.976980 -271.488 2.000 11 + 11 a -9.925700 -270.092 2.000 12 + 12 a -9.924216 -270.052 2.000 13 + 13 a -9.918205 -269.888 2.000 14 + 14 a -9.915256 -269.808 2.000 15 + 15 a -9.907532 -269.598 2.000 16 + 16 a -9.906640 -269.573 2.000 17 + 17 a -9.902323 -269.456 2.000 18 + 18 a -9.902165 -269.452 2.000 19 + 19 a -9.902130 -269.451 2.000 20 + 20 a -9.896544 -269.299 2.000 21 + 21 a -9.896019 -269.284 2.000 22 + 22 a -9.895763 -269.278 2.000 23 + 23 a -9.895474 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-0.753154 -20.494 2.000 53 + 53 a -0.730689 -19.883 2.000 54 + 54 a -0.715766 -19.477 2.000 55 + 55 a -0.692813 -18.852 2.000 56 + 56 a -0.690150 -18.780 2.000 57 + 57 a -0.687916 -18.719 2.000 58 + 58 a -0.678654 -18.467 2.000 59 + 59 a -0.677295 -18.430 2.000 60 + 60 a -0.674493 -18.354 2.000 61 + 61 a -0.671303 -18.267 2.000 62 + 62 a -0.661811 -18.009 2.000 63 + 63 a -0.630454 -17.156 2.000 64 + 64 a -0.585869 -15.942 2.000 65 + 65 a -0.576013 -15.674 2.000 66 + 66 a -0.567803 -15.451 2.000 67 + 67 a -0.566293 -15.410 2.000 68 + 68 a -0.560927 -15.264 2.000 69 + 69 a -0.550007 -14.966 2.000 70 + 70 a -0.545800 -14.852 2.000 71 + 71 a -0.537069 -14.614 2.000 72 + 72 a -0.535507 -14.572 2.000 73 + 73 a -0.513638 -13.977 2.000 74 + 74 a -0.511109 -13.908 2.000 75 + 75 a -0.497400 -13.535 2.000 76 + 76 a -0.484515 -13.184 2.000 77 + 77 a -0.478137 -13.011 2.000 78 + 78 a -0.472079 -12.846 2.000 79 + 79 a -0.465411 -12.664 2.000 80 + 80 a -0.453878 -12.351 2.000 81 + 81 a -0.446521 -12.150 2.000 82 + 82 a -0.437501 -11.905 2.000 83 + 83 a -0.434152 -11.814 2.000 84 + 84 a -0.430898 -11.725 2.000 85 + 85 a -0.428328 -11.655 2.000 86 + 86 a -0.422951 -11.509 2.000 87 + 87 a -0.418451 -11.387 2.000 88 + 88 a -0.413431 -11.250 2.000 89 + 89 a -0.409148 -11.133 2.000 90 + 90 a -0.405557 -11.036 2.000 91 + 91 a -0.401218 -10.918 2.000 92 + 92 a -0.398976 -10.857 2.000 93 + 93 a -0.397616 -10.820 2.000 94 + 94 a -0.391549 -10.655 2.000 95 + 95 a -0.389168 -10.590 2.000 96 + 96 a -0.383716 -10.441 2.000 97 + 97 a -0.383295 -10.430 2.000 98 + 98 a -0.380464 -10.353 2.000 99 + 99 a -0.378587 -10.302 2.000 100 + 100 a -0.377122 -10.262 2.000 101 + 101 a -0.372719 -10.142 2.000 102 + 102 a -0.370980 -10.095 2.000 103 + 103 a -0.364452 -9.917 2.000 104 + 104 a -0.352850 -9.602 2.000 105 + 105 a -0.345275 -9.395 2.000 106 + 106 a -0.344459 -9.373 2.000 107 + 107 a -0.340199 -9.257 2.000 108 + 108 a -0.333062 -9.063 2.000 109 + 109 a -0.330491 -8.993 2.000 110 + 110 a -0.329945 -8.978 2.000 111 + 111 a -0.327293 -8.906 2.000 112 + 112 a -0.321274 -8.742 2.000 113 + 113 a -0.316677 -8.617 2.000 114 + 114 a -0.316371 -8.609 2.000 115 + 115 a -0.310497 -8.449 2.000 116 + 116 a -0.308398 -8.392 2.000 117 + 117 a -0.304766 -8.293 2.000 118 + 118 a -0.301400 -8.202 2.000 119 + 119 a -0.298166 -8.114 2.000 120 + 120 a -0.297591 -8.098 2.000 121 + 121 a -0.291717 -7.938 2.000 122 + 122 a -0.285851 -7.778 2.000 123 + 123 a -0.278273 -7.572 2.000 124 + 124 a -0.259695 -7.067 2.000 125 + 125 a -0.248982 -6.775 2.000 126 + 126 a -0.245401 -6.678 2.000 127 + 127 a -0.244427 -6.651 2.000 128 + 128 a -0.242042 -6.586 2.000 129 + 129 a -0.234643 -6.385 2.000 130 + 130 a -0.232240 -6.320 2.000 131 + 131 a -0.230043 -6.260 2.000 132 + 132 a -0.227542 -6.192 2.000 133 + 133 a -0.212702 -5.788 2.000 134 + 134 a -0.180356 -4.908 2.000 135 + 135 a -0.161055 -4.383 0.000 136 + 136 a -0.078412 -2.134 0.000 137 + 137 a -0.075075 -2.043 0.000 138 + 138 a -0.063633 -1.732 0.000 139 + 139 a -0.055154 -1.501 0.000 140 + 140 a -0.053999 -1.469 0.000 141 + 141 a -0.046724 -1.271 0.000 142 + 142 a -0.042955 -1.169 0.000 143 + 143 a -0.030779 -0.838 0.000 144 + 144 a -0.017312 -0.471 0.000 145 + 145 a 0.005011 0.136 0.000 Orbital occupation is: 134 a ( 2) Total number electrons: 268.0 Optical excitations Iteration: 1, roots left: 2, convergence: 2.00E+00 at root: 1, time: 7869.8m Iteration: 2, roots left: 2, convergence: 1.62E-04 at root: 2, time: 7869.8m Iteration: 3, roots left: 1, convergence: 1.67E-05 at root: 2, time: 7869.8m Iteration: 4, roots left: 0, convergence: 5.07E-06 at root: 2, time: 7869.9m TDDFT excitations singlet_alda Summary of 2 lowest TDDFT excitations: singlet_alda From To TD-ex[eV] KS-ex[eV] TD-ex[nm] KS-ex[nm] [Ha] f_osc 134 -> 135 0.53 0.53 2322. 2361. 0.019624 0.000083 133 -> 135 1.44 1.41 860. 882. 0.052969 0.000483 df binding energy -11.8518702Ha -322.50593eV -7437.309kcal/mol Energy components: Sum of atomic energies = -1970.0138667Ha Kinetic = -16.8374746Ha Electrostatic = -2.7976054Ha Exchange-correlation = 4.5434696Ha Spin polarization = 3.2201162Ha TDDFT excitation energy = 0.0196240Ha Total Energy Binding E Time Iter Ef -1981.865737Ha -11.8518702Ha 7870.0m 10 Df binding energy extrapolated to T=0K -11.8518688 Ha -322.50590 eV Diel. energy -0.033170 -0.033170 ============================================================================= DMol3/COSMO Results cosmo energy [Hartree atomic units] [eV] [kcal/mol] Total energy = -1981.865737 Total energy + OC corr. = -1981.865737 Dielectric (solvation) energy = -0.033170 -0.903 -20.81 Diel. energy + OC corr. = -0.033170 -0.903 -20.81 Surface area of cavity [au] = 1667.630 Total Volume of cavity [au] = 3717.841 Surface area of cavity [A**2] = 466.983952 Total Volume of cavity [A**3] = 550.927194 screening charge cosmo = -0.00001 corrected total = -0.00001 ============================================================================= Calculating forces for TDDFT excitation with energy 0.019624 Ha Using finite displacements Atom Coordinate Displ. (a0) Energy (Ha) 1 1 -0.010000 -1981.8657129 1 1 0.010000 -1981.8657200 1 2 -0.010000 -1981.8657115 1 2 0.010000 -1981.8657193 1 3 -0.010000 -1981.8657235 1 3 0.010000 -1981.8657160 2 1 -0.010000 -1981.8657142 2 1 0.010000 -1981.8657227 2 2 -0.010000 -1981.8657149 2 2 0.010000 -1981.8657105 2 3 -0.010000 -1981.8657161 2 3 0.010000 -1981.8657222 3 1 -0.010000 -1981.8657140 3 1 0.010000 -1981.8657134 3 2 -0.010000 -1981.8657079 3 2 0.010000 -1981.8657151 3 3 -0.010000 -1981.8657212 3 3 0.010000 -1981.8657165 4 1 -0.010000 -1981.8657182 4 1 0.010000 -1981.8657138 4 2 -0.010000 -1981.8657122 4 2 0.010000 -1981.8657109 4 3 -0.010000 -1981.8657196 4 3 0.010000 -1981.8657180 5 1 -0.010000 -1981.8657179 5 1 0.010000 -1981.8657136 5 2 -0.010000 -1981.8657093 5 2 0.010000 -1981.8657116 5 3 -0.010000 -1981.8657173 5 3 0.010000 -1981.8657138 6 1 -0.010000 -1981.8657153 6 1 0.010000 -1981.8657123 6 2 -0.010000 -1981.8657131 6 2 0.010000 -1981.8657085 6 3 -0.010000 -1981.8657132 6 3 0.010000 -1981.8657233 7 1 -0.010000 -1981.8657605 7 1 0.010000 -1981.8657282 7 2 -0.010000 -1981.8657372 7 2 0.010000 -1981.8657759 7 3 -0.010000 -1981.8657375 7 3 0.010000 -1981.8657840 8 1 -0.010000 -1981.8657578 8 1 0.010000 -1981.8657867 8 2 -0.010000 -1981.8657619 8 2 0.010000 -1981.8656884 8 3 -0.010000 -1981.8657622 8 3 0.010000 -1981.8657618 9 1 -0.010000 -1981.8657316 9 1 0.010000 -1981.8657234 9 2 -0.010000 -1981.8657051 9 2 0.010000 -1981.8657220 9 3 -0.010000 -1981.8657272 9 3 0.010000 -1981.8657380 10 1 -0.010000 -1981.8657774 10 1 0.010000 -1981.8657726 10 2 -0.010000 -1981.8657658 10 2 0.010000 -1981.8657759 10 3 -0.010000 -1981.8657850 10 3 0.010000 -1981.8657685 11 1 -0.010000 -1981.8657530 11 1 0.010000 -1981.8657748 11 2 -0.010000 -1981.8657960 11 2 0.010000 -1981.8657527 11 3 -0.010000 -1981.8657866 11 3 0.010000 -1981.8657244 12 1 -0.010000 -1981.8657074 12 1 0.010000 -1981.8656991 12 2 -0.010000 -1981.8657193 12 2 0.010000 -1981.8657289 12 3 -0.010000 -1981.8657217 12 3 0.010000 -1981.8657271 13 1 -0.010000 -1981.8657173 13 1 0.010000 -1981.8656966 13 2 -0.010000 -1981.8657240 13 2 0.010000 -1981.8657069 13 3 -0.010000 -1981.8657330 13 3 0.010000 -1981.8657166 14 1 -0.010000 -1981.8657193 14 1 0.010000 -1981.8657087 14 2 -0.010000 -1981.8657156 14 2 0.010000 -1981.8657140 14 3 -0.010000 -1981.8657209 14 3 0.010000 -1981.8657240 15 1 -0.010000 -1981.8657052 15 1 0.010000 -1981.8657097 15 2 -0.010000 -1981.8657098 15 2 0.010000 -1981.8657206 15 3 -0.010000 -1981.8657167 15 3 0.010000 -1981.8657100 16 1 -0.010000 -1981.8657156 16 1 0.010000 -1981.8657106 16 2 -0.010000 -1981.8657134 16 2 0.010000 -1981.8657093 16 3 -0.010000 -1981.8657193 16 3 0.010000 -1981.8657188 17 1 -0.010000 -1981.8657123 17 1 0.010000 -1981.8657140 17 2 -0.010000 -1981.8657115 17 2 0.010000 -1981.8657108 17 3 -0.010000 -1981.8657191 17 3 0.010000 -1981.8657258 18 1 -0.010000 -1981.8657135 18 1 0.010000 -1981.8657150 18 2 -0.010000 -1981.8657144 18 2 0.010000 -1981.8657039 18 3 -0.010000 -1981.8657197 18 3 0.010000 -1981.8657198 19 1 -0.010000 -1981.8657110 19 1 0.010000 -1981.8657129 19 2 -0.010000 -1981.8657098 19 2 0.010000 -1981.8657138 19 3 -0.010000 -1981.8657185 19 3 0.010000 -1981.8657184 20 1 -0.010000 -1981.8657126 20 1 0.010000 -1981.8657128 20 2 -0.010000 -1981.8657105 20 2 0.010000 -1981.8657124 20 3 -0.010000 -1981.8657231 20 3 0.010000 -1981.8657208 21 1 -0.010000 -1981.8657171 21 1 0.010000 -1981.8657095 21 2 -0.010000 -1981.8657130 21 2 0.010000 -1981.8657210 21 3 -0.010000 -1981.8657168 21 3 0.010000 -1981.8657111 22 1 -0.010000 -1981.8657102 22 1 0.010000 -1981.8657107 22 2 -0.010000 -1981.8657227 22 2 0.010000 -1981.8657149 22 3 -0.010000 -1981.8657135 22 3 0.010000 -1981.8657135 23 1 -0.010000 -1981.8657148 23 1 0.010000 -1981.8657050 23 2 -0.010000 -1981.8657148 23 2 0.010000 -1981.8657123 23 3 -0.010000 -1981.8657109 23 3 0.010000 -1981.8657152 24 1 -0.010000 -1981.8657108 24 1 0.010000 -1981.8657110 24 2 -0.010000 -1981.8657147 24 2 0.010000 -1981.8657120 24 3 -0.010000 -1981.8657122 24 3 0.010000 -1981.8657110 25 1 -0.010000 -1981.8657049 25 1 0.010000 -1981.8657120 25 2 -0.010000 -1981.8657096 25 2 0.010000 -1981.8657274 25 3 -0.010000 -1981.8657127 25 3 0.010000 -1981.8657148 26 1 -0.010000 -1981.8657301 26 1 0.010000 -1981.8657293 26 2 -0.010000 -1981.8657383 26 2 0.010000 -1981.8657351 26 3 -0.010000 -1981.8657300 26 3 0.010000 -1981.8657307 27 1 -0.010000 -1981.8657382 27 1 0.010000 -1981.8657362 27 2 -0.010000 -1981.8657266 27 2 0.010000 -1981.8657264 27 3 -0.010000 -1981.8657303 27 3 0.010000 -1981.8657325 28 1 -0.010000 -1981.8657274 28 1 0.010000 -1981.8657315 28 2 -0.010000 -1981.8657297 28 2 0.010000 -1981.8657286 28 3 -0.010000 -1981.8657367 28 3 0.010000 -1981.8657377 29 1 -0.010000 -1981.8657363 29 1 0.010000 -1981.8657382 29 2 -0.010000 -1981.8657273 29 2 0.010000 -1981.8657267 29 3 -0.010000 -1981.8657334 29 3 0.010000 -1981.8657290 30 1 -0.010000 -1981.8657305 30 1 0.010000 -1981.8657291 30 2 -0.010000 -1981.8657309 30 2 0.010000 -1981.8657287 30 3 -0.010000 -1981.8657369 30 3 0.010000 -1981.8657374 31 1 -0.010000 -1981.8657264 31 1 0.010000 -1981.8657317 31 2 -0.010000 -1981.8657351 31 2 0.010000 -1981.8657354 31 3 -0.010000 -1981.8657305 31 3 0.010000 -1981.8657295 32 1 -0.010000 -1981.8657257 32 1 0.010000 -1981.8657317 32 2 -0.010000 -1981.8657319 32 2 0.010000 -1981.8657326 32 3 -0.010000 -1981.8657378 32 3 0.010000 -1981.8657380 33 1 -0.010000 -1981.8657361 33 1 0.010000 -1981.8657372 33 2 -0.010000 -1981.8657249 33 2 0.010000 -1981.8657242 33 3 -0.010000 -1981.8657338 33 3 0.010000 -1981.8657337 34 1 -0.010000 -1981.8657299 34 1 0.010000 -1981.8657292 34 2 -0.010000 -1981.8657362 34 2 0.010000 -1981.8657345 34 3 -0.010000 -1981.8657297 34 3 0.010000 -1981.8657309 35 1 -0.010000 -1981.8657288 35 1 0.010000 -1981.8657259 35 2 -0.010000 -1981.8657341 35 2 0.010000 -1981.8657285 35 3 -0.010000 -1981.8657357 35 3 0.010000 -1981.8657378 36 1 -0.010000 -1981.8657342 36 1 0.010000 -1981.8657391 36 2 -0.010000 -1981.8657293 36 2 0.010000 -1981.8657310 36 3 -0.010000 -1981.8657267 36 3 0.010000 -1981.8657301 37 1 -0.010000 -1981.8657267 37 1 0.010000 -1981.8657316 37 2 -0.010000 -1981.8657367 37 2 0.010000 -1981.8657370 37 3 -0.010000 -1981.8657262 37 3 0.010000 -1981.8657328 38 1 -0.010000 -1981.8657288 38 1 0.010000 -1981.8657252 38 2 -0.010000 -1981.8657307 38 2 0.010000 -1981.8657326 38 3 -0.010000 -1981.8657380 38 3 0.010000 -1981.8657363 39 1 -0.010000 -1981.8657384 39 1 0.010000 -1981.8657350 39 2 -0.010000 -1981.8657302 39 2 0.010000 -1981.8657296 39 3 -0.010000 -1981.8657291 39 3 0.010000 -1981.8657296 40 1 -0.010000 -1981.8657326 40 1 0.010000 -1981.8657258 40 2 -0.010000 -1981.8657375 40 2 0.010000 -1981.8657360 40 3 -0.010000 -1981.8657335 40 3 0.010000 -1981.8657245 41 1 -0.010000 -1981.8657216 41 1 0.010000 -1981.8657062 41 2 -0.010000 -1981.8657166 41 2 0.010000 -1981.8657089 41 3 -0.010000 -1981.8657280 41 3 0.010000 -1981.8657086 42 1 -0.010000 -1981.8657395 42 1 0.010000 -1981.8657217 42 2 -0.010000 -1981.8657248 42 2 0.010000 -1981.8657154 42 3 -0.010000 -1981.8657111 42 3 0.010000 -1981.8657250 43 1 -0.010000 -1981.8656967 43 1 0.010000 -1981.8657097 43 2 -0.010000 -1981.8657100 43 2 0.010000 -1981.8657170 43 3 -0.010000 -1981.8657036 43 3 0.010000 -1981.8657053 44 1 -0.010000 -1981.8657650 44 1 0.010000 -1981.8657469 44 2 -0.010000 -1981.8657385 44 2 0.010000 -1981.8657758 44 3 -0.010000 -1981.8657912 44 3 0.010000 -1981.8656905 45 1 -0.010000 -1981.8657557 45 1 0.010000 -1981.8657430 45 2 -0.010000 -1981.8657833 45 2 0.010000 -1981.8657650 45 3 -0.010000 -1981.8657503 45 3 0.010000 -1981.8657616 46 1 -0.010000 -1981.8657462 46 1 0.010000 -1981.8657617 46 2 -0.010000 -1981.8657571 46 2 0.010000 -1981.8657924 46 3 -0.010000 -1981.8656796 46 3 0.010000 -1981.8657883 47 1 -0.010000 -1981.8657091 47 1 0.010000 -1981.8657079 47 2 -0.010000 -1981.8657799 47 2 0.010000 -1981.8657675 47 3 -0.010000 -1981.8657589 47 3 0.010000 -1981.8657560 48 1 -0.010000 -1981.8657036 48 1 0.010000 -1981.8657062 48 2 -0.010000 -1981.8657335 48 2 0.010000 -1981.8657245 48 3 -0.010000 -1981.8657177 48 3 0.010000 -1981.8657047 49 1 -0.010000 -1981.8657136 49 1 0.010000 -1981.8657038 49 2 -0.010000 -1981.8657759 49 2 0.010000 -1981.8657732 49 3 -0.010000 -1981.8657071 49 3 0.010000 -1981.8657088 50 1 -0.010000 -1981.8657126 50 1 0.010000 -1981.8657103 50 2 -0.010000 -1981.8657151 50 2 0.010000 -1981.8657132 50 3 -0.010000 -1981.8657123 50 3 0.010000 -1981.8657134 51 1 -0.010000 -1981.8657372 51 1 0.010000 -1981.8657342 51 2 -0.010000 -1981.8657232 51 2 0.010000 -1981.8657287 51 3 -0.010000 -1981.8657198 51 3 0.010000 -1981.8657218 52 1 -0.010000 -1981.8657186 52 1 0.010000 -1981.8657079 52 2 -0.010000 -1981.8657364 52 2 0.010000 -1981.8657346 52 3 -0.010000 -1981.8657378 52 3 0.010000 -1981.8657290 53 1 -0.010000 -1981.8657236 53 1 0.010000 -1981.8657321 53 2 -0.010000 -1981.8657292 53 2 0.010000 -1981.8657320 53 3 -0.010000 -1981.8657320 53 3 0.010000 -1981.8657396 54 1 -0.010000 -1981.8657402 54 1 0.010000 -1981.8657313 54 2 -0.010000 -1981.8657332 54 2 0.010000 -1981.8657223 54 3 -0.010000 -1981.8657344 54 3 0.010000 -1981.8657308 55 1 -0.010000 -1981.8657201 55 1 0.010000 -1981.8657327 55 2 -0.010000 -1981.8657325 55 2 0.010000 -1981.8657342 55 3 -0.010000 -1981.8657286 55 3 0.010000 -1981.8657397 56 1 -0.010000 -1981.8657126 56 1 0.010000 -1981.8657305 56 2 -0.010000 -1981.8657350 56 2 0.010000 -1981.8657398 56 3 -0.010000 -1981.8657358 56 3 0.010000 -1981.8657378 57 1 -0.010000 -1981.8657399 57 1 0.010000 -1981.8657250 57 2 -0.010000 -1981.8657395 57 2 0.010000 -1981.8657348 57 3 -0.010000 -1981.8657402 57 3 0.010000 -1981.8657120 58 1 -0.010000 -1981.8657222 58 1 0.010000 -1981.8657214 58 2 -0.010000 -1981.8657359 58 2 0.010000 -1981.8657386 58 3 -0.010000 -1981.8657392 58 3 0.010000 -1981.8657343 59 1 -0.010000 -1981.8657257 59 1 0.010000 -1981.8657393 59 2 -0.010000 -1981.8657343 59 2 0.010000 -1981.8657392 59 3 -0.010000 -1981.8657209 59 3 0.010000 -1981.8657294 60 1 -0.010000 -1981.8657231 60 1 0.010000 -1981.8657273 60 2 -0.010000 -1981.8657306 60 2 0.010000 -1981.8657368 60 3 -0.010000 -1981.8657368 60 3 0.010000 -1981.8657347 61 1 -0.010000 -1981.8657373 61 1 0.010000 -1981.8657355 61 2 -0.010000 -1981.8657190 61 2 0.010000 -1981.8657291 61 3 -0.010000 -1981.8657375 61 3 0.010000 -1981.8657360 62 1 -0.010000 -1981.8657329 62 1 0.010000 -1981.8657322 62 2 -0.010000 -1981.8657369 62 2 0.010000 -1981.8657376 62 3 -0.010000 -1981.8657287 62 3 0.010000 -1981.8657256 ========================================= Done calculating TDDFT forces Excitation energy: 0.019624 Ha Ground state dissociation energy: -11.871494 Ha Total energy for optimization: -1981.865737 Ha df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df C -8.626123 -3.470420 -8.019738 -0.000356 -0.000387 0.000375 df C -6.763843 -5.308206 -7.666441 -0.000423 0.000222 -0.000309 df C -4.866491 -4.947863 -5.863448 0.000030 -0.000361 0.000235 df C -4.817148 -2.749080 -4.384667 0.000218 0.000069 0.000080 df C -6.724747 -0.937137 -4.719503 0.000215 -0.000116 0.000176 df C -8.604046 -1.283850 -6.538705 0.000150 0.000229 -0.000505 df C -2.774314 -2.272419 -2.487560 0.001617 -0.001936 -0.002324 df C -2.789853 -3.842691 -0.363328 -0.001444 0.003673 0.000019 df O -3.940090 -5.695856 0.393193 0.000409 -0.000844 -0.000541 df N -1.041602 -0.384066 -2.573007 0.000242 -0.000505 0.000823 df O -0.730902 -2.804579 1.757075 -0.001089 0.002164 0.003107 df N 1.391686 -4.051642 1.516238 0.000414 -0.000478 -0.000267 df C 3.401744 -3.195480 2.813090 0.001032 0.000858 0.000817 df C 3.546318 -0.725314 4.070539 0.000531 0.000076 -0.000151 df C 5.579756 -4.874249 2.739946 -0.000226 -0.000541 0.000336 df C 5.636271 0.844945 3.551459 0.000246 0.000202 0.000027 df C 5.875450 3.178682 4.742815 -0.000088 0.000031 -0.000332 df C 4.063822 3.945372 6.506894 -0.000075 0.000526 -0.000005 df C 1.985554 2.392890 7.036099 -0.000099 -0.000201 0.000004 df C 1.692477 0.089584 5.797988 -0.000010 -0.000096 0.000114 df C 7.497184 -4.633300 4.593455 0.000378 -0.000404 0.000288 df C 9.595408 -6.204122 4.549472 -0.000026 0.000391 -0.000000 df C 9.824550 -8.053204 2.668893 0.000486 0.000126 -0.000217 df C 7.926345 -8.340934 0.843250 -0.000009 0.000133 0.000058 df C 5.819205 -6.782128 0.870039 -0.000355 -0.000892 -0.000107 df H -10.093184 -3.738450 -9.440374 0.000042 0.000156 -0.000038 df H -6.772063 -7.019883 -8.812783 0.000096 0.000009 -0.000109 df H -3.398710 -6.372389 -5.617787 -0.000203 0.000056 -0.000051 df H -6.727194 0.752679 -3.542726 -0.000096 0.000031 0.000222 df H -10.062031 0.150529 -6.785334 0.000072 0.000109 -0.000026 df H 7.035713 0.243190 2.165516 -0.000262 -0.000013 0.000050 df H 7.476460 4.394521 4.303267 -0.000299 -0.000038 -0.000007 df H 4.264414 5.758040 7.463889 -0.000052 0.000037 0.000001 df H 0.580077 2.992698 8.417473 0.000039 0.000086 -0.000057 df H 0.071012 -1.102819 6.209218 0.000147 0.000283 -0.000103 df H 7.287234 -3.244351 6.094448 -0.000245 -0.000086 -0.000173 df H 11.049239 -6.014807 5.991641 -0.000248 -0.000011 -0.000330 df H 11.477596 -9.278925 2.629372 0.000182 -0.000096 0.000087 df H 8.120191 -9.770715 -0.624357 0.000173 0.000031 -0.000025 df H 4.376570 -6.943465 -0.582430 0.000342 0.000075 0.000450 df C -0.512182 0.175115 -7.185083 0.000767 0.000386 0.000971 df N -1.202645 1.227957 -4.683839 0.000891 0.000470 -0.000693 df S 0.450257 3.908793 -3.963623 -0.000652 -0.000350 -0.000084 df C -1.267367 5.067292 -1.314608 0.000905 -0.001866 0.005035 df C 0.056228 5.653382 0.881127 0.000633 0.000916 -0.000567 df C -1.247643 6.720638 2.905776 -0.000776 -0.001767 -0.005435 df C -3.851706 7.187212 2.790329 0.000060 0.000622 0.000144 df C -5.137003 6.580683 0.543905 -0.000130 0.000447 0.000652 df C -3.863937 5.545309 -1.515419 0.000491 0.000134 -0.000086 df C -5.245611 8.280955 5.010095 0.000114 0.000095 -0.000055 df O 0.060142 5.594130 -6.131885 0.000149 -0.000271 -0.000099 df O 3.060760 3.432124 -3.165920 0.000532 0.000091 0.000439 df H 1.061945 -1.167356 -7.016945 -0.000428 -0.000138 -0.000380 df H 0.033692 1.734660 -8.431927 0.000446 0.000545 0.000179 df H -2.165057 -0.774026 -7.996680 -0.000633 -0.000083 -0.000556 df H 2.062553 5.236813 1.015196 -0.000898 -0.000241 -0.000096 df H -0.217395 7.165234 4.640292 0.000745 0.000235 0.001407 df H -7.168134 6.906752 0.417913 0.000038 -0.000133 0.000242 df H -4.879652 5.092735 -3.250605 -0.000678 -0.000245 -0.000428 df H -7.031085 7.270869 5.337081 -0.000208 -0.000312 0.000107 df H -5.729855 10.272987 4.671435 0.000088 -0.000506 0.000071 df H -4.108240 8.186955 6.740301 0.000038 -0.000031 0.000153 Cartesian Hessian Update Hessian Updated using BFGS Update ** GEOMETRY OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 19 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 C -4.564748 -1.836467 -4.243862 2 C -3.579272 -2.808982 -4.056906 3 C -2.575236 -2.618296 -3.102803 4 C -2.549125 -1.454750 -2.320266 5 C -3.558583 -0.495911 -2.497453 6 C -4.553065 -0.679384 -3.460134 7 C -1.468104 -1.202512 -1.316360 8 C -1.476326 -2.033465 -0.192265 9 O -2.085006 -3.014117 0.208069 10 N -0.551192 -0.203239 -1.361577 11 O -0.386777 -1.484119 0.929804 12 N 0.736449 -2.144037 0.802358 13 C 1.800125 -1.690975 1.488623 14 C 1.876631 -0.383820 2.154036 15 C 2.952679 -2.579342 1.449917 16 C 2.982586 0.447126 1.879351 17 C 3.109154 1.682086 2.509790 18 C 2.150482 2.087801 3.443300 19 C 1.050710 1.266263 3.723343 20 C 0.895620 0.047406 3.068163 21 C 3.967339 -2.451837 2.430752 22 C 5.077671 -3.283080 2.407477 23 C 5.198928 -4.261572 1.412317 24 C 4.194441 -4.413832 0.446229 25 C 3.079391 -3.588947 0.460405 26 H -5.341083 -1.978303 -4.995631 27 H -3.583621 -3.714762 -4.663524 28 H -1.798520 -3.372123 -2.972805 29 H -3.559878 0.398300 -1.874730 30 H -5.324598 0.079657 -3.590644 31 H 3.723139 0.128691 1.145942 32 H 3.956372 2.325480 2.277191 33 H 2.256631 3.047024 3.949720 34 H 0.306964 1.583668 4.454335 35 H 0.037578 -0.583587 3.285776 36 H 3.856238 -1.716837 3.225043 37 H 5.847006 -3.182899 3.170640 38 H 6.073682 -4.910196 1.391404 39 H 4.297020 -5.170440 -0.330396 40 H 2.315981 -3.674324 -0.308209 41 C -0.271035 0.092667 -3.802182 42 N -0.636412 0.649807 -2.478581 43 S 0.238266 2.068444 -2.097459 44 C -0.670662 2.681495 -0.695661 45 C 0.029754 2.991641 0.466272 46 C -0.660224 3.556408 1.537671 47 C -2.038235 3.803309 1.476579 48 C -2.718385 3.482348 0.287822 49 C -2.044707 2.934451 -0.801925 50 C -2.775858 4.382093 2.651228 51 O 0.031826 2.960286 -3.244854 52 O 1.619684 1.816202 -1.675333 53 H 0.561957 -0.617738 -3.713208 54 H 0.017829 0.917943 -4.461984 55 H -1.145699 -0.409597 -4.231661 56 H 1.091456 2.771202 0.537219 57 H -0.115040 3.791678 2.455537 58 H -3.793213 3.654896 0.221150 59 H -2.582200 2.694959 -1.720146 60 H -3.720690 3.847578 2.824262 61 H -3.032109 5.436231 2.472017 62 H -2.173987 4.332350 3.566814 ---------------------------------------------------------------------- Energy is -11.851870195 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 19 -1981.8657369 -0.0006054 0.005435 0.007526 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ cubic simple grid used for COSMO Total Energy Binding E Cnvgnce Time Iter Ef -1981.885487Ha -11.8716207Ha 7.64E-03 9262.9m 1 Ef -1981.885336Ha -11.8714691Ha 6.16E-03 9263.0m 2 Ef -1981.885893Ha -11.8720260Ha 1.64E-03 9263.2m 3 Ef -1981.885569Ha -11.8717024Ha 9.17E-04 9263.2m 4 Ef -1981.885542Ha -11.8716755Ha 2.60E-04 9263.3m 5 Ef -1981.885536Ha -11.8716690Ha 1.36E-04 9263.5m 6 Ef -1981.885538Ha -11.8716709Ha 2.55E-05 9263.6m 7 Ef -1981.885538Ha -11.8716708Ha 1.25E-05 9263.7m 8 Ef -1981.885536Ha -11.8716695Ha 5.53E-06 9263.9m 9 Message: SCF converged Smearing energy -kTS_e= -0.000003Ha Energy of Highest Occupied Molecular Orbital: -0.18016Ha -4.902eV Energy of Lowest Unoccupied Molecular Orbital: -0.16072Ha -4.373eV HOMO is orbital number 134 LUMO is orbital number 135 state eigenvalue occupation (au) (ev) 1 + 1 a -88.237794 -2401.074 2.000 2 + 2 a -18.803797 -511.678 2.000 3 + 3 a -18.799263 -511.554 2.000 4 + 4 a -18.767280 -510.684 2.000 5 + 5 a -18.765963 -510.648 2.000 6 + 6 a -14.081448 -383.176 2.000 7 + 7 a -14.073306 -382.954 2.000 8 + 8 a -14.027805 -381.716 2.000 9 + 9 a -10.039190 -273.180 2.000 10 + 10 a -9.976814 -271.483 2.000 11 + 11 a -9.925759 -270.094 2.000 12 + 12 a -9.924321 -270.055 2.000 13 + 13 a -9.918123 -269.886 2.000 14 + 14 a -9.914754 -269.794 2.000 15 + 15 a -9.907708 -269.603 2.000 16 + 16 a -9.906540 -269.571 2.000 17 + 17 a -9.902854 -269.470 2.000 18 + 18 a -9.902216 -269.453 2.000 19 + 19 a -9.902050 -269.449 2.000 20 + 20 a -9.896536 -269.299 2.000 21 + 21 a -9.895948 -269.283 2.000 22 + 22 a -9.895725 -269.277 2.000 23 + 23 a -9.895529 -269.271 2.000 24 + 24 a -9.893972 -269.229 2.000 25 + 25 a -9.893920 -269.227 2.000 26 + 26 a -9.893267 -269.210 2.000 27 + 27 a -9.884659 -268.975 2.000 28 + 28 a -9.883718 -268.950 2.000 29 + 29 a -9.883353 -268.940 2.000 30 + 30 a -9.882712 -268.922 2.000 31 + 31 a -9.882507 -268.917 2.000 32 + 32 a -9.881441 -268.888 2.000 33 + 33 a -9.881243 -268.882 2.000 34 + 34 a -9.880997 -268.876 2.000 35 + 35 a -9.880467 -268.861 2.000 36 + 36 a -9.879905 -268.846 2.000 37 + 37 a -9.876618 -268.757 2.000 38 + 38 a -7.840606 -213.354 2.000 39 + 39 a -5.861446 -159.498 2.000 40 + 40 a -5.860130 -159.462 2.000 41 + 41 a -5.858938 -159.430 2.000 42 + 42 a -1.043533 -28.396 2.000 43 + 43 a -1.031067 -28.057 2.000 44 + 44 a -0.993519 -27.035 2.000 45 + 45 a -0.957072 -26.043 2.000 46 + 46 a -0.933497 -25.402 2.000 47 + 47 a -0.824286 -22.430 2.000 48 + 48 a -0.802836 -21.846 2.000 49 + 49 a -0.800112 -21.772 2.000 50 + 50 a -0.790392 -21.508 2.000 51 + 51 a -0.775933 -21.114 2.000 52 + 52 a -0.753212 -20.496 2.000 53 + 53 a -0.730737 -19.884 2.000 54 + 54 a -0.715725 -19.476 2.000 55 + 55 a -0.692642 -18.848 2.000 56 + 56 a -0.690181 -18.781 2.000 57 + 57 a -0.687860 -18.718 2.000 58 + 58 a -0.678589 -18.465 2.000 59 + 59 a -0.677160 -18.426 2.000 60 + 60 a -0.674393 -18.351 2.000 61 + 61 a -0.671189 -18.264 2.000 62 + 62 a -0.661840 -18.010 2.000 63 + 63 a -0.630416 -17.155 2.000 64 + 64 a -0.585763 -15.939 2.000 65 + 65 a -0.576179 -15.679 2.000 66 + 66 a -0.567730 -15.449 2.000 67 + 67 a -0.566425 -15.413 2.000 68 + 68 a -0.560842 -15.261 2.000 69 + 69 a -0.549894 -14.963 2.000 70 + 70 a -0.545723 -14.850 2.000 71 + 71 a -0.536951 -14.611 2.000 72 + 72 a -0.535517 -14.572 2.000 73 + 73 a -0.513832 -13.982 2.000 74 + 74 a -0.511286 -13.913 2.000 75 + 75 a -0.497311 -13.533 2.000 76 + 76 a -0.484516 -13.184 2.000 77 + 77 a -0.478093 -13.010 2.000 78 + 78 a -0.472179 -12.849 2.000 79 + 79 a -0.465540 -12.668 2.000 80 + 80 a -0.454039 -12.355 2.000 81 + 81 a -0.446583 -12.152 2.000 82 + 82 a -0.437462 -11.904 2.000 83 + 83 a -0.434051 -11.811 2.000 84 + 84 a -0.430898 -11.725 2.000 85 + 85 a -0.428470 -11.659 2.000 86 + 86 a -0.423060 -11.512 2.000 87 + 87 a -0.418572 -11.390 2.000 88 + 88 a -0.413650 -11.256 2.000 89 + 89 a -0.409024 -11.130 2.000 90 + 90 a -0.405592 -11.037 2.000 91 + 91 a -0.401577 -10.927 2.000 92 + 92 a -0.398898 -10.855 2.000 93 + 93 a -0.397664 -10.821 2.000 94 + 94 a -0.391799 -10.661 2.000 95 + 95 a -0.389125 -10.589 2.000 96 + 96 a -0.383776 -10.443 2.000 97 + 97 a -0.383428 -10.434 2.000 98 + 98 a -0.380511 -10.354 2.000 99 + 99 a -0.378765 -10.307 2.000 100 + 100 a -0.377228 -10.265 2.000 101 + 101 a -0.372524 -10.137 2.000 102 + 102 a -0.370887 -10.092 2.000 103 + 103 a -0.364752 -9.925 2.000 104 + 104 a -0.353137 -9.609 2.000 105 + 105 a -0.345441 -9.400 2.000 106 + 106 a -0.344484 -9.374 2.000 107 + 107 a -0.339996 -9.252 2.000 108 + 108 a -0.333098 -9.064 2.000 109 + 109 a -0.330470 -8.993 2.000 110 + 110 a -0.329816 -8.975 2.000 111 + 111 a -0.327280 -8.906 2.000 112 + 112 a -0.321343 -8.744 2.000 113 + 113 a -0.316613 -8.615 2.000 114 + 114 a -0.316292 -8.607 2.000 115 + 115 a -0.310731 -8.455 2.000 116 + 116 a -0.308431 -8.393 2.000 117 + 117 a -0.304739 -8.292 2.000 118 + 118 a -0.301405 -8.202 2.000 119 + 119 a -0.298534 -8.124 2.000 120 + 120 a -0.297575 -8.097 2.000 121 + 121 a -0.291698 -7.938 2.000 122 + 122 a -0.286015 -7.783 2.000 123 + 123 a -0.278505 -7.579 2.000 124 + 124 a -0.259636 -7.065 2.000 125 + 125 a -0.248899 -6.773 2.000 126 + 126 a -0.245311 -6.675 2.000 127 + 127 a -0.244404 -6.651 2.000 128 + 128 a -0.241976 -6.585 2.000 129 + 129 a -0.234452 -6.380 2.000 130 + 130 a -0.232142 -6.317 2.000 131 + 131 a -0.229978 -6.258 2.000 132 + 132 a -0.227383 -6.187 2.000 133 + 133 a -0.211964 -5.768 2.000 134 + 134 a -0.180159 -4.902 2.000 135 + 135 a -0.160716 -4.373 0.000 136 + 136 a -0.077949 -2.121 0.000 137 + 137 a -0.075178 -2.046 0.000 138 + 138 a -0.063549 -1.729 0.000 139 + 139 a -0.055390 -1.507 0.000 140 + 140 a -0.053891 -1.466 0.000 141 + 141 a -0.046545 -1.267 0.000 142 + 142 a -0.042884 -1.167 0.000 143 + 143 a -0.030753 -0.837 0.000 144 + 144 a -0.017092 -0.465 0.000 145 + 145 a 0.005080 0.138 0.000 Orbital occupation is: 134 a ( 2) Total number electrons: 268.0 Optical excitations Iteration: 1, roots left: 2, convergence: 2.00E+00 at root: 1, time: 9264.0m Iteration: 2, roots left: 2, convergence: 1.59E-04 at root: 2, time: 9264.1m Iteration: 3, roots left: 1, convergence: 1.62E-05 at root: 2, time: 9264.1m Iteration: 4, roots left: 0, convergence: 4.89E-06 at root: 2, time: 9264.2m TDDFT excitations singlet_alda Summary of 2 lowest TDDFT excitations: singlet_alda From To TD-ex[eV] KS-ex[eV] TD-ex[nm] KS-ex[nm] [Ha] f_osc 134 -> 135 0.54 0.53 2305. 2343. 0.019765 0.000074 133 -> 135 1.43 1.39 867. 889. 0.052564 0.000547 df binding energy -11.8519041Ha -322.50686eV -7437.331kcal/mol Energy components: Sum of atomic energies = -1970.0138667Ha Kinetic = -16.8423450Ha Electrostatic = -2.7943481Ha Exchange-correlation = 4.5449072Ha Spin polarization = 3.2201162Ha TDDFT excitation energy = 0.0197655Ha Total Energy Binding E Time Iter Ef -1981.865771Ha -11.8519041Ha 9264.3m 10 Df binding energy extrapolated to T=0K -11.8519029 Ha -322.50682 eV Diel. energy -0.033115 -0.033115 ============================================================================= DMol3/COSMO Results cosmo energy [Hartree atomic units] [eV] [kcal/mol] Total energy = -1981.865771 Total energy + OC corr. = -1981.865771 Dielectric (solvation) energy = -0.033115 -0.901 -20.78 Diel. energy + OC corr. = -0.033115 -0.901 -20.78 Surface area of cavity [au] = 1668.724 Total Volume of cavity [au] = 3718.939 Surface area of cavity [A**2] = 467.290241 Total Volume of cavity [A**3] = 551.089831 screening charge cosmo = -0.00001 corrected total = -0.00001 ============================================================================= Calculating forces for TDDFT excitation with energy 0.019765 Ha Using finite displacements Atom Coordinate Displ. (a0) Energy (Ha) 1 1 -0.010000 -1981.8657402 1 1 0.010000 -1981.8657425 1 2 -0.010000 -1981.8657428 1 2 0.010000 -1981.8657432 1 3 -0.010000 -1981.8657440 1 3 0.010000 -1981.8657452 2 1 -0.010000 -1981.8657394 2 1 0.010000 -1981.8657472 2 2 -0.010000 -1981.8657383 2 2 0.010000 -1981.8657424 2 3 -0.010000 -1981.8657488 2 3 0.010000 -1981.8657391 3 1 -0.010000 -1981.8657422 3 1 0.010000 -1981.8657514 3 2 -0.010000 -1981.8657443 3 2 0.010000 -1981.8657450 3 3 -0.010000 -1981.8657506 3 3 0.010000 -1981.8657532 4 1 -0.010000 -1981.8657512 4 1 0.010000 -1981.8657471 4 2 -0.010000 -1981.8657407 4 2 0.010000 -1981.8657487 4 3 -0.010000 -1981.8657468 4 3 0.010000 -1981.8657571 5 1 -0.010000 -1981.8657476 5 1 0.010000 -1981.8657502 5 2 -0.010000 -1981.8657432 5 2 0.010000 -1981.8657440 5 3 -0.010000 -1981.8657559 5 3 0.010000 -1981.8657466 6 1 -0.010000 -1981.8657517 6 1 0.010000 -1981.8657422 6 2 -0.010000 -1981.8657469 6 2 0.010000 -1981.8657411 6 3 -0.010000 -1981.8657489 6 3 0.010000 -1981.8657539 7 1 -0.010000 -1981.8657507 7 1 0.010000 -1981.8657573 7 2 -0.010000 -1981.8657507 7 2 0.010000 -1981.8657511 7 3 -0.010000 -1981.8657315 7 3 0.010000 -1981.8657655 8 1 -0.010000 -1981.8657349 8 1 0.010000 -1981.8657828 8 2 -0.010000 -1981.8657166 8 2 0.010000 -1981.8658075 8 3 -0.010000 -1981.8657623 8 3 0.010000 -1981.8657345 9 1 -0.010000 -1981.8657766 9 1 0.010000 -1981.8657445 9 2 -0.010000 -1981.8657611 9 2 0.010000 -1981.8657318 9 3 -0.010000 -1981.8657525 9 3 0.010000 -1981.8657787 10 1 -0.010000 -1981.8657599 10 1 0.010000 -1981.8657635 10 2 -0.010000 -1981.8657599 10 2 0.010000 -1981.8657500 10 3 -0.010000 -1981.8657613 10 3 0.010000 -1981.8657604 11 1 -0.010000 -1981.8657528 11 1 0.010000 -1981.8657487 11 2 -0.010000 -1981.8657703 11 2 0.010000 -1981.8657521 11 3 -0.010000 -1981.8657623 11 3 0.010000 -1981.8657686 12 1 -0.010000 -1981.8657327 12 1 0.010000 -1981.8657391 12 2 -0.010000 -1981.8657722 12 2 0.010000 -1981.8657424 12 3 -0.010000 -1981.8657700 12 3 0.010000 -1981.8657465 13 1 -0.010000 -1981.8657424 13 1 0.010000 -1981.8657373 13 2 -0.010000 -1981.8657470 13 2 0.010000 -1981.8657498 13 3 -0.010000 -1981.8657547 13 3 0.010000 -1981.8657636 14 1 -0.010000 -1981.8657498 14 1 0.010000 -1981.8657445 14 2 -0.010000 -1981.8657483 14 2 0.010000 -1981.8657462 14 3 -0.010000 -1981.8657582 14 3 0.010000 -1981.8657529 15 1 -0.010000 -1981.8657424 15 1 0.010000 -1981.8657397 15 2 -0.010000 -1981.8657421 15 2 0.010000 -1981.8657540 15 3 -0.010000 -1981.8657493 15 3 0.010000 -1981.8657430 16 1 -0.010000 -1981.8657464 16 1 0.010000 -1981.8657461 16 2 -0.010000 -1981.8657438 16 2 0.010000 -1981.8657453 16 3 -0.010000 -1981.8657534 16 3 0.010000 -1981.8657510 17 1 -0.010000 -1981.8657429 17 1 0.010000 -1981.8657497 17 2 -0.010000 -1981.8657466 17 2 0.010000 -1981.8657418 17 3 -0.010000 -1981.8657547 17 3 0.010000 -1981.8657566 18 1 -0.010000 -1981.8657455 18 1 0.010000 -1981.8657492 18 2 -0.010000 -1981.8657425 18 2 0.010000 -1981.8657419 18 3 -0.010000 -1981.8657501 18 3 0.010000 -1981.8657557 19 1 -0.010000 -1981.8657468 19 1 0.010000 -1981.8657428 19 2 -0.010000 -1981.8657459 19 2 0.010000 -1981.8657441 19 3 -0.010000 -1981.8657522 19 3 0.010000 -1981.8657510 20 1 -0.010000 -1981.8657478 20 1 0.010000 -1981.8657426 20 2 -0.010000 -1981.8657439 20 2 0.010000 -1981.8657440 20 3 -0.010000 -1981.8657537 20 3 0.010000 -1981.8657565 21 1 -0.010000 -1981.8657416 21 1 0.010000 -1981.8657494 21 2 -0.010000 -1981.8657460 21 2 0.010000 -1981.8657517 21 3 -0.010000 -1981.8657477 21 3 0.010000 -1981.8657465 22 1 -0.010000 -1981.8657459 22 1 0.010000 -1981.8657397 22 2 -0.010000 -1981.8657514 22 2 0.010000 -1981.8657497 22 3 -0.010000 -1981.8657420 22 3 0.010000 -1981.8657513 23 1 -0.010000 -1981.8657449 23 1 0.010000 -1981.8657433 23 2 -0.010000 -1981.8657487 23 2 0.010000 -1981.8657447 23 3 -0.010000 -1981.8657450 23 3 0.010000 -1981.8657474 24 1 -0.010000 -1981.8657499 24 1 0.010000 -1981.8657404 24 2 -0.010000 -1981.8657466 24 2 0.010000 -1981.8657474 24 3 -0.010000 -1981.8657445 24 3 0.010000 -1981.8657451 25 1 -0.010000 -1981.8657398 25 1 0.010000 -1981.8657435 25 2 -0.010000 -1981.8657487 25 2 0.010000 -1981.8657554 25 3 -0.010000 -1981.8657547 25 3 0.010000 -1981.8657422 26 1 -0.010000 -1981.8657625 26 1 0.010000 -1981.8657632 26 2 -0.010000 -1981.8657708 26 2 0.010000 -1981.8657689 26 3 -0.010000 -1981.8657628 26 3 0.010000 -1981.8657642 27 1 -0.010000 -1981.8657717 27 1 0.010000 -1981.8657690 27 2 -0.010000 -1981.8657606 27 2 0.010000 -1981.8657587 27 3 -0.010000 -1981.8657631 27 3 0.010000 -1981.8657660 28 1 -0.010000 -1981.8657622 28 1 0.010000 -1981.8657630 28 2 -0.010000 -1981.8657614 28 2 0.010000 -1981.8657633 28 3 -0.010000 -1981.8657702 28 3 0.010000 -1981.8657704 29 1 -0.010000 -1981.8657697 29 1 0.010000 -1981.8657711 29 2 -0.010000 -1981.8657602 29 2 0.010000 -1981.8657601 29 3 -0.010000 -1981.8657657 29 3 0.010000 -1981.8657656 30 1 -0.010000 -1981.8657634 30 1 0.010000 -1981.8657625 30 2 -0.010000 -1981.8657637 30 2 0.010000 -1981.8657622 30 3 -0.010000 -1981.8657702 30 3 0.010000 -1981.8657704 31 1 -0.010000 -1981.8657611 31 1 0.010000 -1981.8657634 31 2 -0.010000 -1981.8657681 31 2 0.010000 -1981.8657687 31 3 -0.010000 -1981.8657623 31 3 0.010000 -1981.8657640 32 1 -0.010000 -1981.8657605 32 1 0.010000 -1981.8657633 32 2 -0.010000 -1981.8657662 32 2 0.010000 -1981.8657646 32 3 -0.010000 -1981.8657706 32 3 0.010000 -1981.8657714 33 1 -0.010000 -1981.8657695 33 1 0.010000 -1981.8657701 33 2 -0.010000 -1981.8657600 33 2 0.010000 -1981.8657554 33 3 -0.010000 -1981.8657682 33 3 0.010000 -1981.8657657 34 1 -0.010000 -1981.8657623 34 1 0.010000 -1981.8657630 34 2 -0.010000 -1981.8657695 34 2 0.010000 -1981.8657675 34 3 -0.010000 -1981.8657633 34 3 0.010000 -1981.8657636 35 1 -0.010000 -1981.8657605 35 1 0.010000 -1981.8657605 35 2 -0.010000 -1981.8657657 35 2 0.010000 -1981.8657632 35 3 -0.010000 -1981.8657693 35 3 0.010000 -1981.8657705 36 1 -0.010000 -1981.8657678 36 1 0.010000 -1981.8657718 36 2 -0.010000 -1981.8657630 36 2 0.010000 -1981.8657637 36 3 -0.010000 -1981.8657605 36 3 0.010000 -1981.8657625 37 1 -0.010000 -1981.8657619 37 1 0.010000 -1981.8657628 37 2 -0.010000 -1981.8657700 37 2 0.010000 -1981.8657700 37 3 -0.010000 -1981.8657618 37 3 0.010000 -1981.8657636 38 1 -0.010000 -1981.8657620 38 1 0.010000 -1981.8657584 38 2 -0.010000 -1981.8657640 38 2 0.010000 -1981.8657657 38 3 -0.010000 -1981.8657711 38 3 0.010000 -1981.8657695 39 1 -0.010000 -1981.8657715 39 1 0.010000 -1981.8657682 39 2 -0.010000 -1981.8657635 39 2 0.010000 -1981.8657625 39 3 -0.010000 -1981.8657627 39 3 0.010000 -1981.8657623 40 1 -0.010000 -1981.8657619 40 1 0.010000 -1981.8657624 40 2 -0.010000 -1981.8657694 40 2 0.010000 -1981.8657701 40 3 -0.010000 -1981.8657622 40 3 0.010000 -1981.8657620 41 1 -0.010000 -1981.8657442 41 1 0.010000 -1981.8657496 41 2 -0.010000 -1981.8657431 41 2 0.010000 -1981.8657440 41 3 -0.010000 -1981.8657453 41 3 0.010000 -1981.8657564 42 1 -0.010000 -1981.8657713 42 1 0.010000 -1981.8657564 42 2 -0.010000 -1981.8657439 42 2 0.010000 -1981.8657627 42 3 -0.010000 -1981.8657587 42 3 0.010000 -1981.8657436 43 1 -0.010000 -1981.8657406 43 1 0.010000 -1981.8657318 43 2 -0.010000 -1981.8657479 43 2 0.010000 -1981.8657456 43 3 -0.010000 -1981.8657462 43 3 0.010000 -1981.8657291 44 1 -0.010000 -1981.8657345 44 1 0.010000 -1981.8657510 44 2 -0.010000 -1981.8657613 44 2 0.010000 -1981.8657668 44 3 -0.010000 -1981.8657393 44 3 0.010000 -1981.8657634 45 1 -0.010000 -1981.8657492 45 1 0.010000 -1981.8657252 45 2 -0.010000 -1981.8657623 45 2 0.010000 -1981.8657610 45 3 -0.010000 -1981.8657386 45 3 0.010000 -1981.8657492 46 1 -0.010000 -1981.8657469 46 1 0.010000 -1981.8657348 46 2 -0.010000 -1981.8657702 46 2 0.010000 -1981.8657530 46 3 -0.010000 -1981.8657658 46 3 0.010000 -1981.8657148 47 1 -0.010000 -1981.8657424 47 1 0.010000 -1981.8657409 47 2 -0.010000 -1981.8657621 47 2 0.010000 -1981.8657593 47 3 -0.010000 -1981.8657390 47 3 0.010000 -1981.8657500 48 1 -0.010000 -1981.8657372 48 1 0.010000 -1981.8657381 48 2 -0.010000 -1981.8657641 48 2 0.010000 -1981.8657592 48 3 -0.010000 -1981.8657420 48 3 0.010000 -1981.8657461 49 1 -0.010000 -1981.8657420 49 1 0.010000 -1981.8657400 49 2 -0.010000 -1981.8657606 49 2 0.010000 -1981.8657616 49 3 -0.010000 -1981.8657455 49 3 0.010000 -1981.8657351 50 1 -0.010000 -1981.8657456 50 1 0.010000 -1981.8657435 50 2 -0.010000 -1981.8657435 50 2 0.010000 -1981.8657513 50 3 -0.010000 -1981.8657483 50 3 0.010000 -1981.8657437 51 1 -0.010000 -1981.8657701 51 1 0.010000 -1981.8657675 51 2 -0.010000 -1981.8657563 51 2 0.010000 -1981.8657620 51 3 -0.010000 -1981.8657552 51 3 0.010000 -1981.8657527 52 1 -0.010000 -1981.8657441 52 1 0.010000 -1981.8657488 52 2 -0.010000 -1981.8657704 52 2 0.010000 -1981.8657669 52 3 -0.010000 -1981.8657670 52 3 0.010000 -1981.8657663 53 1 -0.010000 -1981.8657640 53 1 0.010000 -1981.8657632 53 2 -0.010000 -1981.8657616 53 2 0.010000 -1981.8657659 53 3 -0.010000 -1981.8657725 53 3 0.010000 -1981.8657706 54 1 -0.010000 -1981.8657738 54 1 0.010000 -1981.8657641 54 2 -0.010000 -1981.8657647 54 2 0.010000 -1981.8657570 54 3 -0.010000 -1981.8657665 54 3 0.010000 -1981.8657637 55 1 -0.010000 -1981.8657619 55 1 0.010000 -1981.8657569 55 2 -0.010000 -1981.8657708 55 2 0.010000 -1981.8657622 55 3 -0.010000 -1981.8657669 55 3 0.010000 -1981.8657677 56 1 -0.010000 -1981.8657539 56 1 0.010000 -1981.8657558 56 2 -0.010000 -1981.8657677 56 2 0.010000 -1981.8657733 56 3 -0.010000 -1981.8657701 56 3 0.010000 -1981.8657698 57 1 -0.010000 -1981.8657598 57 1 0.010000 -1981.8657721 57 2 -0.010000 -1981.8657650 57 2 0.010000 -1981.8657757 57 3 -0.010000 -1981.8657465 57 3 0.010000 -1981.8657713 58 1 -0.010000 -1981.8657538 58 1 0.010000 -1981.8657550 58 2 -0.010000 -1981.8657696 58 2 0.010000 -1981.8657711 58 3 -0.010000 -1981.8657717 58 3 0.010000 -1981.8657681 59 1 -0.010000 -1981.8657649 59 1 0.010000 -1981.8657664 59 2 -0.010000 -1981.8657686 59 2 0.010000 -1981.8657712 59 3 -0.010000 -1981.8657595 59 3 0.010000 -1981.8657569 60 1 -0.010000 -1981.8657586 60 1 0.010000 -1981.8657581 60 2 -0.010000 -1981.8657651 60 2 0.010000 -1981.8657686 60 3 -0.010000 -1981.8657694 60 3 0.010000 -1981.8657685 61 1 -0.010000 -1981.8657699 61 1 0.010000 -1981.8657692 61 2 -0.010000 -1981.8657552 61 2 0.010000 -1981.8657594 61 3 -0.010000 -1981.8657700 61 3 0.010000 -1981.8657697 62 1 -0.010000 -1981.8657661 62 1 0.010000 -1981.8657653 62 2 -0.010000 -1981.8657704 62 2 0.010000 -1981.8657704 62 3 -0.010000 -1981.8657614 62 3 0.010000 -1981.8657592 ========================================= Done calculating TDDFT forces Excitation energy: 0.019765 Ha Ground state dissociation energy: -11.871670 Ha Total energy for optimization: -1981.865771 Ha df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df C -8.625375 -3.469488 -8.020482 -0.000112 -0.000019 -0.000062 df C -6.764587 -5.309423 -7.664856 -0.000388 -0.000204 0.000487 df C -4.866901 -4.947715 -5.863870 -0.000459 -0.000037 -0.000131 df C -4.817172 -2.749302 -4.385340 0.000206 -0.000401 -0.000517 df C -6.725483 -0.937387 -4.718999 -0.000127 -0.000039 0.000468 df C -8.603266 -1.283309 -6.538756 0.000474 0.000294 -0.000248 df C -2.775901 -2.270317 -2.484700 -0.000326 -0.000022 -0.001703 df C -2.789252 -3.848424 -0.365365 -0.002395 -0.004544 0.001391 df O -3.939861 -5.695453 0.393463 0.001604 0.001462 -0.001309 df N -1.043542 -0.382355 -2.573760 -0.000184 0.000497 0.000044 df O -0.728299 -2.807218 1.753205 0.000203 0.000911 -0.000316 df N 1.391167 -4.048494 1.519158 -0.000317 0.001486 0.001172 df C 3.401455 -3.196129 2.810699 0.000253 -0.000138 -0.000444 df C 3.546092 -0.725983 4.070875 0.000265 0.000106 0.000268 df C 5.579909 -4.874611 2.739992 0.000138 -0.000597 0.000315 df C 5.635798 0.844246 3.551747 0.000016 -0.000073 0.000120 df C 5.875121 3.178724 4.742887 -0.000344 0.000239 -0.000094 df C 4.063670 3.945129 6.506526 -0.000187 0.000032 -0.000279 df C 1.986023 2.393243 7.036379 0.000199 0.000092 0.000061 df C 1.692772 0.089818 5.797590 0.000256 -0.000002 -0.000142 df C 7.495809 -4.633408 4.593356 -0.000389 -0.000282 0.000061 df C 9.595825 -6.204050 4.548521 0.000308 0.000083 -0.000466 df C 9.824224 -8.053546 2.669129 0.000083 0.000196 -0.000120 df C 7.927087 -8.340891 0.843144 0.000478 -0.000042 -0.000032 df C 5.819433 -6.781718 0.871375 -0.000183 -0.000334 0.000626 df H -10.093243 -3.738634 -9.440397 -0.000036 0.000091 -0.000067 df H -6.771773 -7.019769 -8.812911 0.000139 0.000093 -0.000144 df H -3.398501 -6.372530 -5.617615 -0.000040 -0.000094 -0.000009 df H -6.727117 0.752722 -3.543027 -0.000071 0.000003 0.000002 df H -10.062041 0.150313 -6.785248 0.000048 0.000073 -0.000014 df H 7.035847 0.243146 2.165331 -0.000115 -0.000029 -0.000083 df H 7.476722 4.394700 4.303295 -0.000144 0.000080 -0.000040 df H 4.264488 5.758266 7.464092 -0.000031 0.000231 0.000125 df H 0.579963 2.992859 8.417563 -0.000036 0.000102 -0.000012 df H 0.070855 -1.102941 6.209309 -0.000000 0.000129 -0.000058 df H 7.287292 -3.244188 6.094610 -0.000198 -0.000034 -0.000100 df H 11.049534 -6.014897 5.992096 -0.000045 0.000002 -0.000086 df H 11.477548 -9.278926 2.629503 0.000181 -0.000083 0.000077 df H 8.120180 -9.770810 -0.624221 0.000162 0.000053 0.000018 df H 4.376248 -6.943489 -0.582803 -0.000025 -0.000032 0.000011 df C -0.513203 0.174491 -7.187716 -0.000270 -0.000047 -0.000555 df N -1.202533 1.224569 -4.681127 0.000746 -0.000941 0.000755 df S 0.451266 3.909742 -3.962995 0.000436 0.000114 0.000859 df C -1.269013 5.070966 -1.321936 -0.000823 -0.000275 -0.001206 df C 0.054513 5.651917 0.882219 0.001200 0.000064 -0.000530 df C -1.245752 6.725291 2.913302 0.000601 0.000858 0.002552 df C -3.850999 7.186806 2.790264 0.000071 0.000140 -0.000550 df C -5.136664 6.580488 0.542833 -0.000044 0.000247 -0.000206 df C -3.865644 5.545042 -1.515415 0.000099 -0.000051 0.000518 df C -5.245770 8.280230 5.010361 0.000109 -0.000394 0.000231 df O 0.060520 5.593965 -6.131646 0.000133 -0.000287 0.000124 df O 3.060010 3.432127 -3.166418 -0.000235 0.000174 0.000034 df H 1.062287 -1.167093 -7.016156 0.000041 -0.000215 0.000092 df H 0.033993 1.734560 -8.432319 0.000483 0.000381 0.000140 df H -2.163966 -0.773536 -7.995908 0.000249 0.000428 -0.000038 df H 2.063558 5.236696 1.015266 -0.000097 -0.000282 0.000018 df H -0.217779 7.164848 4.639537 -0.000618 -0.000537 -0.001238 df H -7.168227 6.906762 0.417725 -0.000062 -0.000075 0.000178 df H -4.878579 5.092864 -3.249883 -0.000077 -0.000131 0.000127 df H -7.030863 7.271113 5.337024 0.000027 -0.000173 0.000046 df H -5.729785 10.273308 4.671263 0.000037 -0.000208 0.000015 df H -4.108119 8.187083 6.740226 0.000042 0.000001 0.000110 Cartesian Hessian Update Hessian Updated using BFGS Update ** GEOMETRY OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 20 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 C -4.564352 -1.835974 -4.244256 2 C -3.579665 -2.809625 -4.056067 3 C -2.575453 -2.618218 -3.103026 4 C -2.549138 -1.454868 -2.320622 5 C -3.558972 -0.496044 -2.497187 6 C -4.552652 -0.679098 -3.460161 7 C -1.468944 -1.201400 -1.314847 8 C -1.476009 -2.036498 -0.193343 9 O -2.084885 -3.013904 0.208212 10 N -0.552219 -0.202333 -1.361975 11 O -0.385399 -1.485516 0.927756 12 N 0.736174 -2.142371 0.803904 13 C 1.799972 -1.691318 1.487358 14 C 1.876511 -0.384174 2.154214 15 C 2.952761 -2.579533 1.449941 16 C 2.982336 0.446756 1.879504 17 C 3.108980 1.682108 2.509828 18 C 2.150401 2.087673 3.443105 19 C 1.050958 1.266449 3.723491 20 C 0.895777 0.047530 3.067953 21 C 3.966612 -2.451894 2.430699 22 C 5.077892 -3.283042 2.406974 23 C 5.198755 -4.261753 1.412442 24 C 4.194834 -4.413810 0.446173 25 C 3.079511 -3.588731 0.461112 26 H -5.341114 -1.978400 -4.995643 27 H -3.583468 -3.714702 -4.663592 28 H -1.798409 -3.372197 -2.972714 29 H -3.559837 0.398323 -1.874889 30 H -5.324603 0.079542 -3.590599 31 H 3.723210 0.128667 1.145844 32 H 3.956511 2.325575 2.277206 33 H 2.256670 3.047143 3.949827 34 H 0.306903 1.583753 4.454383 35 H 0.037495 -0.583651 3.285825 36 H 3.856269 -1.716750 3.225129 37 H 5.847162 -3.182946 3.170881 38 H 6.073657 -4.910196 1.391473 39 H 4.297014 -5.170490 -0.330323 40 H 2.315811 -3.674336 -0.308406 41 C -0.271575 0.092337 -3.803575 42 N -0.636353 0.648014 -2.477145 43 S 0.238800 2.068946 -2.097127 44 C -0.671533 2.683439 -0.699538 45 C 0.028847 2.990866 0.466850 46 C -0.659223 3.558871 1.541653 47 C -2.037861 3.803094 1.476544 48 C -2.718206 3.482244 0.287255 49 C -2.045611 2.934310 -0.801923 50 C -2.775942 4.381709 2.651369 51 O 0.032026 2.960199 -3.244727 52 O 1.619288 1.816204 -1.675596 53 H 0.562138 -0.617599 -3.712790 54 H 0.017988 0.917890 -4.462191 55 H -1.145121 -0.409338 -4.231252 56 H 1.091988 2.771140 0.537255 57 H -0.115244 3.791474 2.455137 58 H -3.793262 3.654901 0.221051 59 H -2.581633 2.695027 -1.719764 60 H -3.720572 3.847707 2.824231 61 H -3.032072 5.436401 2.471926 62 H -2.173923 4.332418 3.566774 ---------------------------------------------------------------------- Energy is -11.851904140 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 20 -1981.8657709 -0.0000339 0.004544 0.003184 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ cubic simple grid used for COSMO Total Energy Binding E Cnvgnce Time Iter Ef -1981.885330Ha -11.8714630Ha 7.66E-03 10148.5m 1 Ef -1981.885161Ha -11.8712944Ha 6.18E-03 10148.6m 2 Ef -1981.885643Ha -11.8717761Ha 1.65E-03 10148.8m 3 Ef -1981.885372Ha -11.8715056Ha 9.71E-04 10148.9m 4 Ef -1981.885350Ha -11.8714830Ha 4.65E-04 10149.0m 5 Ef -1981.885345Ha -11.8714781Ha 2.05E-04 10149.2m 6 Ef -1981.885347Ha -11.8714805Ha 2.54E-05 10149.3m 7 Ef -1981.885348Ha -11.8714808Ha 1.48E-05 10149.4m 8 Ef -1981.885347Ha -11.8714803Ha 4.70E-06 10149.5m 9 Message: SCF converged Smearing energy -kTS_e= -0.000003Ha Energy of Highest Occupied Molecular Orbital: -0.18034Ha -4.907eV Energy of Lowest Unoccupied Molecular Orbital: -0.16112Ha -4.384eV HOMO is orbital number 134 LUMO is orbital number 135 state eigenvalue occupation (au) (ev) 1 + 1 a -88.237808 -2401.074 2.000 2 + 2 a -18.803516 -511.670 2.000 3 + 3 a -18.799630 -511.564 2.000 4 + 4 a -18.767292 -510.684 2.000 5 + 5 a -18.765924 -510.647 2.000 6 + 6 a -14.081475 -383.177 2.000 7 + 7 a -14.073422 -382.957 2.000 8 + 8 a -14.028049 -381.723 2.000 9 + 9 a -10.039342 -273.185 2.000 10 + 10 a -9.976877 -271.485 2.000 11 + 11 a -9.925728 -270.093 2.000 12 + 12 a -9.924297 -270.054 2.000 13 + 13 a -9.918182 -269.888 2.000 14 + 14 a -9.915058 -269.803 2.000 15 + 15 a -9.907658 -269.601 2.000 16 + 16 a -9.906556 -269.571 2.000 17 + 17 a -9.902751 -269.468 2.000 18 + 18 a -9.902217 -269.453 2.000 19 + 19 a -9.902094 -269.450 2.000 20 + 20 a -9.896535 -269.299 2.000 21 + 21 a -9.895950 -269.283 2.000 22 + 22 a -9.895744 -269.277 2.000 23 + 23 a -9.895523 -269.271 2.000 24 + 24 a -9.894109 -269.233 2.000 25 + 25 a -9.894079 -269.232 2.000 26 + 26 a -9.893263 -269.210 2.000 27 + 27 a -9.884772 -268.978 2.000 28 + 28 a -9.883795 -268.952 2.000 29 + 29 a -9.883431 -268.942 2.000 30 + 30 a -9.882782 -268.924 2.000 31 + 31 a -9.882565 -268.918 2.000 32 + 32 a -9.881526 -268.890 2.000 33 + 33 a -9.881310 -268.884 2.000 34 + 34 a -9.881069 -268.878 2.000 35 + 35 a -9.880561 -268.864 2.000 36 + 36 a -9.879986 -268.848 2.000 37 + 37 a -9.876628 -268.757 2.000 38 + 38 a -7.840615 -213.354 2.000 39 + 39 a -5.861456 -159.498 2.000 40 + 40 a -5.860138 -159.463 2.000 41 + 41 a -5.858947 -159.430 2.000 42 + 42 a -1.043475 -28.394 2.000 43 + 43 a -1.030610 -28.044 2.000 44 + 44 a -0.992288 -27.002 2.000 45 + 45 a -0.956798 -26.036 2.000 46 + 46 a -0.933427 -25.400 2.000 47 + 47 a -0.824500 -22.436 2.000 48 + 48 a -0.802878 -21.847 2.000 49 + 49 a -0.800181 -21.774 2.000 50 + 50 a -0.790451 -21.509 2.000 51 + 51 a -0.775979 -21.115 2.000 52 + 52 a -0.753303 -20.498 2.000 53 + 53 a -0.730739 -19.884 2.000 54 + 54 a -0.715723 -19.476 2.000 55 + 55 a -0.692647 -18.848 2.000 56 + 56 a -0.690184 -18.781 2.000 57 + 57 a -0.687985 -18.721 2.000 58 + 58 a -0.678648 -18.467 2.000 59 + 59 a -0.677246 -18.429 2.000 60 + 60 a -0.674501 -18.354 2.000 61 + 61 a -0.671243 -18.265 2.000 62 + 62 a -0.661925 -18.012 2.000 63 + 63 a -0.630465 -17.156 2.000 64 + 64 a -0.585922 -15.944 2.000 65 + 65 a -0.576155 -15.678 2.000 66 + 66 a -0.567795 -15.451 2.000 67 + 67 a -0.566373 -15.412 2.000 68 + 68 a -0.560862 -15.262 2.000 69 + 69 a -0.549987 -14.966 2.000 70 + 70 a -0.545797 -14.852 2.000 71 + 71 a -0.537006 -14.613 2.000 72 + 72 a -0.535544 -14.573 2.000 73 + 73 a -0.513857 -13.983 2.000 74 + 74 a -0.511254 -13.912 2.000 75 + 75 a -0.497374 -13.534 2.000 76 + 76 a -0.484536 -13.185 2.000 77 + 77 a -0.478156 -13.011 2.000 78 + 78 a -0.472169 -12.848 2.000 79 + 79 a -0.465541 -12.668 2.000 80 + 80 a -0.453920 -12.352 2.000 81 + 81 a -0.446510 -12.150 2.000 82 + 82 a -0.437437 -11.903 2.000 83 + 83 a -0.434103 -11.813 2.000 84 + 84 a -0.430927 -11.726 2.000 85 + 85 a -0.428360 -11.656 2.000 86 + 86 a -0.423024 -11.511 2.000 87 + 87 a -0.418522 -11.389 2.000 88 + 88 a -0.413612 -11.255 2.000 89 + 89 a -0.409068 -11.131 2.000 90 + 90 a -0.405585 -11.037 2.000 91 + 91 a -0.401473 -10.925 2.000 92 + 92 a -0.398906 -10.855 2.000 93 + 93 a -0.397624 -10.820 2.000 94 + 94 a -0.391547 -10.655 2.000 95 + 95 a -0.389079 -10.587 2.000 96 + 96 a -0.383754 -10.442 2.000 97 + 97 a -0.383353 -10.432 2.000 98 + 98 a -0.380535 -10.355 2.000 99 + 99 a -0.378751 -10.306 2.000 100 + 100 a -0.377152 -10.263 2.000 101 + 101 a -0.372609 -10.139 2.000 102 + 102 a -0.370919 -10.093 2.000 103 + 103 a -0.364695 -9.924 2.000 104 + 104 a -0.353030 -9.606 2.000 105 + 105 a -0.345384 -9.398 2.000 106 + 106 a -0.344468 -9.373 2.000 107 + 107 a -0.340048 -9.253 2.000 108 + 108 a -0.333095 -9.064 2.000 109 + 109 a -0.330483 -8.993 2.000 110 + 110 a -0.329849 -8.976 2.000 111 + 111 a -0.327312 -8.907 2.000 112 + 112 a -0.321309 -8.743 2.000 113 + 113 a -0.316639 -8.616 2.000 114 + 114 a -0.316333 -8.608 2.000 115 + 115 a -0.310629 -8.453 2.000 116 + 116 a -0.308333 -8.390 2.000 117 + 117 a -0.304734 -8.292 2.000 118 + 118 a -0.301406 -8.202 2.000 119 + 119 a -0.298442 -8.121 2.000 120 + 120 a -0.297604 -8.098 2.000 121 + 121 a -0.291736 -7.939 2.000 122 + 122 a -0.285852 -7.778 2.000 123 + 123 a -0.278473 -7.578 2.000 124 + 124 a -0.259728 -7.068 2.000 125 + 125 a -0.248952 -6.774 2.000 126 + 126 a -0.245325 -6.676 2.000 127 + 127 a -0.244397 -6.650 2.000 128 + 128 a -0.242021 -6.586 2.000 129 + 129 a -0.234545 -6.382 2.000 130 + 130 a -0.232223 -6.319 2.000 131 + 131 a -0.230048 -6.260 2.000 132 + 132 a -0.227467 -6.190 2.000 133 + 133 a -0.212437 -5.781 2.000 134 + 134 a -0.180337 -4.907 2.000 135 + 135 a -0.161118 -4.384 0.000 136 + 136 a -0.078190 -2.128 0.000 137 + 137 a -0.075215 -2.047 0.000 138 + 138 a -0.063565 -1.730 0.000 139 + 139 a -0.055328 -1.506 0.000 140 + 140 a -0.053905 -1.467 0.000 141 + 141 a -0.046659 -1.270 0.000 142 + 142 a -0.042935 -1.168 0.000 143 + 143 a -0.030795 -0.838 0.000 144 + 144 a -0.017268 -0.470 0.000 145 + 145 a 0.005068 0.138 0.000 Orbital occupation is: 134 a ( 2) Total number electrons: 268.0 Optical excitations Iteration: 1, roots left: 2, convergence: 2.00E+00 at root: 1, time: 10149.6m Iteration: 2, roots left: 2, convergence: 1.61E-04 at root: 2, time: 10149.7m Iteration: 3, roots left: 1, convergence: 1.64E-05 at root: 2, time: 10149.7m Iteration: 4, roots left: 0, convergence: 4.97E-06 at root: 2, time: 10149.8m TDDFT excitations singlet_alda Summary of 2 lowest TDDFT excitations: singlet_alda From To TD-ex[eV] KS-ex[eV] TD-ex[nm] KS-ex[nm] [Ha] f_osc 134 -> 135 0.53 0.52 2332. 2371. 0.019542 0.000075 133 -> 135 1.43 1.40 865. 888. 0.052644 0.000543 df binding energy -11.8519380Ha -322.50778eV -7437.352kcal/mol Energy components: Sum of atomic energies = -1970.0138667Ha Kinetic = -16.8452512Ha Electrostatic = -2.7903145Ha Exchange-correlation = 4.5439692Ha Spin polarization = 3.2201162Ha TDDFT excitation energy = 0.0195422Ha Total Energy Binding E Time Iter Ef -1981.865805Ha -11.8519380Ha 10149.9m 10 Df binding energy extrapolated to T=0K -11.8519366 Ha -322.50774 eV Diel. energy -0.033151 -0.033151 ============================================================================= DMol3/COSMO Results cosmo energy [Hartree atomic units] [eV] [kcal/mol] Total energy = -1981.865805 Total energy + OC corr. = -1981.865805 Dielectric (solvation) energy = -0.033151 -0.902 -20.80 Diel. energy + OC corr. = -0.033151 -0.902 -20.80 Surface area of cavity [au] = 1669.220 Total Volume of cavity [au] = 3719.314 Surface area of cavity [A**2] = 467.429336 Total Volume of cavity [A**3] = 551.145537 screening charge cosmo = -0.00000 corrected total = -0.00000 ============================================================================= Calculating forces for TDDFT excitation with energy 0.019542 Ha Using finite displacements Atom Coordinate Displ. (a0) Energy (Ha) 1 1 -0.010000 -1981.8657727 1 1 0.010000 -1981.8657748 1 2 -0.010000 -1981.8657754 1 2 0.010000 -1981.8657753 1 3 -0.010000 -1981.8657822 1 3 0.010000 -1981.8657773 2 1 -0.010000 -1981.8657718 2 1 0.010000 -1981.8657796 2 2 -0.010000 -1981.8657705 2 2 0.010000 -1981.8657748 2 3 -0.010000 -1981.8657791 2 3 0.010000 -1981.8657790 3 1 -0.010000 -1981.8657760 3 1 0.010000 -1981.8657824 3 2 -0.010000 -1981.8657754 3 2 0.010000 -1981.8657787 3 3 -0.010000 -1981.8657836 3 3 0.010000 -1981.8657851 4 1 -0.010000 -1981.8657827 4 1 0.010000 -1981.8657804 4 2 -0.010000 -1981.8657753 4 2 0.010000 -1981.8657789 4 3 -0.010000 -1981.8657805 4 3 0.010000 -1981.8657882 5 1 -0.010000 -1981.8657810 5 1 0.010000 -1981.8657815 5 2 -0.010000 -1981.8657750 5 2 0.010000 -1981.8657770 5 3 -0.010000 -1981.8657832 5 3 0.010000 -1981.8657814 6 1 -0.010000 -1981.8657826 6 1 0.010000 -1981.8657760 6 2 -0.010000 -1981.8657782 6 2 0.010000 -1981.8657745 6 3 -0.010000 -1981.8657822 6 3 0.010000 -1981.8657854 7 1 -0.010000 -1981.8657774 7 1 0.010000 -1981.8657892 7 2 -0.010000 -1981.8657793 7 2 0.010000 -1981.8657907 7 3 -0.010000 -1981.8658207 7 3 0.010000 -1981.8657857 8 1 -0.010000 -1981.8658325 8 1 0.010000 -1981.8657990 8 2 -0.010000 -1981.8657864 8 2 0.010000 -1981.8658047 8 3 -0.010000 -1981.8657729 8 3 0.010000 -1981.8658362 9 1 -0.010000 -1981.8657924 9 1 0.010000 -1981.8657935 9 2 -0.010000 -1981.8657666 9 2 0.010000 -1981.8657926 9 3 -0.010000 -1981.8657964 9 3 0.010000 -1981.8657995 10 1 -0.010000 -1981.8657906 10 1 0.010000 -1981.8658387 10 2 -0.010000 -1981.8657933 10 2 0.010000 -1981.8657830 10 3 -0.010000 -1981.8658413 10 3 0.010000 -1981.8657898 11 1 -0.010000 -1981.8657895 11 1 0.010000 -1981.8657835 11 2 -0.010000 -1981.8658060 11 2 0.010000 -1981.8657884 11 3 -0.010000 -1981.8657986 11 3 0.010000 -1981.8657970 12 1 -0.010000 -1981.8657660 12 1 0.010000 -1981.8657706 12 2 -0.010000 -1981.8657985 12 2 0.010000 -1981.8657808 12 3 -0.010000 -1981.8657971 12 3 0.010000 -1981.8657841 13 1 -0.010000 -1981.8657757 13 1 0.010000 -1981.8657689 13 2 -0.010000 -1981.8657756 13 2 0.010000 -1981.8657798 13 3 -0.010000 -1981.8657895 13 3 0.010000 -1981.8657911 14 1 -0.010000 -1981.8657829 14 1 0.010000 -1981.8657762 14 2 -0.010000 -1981.8657811 14 2 0.010000 -1981.8657796 14 3 -0.010000 -1981.8657896 14 3 0.010000 -1981.8657863 15 1 -0.010000 -1981.8657724 15 1 0.010000 -1981.8657736 15 2 -0.010000 -1981.8657758 15 2 0.010000 -1981.8657790 15 3 -0.010000 -1981.8657821 15 3 0.010000 -1981.8657757 16 1 -0.010000 -1981.8657797 16 1 0.010000 -1981.8657776 16 2 -0.010000 -1981.8657778 16 2 0.010000 -1981.8657760 16 3 -0.010000 -1981.8657854 16 3 0.010000 -1981.8657838 17 1 -0.010000 -1981.8657765 17 1 0.010000 -1981.8657809 17 2 -0.010000 -1981.8657788 17 2 0.010000 -1981.8657745 17 3 -0.010000 -1981.8657867 17 3 0.010000 -1981.8657893 18 1 -0.010000 -1981.8657783 18 1 0.010000 -1981.8657812 18 2 -0.010000 -1981.8657761 18 2 0.010000 -1981.8657731 18 3 -0.010000 -1981.8657837 18 3 0.010000 -1981.8657869 19 1 -0.010000 -1981.8657780 19 1 0.010000 -1981.8657763 19 2 -0.010000 -1981.8657775 19 2 0.010000 -1981.8657772 19 3 -0.010000 -1981.8657841 19 3 0.010000 -1981.8657839 20 1 -0.010000 -1981.8657794 20 1 0.010000 -1981.8657758 20 2 -0.010000 -1981.8657776 20 2 0.010000 -1981.8657765 20 3 -0.010000 -1981.8657872 20 3 0.010000 -1981.8657877 21 1 -0.010000 -1981.8657777 21 1 0.010000 -1981.8657800 21 2 -0.010000 -1981.8657802 21 2 0.010000 -1981.8657849 21 3 -0.010000 -1981.8657806 21 3 0.010000 -1981.8657783 22 1 -0.010000 -1981.8657781 22 1 0.010000 -1981.8657740 22 2 -0.010000 -1981.8657850 22 2 0.010000 -1981.8657836 22 3 -0.010000 -1981.8657766 22 3 0.010000 -1981.8657814 23 1 -0.010000 -1981.8657772 23 1 0.010000 -1981.8657743 23 2 -0.010000 -1981.8657807 23 2 0.010000 -1981.8657775 23 3 -0.010000 -1981.8657772 23 3 0.010000 -1981.8657800 24 1 -0.010000 -1981.8657807 24 1 0.010000 -1981.8657752 24 2 -0.010000 -1981.8657788 24 2 0.010000 -1981.8657799 24 3 -0.010000 -1981.8657768 24 3 0.010000 -1981.8657775 25 1 -0.010000 -1981.8657732 25 1 0.010000 -1981.8657757 25 2 -0.010000 -1981.8657800 25 2 0.010000 -1981.8657888 25 3 -0.010000 -1981.8657844 25 3 0.010000 -1981.8657742 26 1 -0.010000 -1981.8657949 26 1 0.010000 -1981.8657956 26 2 -0.010000 -1981.8658033 26 2 0.010000 -1981.8658012 26 3 -0.010000 -1981.8657952 26 3 0.010000 -1981.8657966 27 1 -0.010000 -1981.8658036 27 1 0.010000 -1981.8658019 27 2 -0.010000 -1981.8657929 27 2 0.010000 -1981.8657912 27 3 -0.010000 -1981.8657959 27 3 0.010000 -1981.8657980 28 1 -0.010000 -1981.8657940 28 1 0.010000 -1981.8657959 28 2 -0.010000 -1981.8657941 28 2 0.010000 -1981.8657952 28 3 -0.010000 -1981.8658022 28 3 0.010000 -1981.8658031 29 1 -0.010000 -1981.8658022 29 1 0.010000 -1981.8658033 29 2 -0.010000 -1981.8657927 29 2 0.010000 -1981.8657923 29 3 -0.010000 -1981.8657986 29 3 0.010000 -1981.8657974 30 1 -0.010000 -1981.8657961 30 1 0.010000 -1981.8657946 30 2 -0.010000 -1981.8657963 30 2 0.010000 -1981.8657943 30 3 -0.010000 -1981.8658023 30 3 0.010000 -1981.8658031 31 1 -0.010000 -1981.8657935 31 1 0.010000 -1981.8657957 31 2 -0.010000 -1981.8658006 31 2 0.010000 -1981.8658010 31 3 -0.010000 -1981.8657950 31 3 0.010000 -1981.8657961 32 1 -0.010000 -1981.8657925 32 1 0.010000 -1981.8657960 32 2 -0.010000 -1981.8657985 32 2 0.010000 -1981.8657971 32 3 -0.010000 -1981.8658029 32 3 0.010000 -1981.8658039 33 1 -0.010000 -1981.8658017 33 1 0.010000 -1981.8658026 33 2 -0.010000 -1981.8657917 33 2 0.010000 -1981.8657885 33 3 -0.010000 -1981.8657999 33 3 0.010000 -1981.8657987 34 1 -0.010000 -1981.8657951 34 1 0.010000 -1981.8657950 34 2 -0.010000 -1981.8658016 34 2 0.010000 -1981.8658001 34 3 -0.010000 -1981.8657954 34 3 0.010000 -1981.8657962 35 1 -0.010000 -1981.8657933 35 1 0.010000 -1981.8657925 35 2 -0.010000 -1981.8657983 35 2 0.010000 -1981.8657953 35 3 -0.010000 -1981.8658015 35 3 0.010000 -1981.8658030 36 1 -0.010000 -1981.8658002 36 1 0.010000 -1981.8658042 36 2 -0.010000 -1981.8657950 36 2 0.010000 -1981.8657964 36 3 -0.010000 -1981.8657928 36 3 0.010000 -1981.8657950 37 1 -0.010000 -1981.8657942 37 1 0.010000 -1981.8657953 37 2 -0.010000 -1981.8658026 37 2 0.010000 -1981.8658022 37 3 -0.010000 -1981.8657937 37 3 0.010000 -1981.8657965 38 1 -0.010000 -1981.8657942 38 1 0.010000 -1981.8657908 38 2 -0.010000 -1981.8657967 38 2 0.010000 -1981.8657977 38 3 -0.010000 -1981.8658034 38 3 0.010000 -1981.8658020 39 1 -0.010000 -1981.8658040 39 1 0.010000 -1981.8658004 39 2 -0.010000 -1981.8657958 39 2 0.010000 -1981.8657950 39 3 -0.010000 -1981.8657949 39 3 0.010000 -1981.8657949 40 1 -0.010000 -1981.8657948 40 1 0.010000 -1981.8657958 40 2 -0.010000 -1981.8658014 40 2 0.010000 -1981.8658026 40 3 -0.010000 -1981.8657955 40 3 0.010000 -1981.8657935 41 1 -0.010000 -1981.8657799 41 1 0.010000 -1981.8657787 41 2 -0.010000 -1981.8657757 41 2 0.010000 -1981.8657761 41 3 -0.010000 -1981.8657825 41 3 0.010000 -1981.8657852 42 1 -0.010000 -1981.8658036 42 1 0.010000 -1981.8657887 42 2 -0.010000 -1981.8657838 42 2 0.010000 -1981.8657874 42 3 -0.010000 -1981.8657857 42 3 0.010000 -1981.8657813 43 1 -0.010000 -1981.8657688 43 1 0.010000 -1981.8657684 43 2 -0.010000 -1981.8657776 43 2 0.010000 -1981.8657806 43 3 -0.010000 -1981.8657746 43 3 0.010000 -1981.8657654 44 1 -0.010000 -1981.8657730 44 1 0.010000 -1981.8658232 44 2 -0.010000 -1981.8658419 44 2 0.010000 -1981.8657991 44 3 -0.010000 -1981.8657776 44 3 0.010000 -1981.8658302 45 1 -0.010000 -1981.8657768 45 1 0.010000 -1981.8658105 45 2 -0.010000 -1981.8657975 45 2 0.010000 -1981.8658388 45 3 -0.010000 -1981.8657799 45 3 0.010000 -1981.8657799 46 1 -0.010000 -1981.8658206 46 1 0.010000 -1981.8657722 46 2 -0.010000 -1981.8658433 46 2 0.010000 -1981.8657913 46 3 -0.010000 -1981.8658311 46 3 0.010000 -1981.8657612 47 1 -0.010000 -1981.8657758 47 1 0.010000 -1981.8657722 47 2 -0.010000 -1981.8657949 47 2 0.010000 -1981.8657996 47 3 -0.010000 -1981.8657737 47 3 0.010000 -1981.8657800 48 1 -0.010000 -1981.8657699 48 1 0.010000 -1981.8657702 48 2 -0.010000 -1981.8657967 48 2 0.010000 -1981.8657919 48 3 -0.010000 -1981.8657763 48 3 0.010000 -1981.8657765 49 1 -0.010000 -1981.8657728 49 1 0.010000 -1981.8657736 49 2 -0.010000 -1981.8657928 49 2 0.010000 -1981.8657944 49 3 -0.010000 -1981.8657747 49 3 0.010000 -1981.8657710 50 1 -0.010000 -1981.8657779 50 1 0.010000 -1981.8657760 50 2 -0.010000 -1981.8657773 50 2 0.010000 -1981.8657822 50 3 -0.010000 -1981.8657795 50 3 0.010000 -1981.8657773 51 1 -0.010000 -1981.8658023 51 1 0.010000 -1981.8658001 51 2 -0.010000 -1981.8657887 51 2 0.010000 -1981.8657943 51 3 -0.010000 -1981.8657878 51 3 0.010000 -1981.8657848 52 1 -0.010000 -1981.8657793 52 1 0.010000 -1981.8657784 52 2 -0.010000 -1981.8658028 52 2 0.010000 -1981.8657992 52 3 -0.010000 -1981.8658012 52 3 0.010000 -1981.8657968 53 1 -0.010000 -1981.8657911 53 1 0.010000 -1981.8657959 53 2 -0.010000 -1981.8657940 53 2 0.010000 -1981.8657983 53 3 -0.010000 -1981.8657988 53 3 0.010000 -1981.8658042 54 1 -0.010000 -1981.8658056 54 1 0.010000 -1981.8657969 54 2 -0.010000 -1981.8657966 54 2 0.010000 -1981.8657898 54 3 -0.010000 -1981.8658009 54 3 0.010000 -1981.8657954 55 1 -0.010000 -1981.8657921 55 1 0.010000 -1981.8657915 55 2 -0.010000 -1981.8658020 55 2 0.010000 -1981.8657956 55 3 -0.010000 -1981.8657979 55 3 0.010000 -1981.8658014 56 1 -0.010000 -1981.8657873 56 1 0.010000 -1981.8657871 56 2 -0.010000 -1981.8657996 56 2 0.010000 -1981.8658062 56 3 -0.010000 -1981.8658022 56 3 0.010000 -1981.8658025 57 1 -0.010000 -1981.8657960 57 1 0.010000 -1981.8658007 57 2 -0.010000 -1981.8657995 57 2 0.010000 -1981.8658059 57 3 -0.010000 -1981.8657857 57 3 0.010000 -1981.8657970 58 1 -0.010000 -1981.8657862 58 1 0.010000 -1981.8657873 58 2 -0.010000 -1981.8658021 58 2 0.010000 -1981.8658034 58 3 -0.010000 -1981.8658030 58 3 0.010000 -1981.8658004 59 1 -0.010000 -1981.8657970 59 1 0.010000 -1981.8657990 59 2 -0.010000 -1981.8658010 59 2 0.010000 -1981.8658035 59 3 -0.010000 -1981.8657921 59 3 0.010000 -1981.8657890 60 1 -0.010000 -1981.8657909 60 1 0.010000 -1981.8657905 60 2 -0.010000 -1981.8657972 60 2 0.010000 -1981.8658013 60 3 -0.010000 -1981.8658018 60 3 0.010000 -1981.8658008 61 1 -0.010000 -1981.8658023 61 1 0.010000 -1981.8658016 61 2 -0.010000 -1981.8657870 61 2 0.010000 -1981.8657923 61 3 -0.010000 -1981.8658027 61 3 0.010000 -1981.8658018 62 1 -0.010000 -1981.8657986 62 1 0.010000 -1981.8657976 62 2 -0.010000 -1981.8658025 62 2 0.010000 -1981.8658030 62 3 -0.010000 -1981.8657939 62 3 0.010000 -1981.8657914 ========================================= Done calculating TDDFT forces Excitation energy: 0.019542 Ha Ground state dissociation energy: -11.871480 Ha Total energy for optimization: -1981.865805 Ha df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df C -8.625281 -3.469611 -8.020381 -0.000105 0.000007 0.000246 df C -6.763607 -5.308913 -7.665665 -0.000389 -0.000214 0.000001 df C -4.866328 -4.947504 -5.863720 -0.000318 -0.000161 -0.000072 df C -4.817389 -2.748967 -4.384662 0.000114 -0.000181 -0.000388 df C -6.725132 -0.937175 -4.719660 -0.000022 -0.000103 0.000085 df C -8.604027 -1.283969 -6.538160 0.000328 0.000189 -0.000160 df C -2.776167 -2.270195 -2.483475 -0.000587 -0.000572 0.001749 df C -2.787020 -3.845240 -0.364998 0.001673 -0.000917 -0.003169 df O -3.941329 -5.696036 0.394658 -0.000055 -0.001300 -0.000159 df N -1.042277 -0.383423 -2.574285 -0.002409 0.000517 0.002573 df O -0.729102 -2.807949 1.752950 0.000300 0.000879 0.000079 df N 1.391414 -4.050749 1.517160 -0.000231 0.000886 0.000649 df C 3.400665 -3.196361 2.811605 0.000340 -0.000212 -0.000080 df C 3.545666 -0.725801 4.070685 0.000335 0.000077 0.000163 df C 5.579982 -4.873591 2.739544 -0.000059 -0.000162 0.000319 df C 5.635871 0.844481 3.551559 0.000109 0.000091 0.000076 df C 5.875617 3.178503 4.743225 -0.000217 0.000215 -0.000133 df C 4.063955 3.944820 6.506963 -0.000143 0.000148 -0.000161 df C 1.985755 2.393138 7.036246 0.000084 0.000013 0.000012 df C 1.692487 0.089760 5.797844 0.000180 0.000055 -0.000022 df C 7.496498 -4.632864 4.593195 -0.000114 -0.000239 0.000117 df C 9.595494 -6.204434 4.549366 0.000203 0.000066 -0.000240 df C 9.824019 -8.053602 2.669305 0.000147 0.000162 -0.000140 df C 7.926457 -8.340982 0.843222 0.000275 -0.000053 -0.000033 df C 5.819791 -6.781039 0.870416 -0.000127 -0.000440 0.000512 df H -10.093146 -3.738743 -9.440294 -0.000032 0.000108 -0.000070 df H -6.772004 -7.019907 -8.812658 0.000082 0.000082 -0.000107 df H -3.398352 -6.372447 -5.617629 -0.000095 -0.000054 -0.000047 df H -6.726981 0.752656 -3.543016 -0.000056 0.000018 0.000062 df H -10.062064 0.150264 -6.785239 0.000077 0.000098 -0.000036 df H 7.036098 0.243197 2.165496 -0.000112 -0.000024 -0.000052 df H 7.476946 4.394585 4.303380 -0.000175 0.000066 -0.000049 df H 4.264531 5.757953 7.463966 -0.000042 0.000155 0.000058 df H 0.580037 2.992621 8.417618 0.000005 0.000072 -0.000040 df H 0.070858 -1.103204 6.209423 0.000041 0.000149 -0.000075 df H 7.287625 -3.244185 6.094783 -0.000198 -0.000068 -0.000112 df H 11.049650 -6.014845 5.992235 -0.000055 0.000022 -0.000138 df H 11.477370 -9.278788 2.629373 0.000170 -0.000052 0.000069 df H 8.120011 -9.770818 -0.624237 0.000180 0.000044 -0.000003 df H 4.376231 -6.943511 -0.582921 -0.000049 -0.000058 0.000100 df C -0.513031 0.174503 -7.186721 0.000064 -0.000019 -0.000136 df N -1.203717 1.226524 -4.682408 0.000747 -0.000179 0.000222 df S 0.451003 3.909460 -3.963778 0.000020 -0.000146 0.000463 df C -1.268004 5.070552 -1.321224 -0.002513 0.002139 -0.002633 df C 0.054397 5.652137 0.882221 -0.001686 -0.002067 0.000000 df C -1.246829 6.723728 2.911981 0.002420 0.002599 0.003498 df C -3.851384 7.186426 2.790617 0.000180 -0.000234 -0.000313 df C -5.136667 6.580063 0.543079 -0.000012 0.000237 -0.000007 df C -3.865282 5.545101 -1.515695 -0.000044 -0.000081 0.000185 df C -5.245834 8.280759 5.010155 0.000098 -0.000244 0.000112 df O 0.060180 5.594445 -6.131733 0.000109 -0.000279 0.000152 df O 3.060176 3.431938 -3.166472 0.000047 0.000176 0.000218 df H 1.062468 -1.166938 -7.016284 -0.000239 -0.000213 -0.000270 df H 0.033240 1.733938 -8.432315 0.000435 0.000344 0.000274 df H -2.164135 -0.774016 -7.995802 0.000030 0.000322 -0.000174 df H 2.063797 5.237124 1.015343 0.000007 -0.000327 -0.000014 df H -0.217666 7.165226 4.639807 -0.000231 -0.000321 -0.000563 df H -7.168136 6.906880 0.417550 -0.000056 -0.000065 0.000129 df H -4.878468 5.093060 -3.249963 -0.000101 -0.000124 0.000156 df H -7.030816 7.271313 5.336980 0.000018 -0.000203 0.000050 df H -5.729896 10.273642 4.671330 0.000035 -0.000262 0.000046 df H -4.108221 8.187013 6.740118 0.000051 -0.000026 0.000127 Cartesian Hessian Update Hessian Updated using BFGS Update ** GEOMETRY OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 21 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 C -4.564302 -1.836039 -4.244203 2 C -3.579147 -2.809356 -4.056495 3 C -2.575150 -2.618106 -3.102947 4 C -2.549252 -1.454691 -2.320263 5 C -3.558787 -0.495932 -2.497537 6 C -4.553055 -0.679447 -3.459845 7 C -1.469084 -1.201335 -1.314198 8 C -1.474827 -2.034813 -0.193149 9 O -2.085661 -3.014213 0.208844 10 N -0.551549 -0.202898 -1.362253 11 O -0.385824 -1.485903 0.927621 12 N 0.736305 -2.143564 0.802846 13 C 1.799555 -1.691442 1.487837 14 C 1.876286 -0.384078 2.154114 15 C 2.952799 -2.578993 1.449704 16 C 2.982375 0.446880 1.879404 17 C 3.109242 1.681991 2.510007 18 C 2.150552 2.087509 3.443337 19 C 1.050816 1.266394 3.723421 20 C 0.895626 0.047499 3.068087 21 C 3.966976 -2.451606 2.430614 22 C 5.077717 -3.283245 2.407421 23 C 5.198647 -4.261782 1.412536 24 C 4.194501 -4.413858 0.446214 25 C 3.079701 -3.588371 0.460604 26 H -5.341063 -1.978457 -4.995589 27 H -3.583590 -3.714775 -4.663458 28 H -1.798330 -3.372154 -2.972721 29 H -3.559765 0.398289 -1.874883 30 H -5.324615 0.079516 -3.590594 31 H 3.723343 0.128695 1.145931 32 H 3.956629 2.325514 2.277251 33 H 2.256693 3.046977 3.949761 34 H 0.306942 1.583627 4.454411 35 H 0.037496 -0.583790 3.285885 36 H 3.856445 -1.716749 3.225220 37 H 5.847223 -3.182919 3.170954 38 H 6.073563 -4.910123 1.391404 39 H 4.296925 -5.170494 -0.330332 40 H 2.315802 -3.674348 -0.308469 41 C -0.271484 0.092343 -3.803049 42 N -0.636980 0.649048 -2.477824 43 S 0.238660 2.068797 -2.097541 44 C -0.670999 2.683220 -0.699162 45 C 0.028786 2.990982 0.466851 46 C -0.659794 3.558044 1.540954 47 C -2.038065 3.802893 1.476731 48 C -2.718207 3.482019 0.287385 49 C -2.045419 2.934341 -0.802071 50 C -2.775976 4.381989 2.651260 51 O 0.031846 2.960453 -3.244774 52 O 1.619375 1.816103 -1.675625 53 H 0.562234 -0.617517 -3.712858 54 H 0.017590 0.917561 -4.462189 55 H -1.145211 -0.409592 -4.231196 56 H 1.092114 2.771366 0.537296 57 H -0.115184 3.791674 2.455280 58 H -3.793214 3.654963 0.220958 59 H -2.581574 2.695131 -1.719806 60 H -3.720548 3.847813 2.824208 61 H -3.032130 5.436577 2.471962 62 H -2.173977 4.332381 3.566717 ---------------------------------------------------------------------- Energy is -11.851937984 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 21 -1981.8658047 -0.0000338 0.003498 0.032834 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ cubic simple grid used for COSMO Warning: small cosmo segm dist 25 654 348 9.0666 -4.2686 0.9760 0.1162 0.3937 Total Energy Binding E Cnvgnce Time Iter Ef -1981.880360Ha -11.8664933Ha 8.26E-03 10964.0m 1 Ef -1981.882487Ha -11.8686200Ha 6.69E-03 10964.0m 2 Ef -1981.882892Ha -11.8690251Ha 4.37E-03 10964.0m 3 Ef -1981.882751Ha -11.8688847Ha 1.92E-03 10964.1m 4 Ef -1981.882493Ha -11.8686265Ha 6.51E-04 10964.1m 5 Ef -1981.882435Ha -11.8685684Ha 1.70E-04 10964.1m 6 Ef -1981.882423Ha -11.8685563Ha 5.79E-05 10964.2m 7 Ef -1981.882421Ha -11.8685543Ha 3.42E-05 10964.2m 8 Ef -1981.882419Ha -11.8685526Ha 1.03E-05 10964.2m 9 Ef -1981.882419Ha -11.8685523Ha 4.91E-06 10964.3m 10 Message: SCF converged Smearing energy -kTS_e= -0.000005Ha Energy of Highest Occupied Molecular Orbital: -0.18222Ha -4.958eV Energy of Lowest Unoccupied Molecular Orbital: -0.16433Ha -4.472eV HOMO is orbital number 134 LUMO is orbital number 135 state eigenvalue occupation (au) (ev) 1 + 1 a -88.237580 -2401.068 2.000 2 + 2 a -18.803181 -511.661 2.000 3 + 3 a -18.801217 -511.607 2.000 4 + 4 a -18.767197 -510.682 2.000 5 + 5 a -18.765088 -510.624 2.000 6 + 6 a -14.080840 -383.159 2.000 7 + 7 a -14.074142 -382.977 2.000 8 + 8 a -14.031037 -381.804 2.000 9 + 9 a -10.041307 -273.238 2.000 10 + 10 a -9.978021 -271.516 2.000 11 + 11 a -9.925015 -270.074 2.000 12 + 12 a -9.924047 -270.047 2.000 13 + 13 a -9.918688 -269.901 2.000 14 + 14 a -9.918637 -269.900 2.000 15 + 15 a -9.907037 -269.584 2.000 16 + 16 a -9.906933 -269.581 2.000 17 + 17 a -9.902601 -269.464 2.000 18 + 18 a -9.902231 -269.454 2.000 19 + 19 a -9.900936 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-13.030 2.000 78 + 78 a -0.471869 -12.840 2.000 79 + 79 a -0.465453 -12.666 2.000 80 + 80 a -0.453487 -12.340 2.000 81 + 81 a -0.445898 -12.134 2.000 82 + 82 a -0.437339 -11.901 2.000 83 + 83 a -0.434824 -11.832 2.000 84 + 84 a -0.431045 -11.729 2.000 85 + 85 a -0.427649 -11.637 2.000 86 + 86 a -0.422639 -11.501 2.000 87 + 87 a -0.417942 -11.373 2.000 88 + 88 a -0.412767 -11.232 2.000 89 + 89 a -0.409745 -11.150 2.000 90 + 90 a -0.405651 -11.038 2.000 91 + 91 a -0.400000 -10.885 2.000 92 + 92 a -0.399114 -10.860 2.000 93 + 93 a -0.397528 -10.817 2.000 94 + 94 a -0.389543 -10.600 2.000 95 + 95 a -0.388537 -10.573 2.000 96 + 96 a -0.383496 -10.435 2.000 97 + 97 a -0.382693 -10.414 2.000 98 + 98 a -0.380733 -10.360 2.000 99 + 99 a -0.378506 -10.300 2.000 100 + 100 a -0.376050 -10.233 2.000 101 + 101 a -0.373487 -10.163 2.000 102 + 102 a -0.371471 -10.108 2.000 103 + 103 a -0.363805 -9.900 2.000 104 + 104 a -0.351675 -9.570 2.000 105 + 105 a -0.344611 -9.377 2.000 106 + 106 a -0.344245 -9.367 2.000 107 + 107 a -0.340798 -9.274 2.000 108 + 108 a -0.333016 -9.062 2.000 109 + 109 a -0.331031 -9.008 2.000 110 + 110 a -0.330082 -8.982 2.000 111 + 111 a -0.327573 -8.914 2.000 112 + 112 a -0.320887 -8.732 2.000 113 + 113 a -0.317649 -8.644 2.000 114 + 114 a -0.315967 -8.598 2.000 115 + 115 a -0.309116 -8.411 2.000 116 + 116 a -0.307932 -8.379 2.000 117 + 117 a -0.304398 -8.283 2.000 118 + 118 a -0.301550 -8.206 2.000 119 + 119 a -0.297905 -8.106 2.000 120 + 120 a -0.296940 -8.080 2.000 121 + 121 a -0.292016 -7.946 2.000 122 + 122 a -0.284131 -7.732 2.000 123 + 123 a -0.277672 -7.556 2.000 124 + 124 a -0.260655 -7.093 2.000 125 + 125 a -0.249466 -6.788 2.000 126 + 126 a -0.245708 -6.686 2.000 127 + 127 a -0.244367 -6.650 2.000 128 + 128 a -0.242346 -6.595 2.000 129 + 129 a -0.235637 -6.412 2.000 130 + 130 a -0.232884 -6.337 2.000 131 + 131 a -0.230863 -6.282 2.000 132 + 132 a -0.228400 -6.215 2.000 133 + 133 a -0.217796 -5.927 2.000 134 + 134 a -0.182216 -4.958 2.000 135 + 135 a -0.164326 -4.472 0.000 136 + 136 a -0.081429 -2.216 0.000 137 + 137 a -0.075287 -2.049 0.000 138 + 138 a -0.063717 -1.734 0.000 139 + 139 a -0.054491 -1.483 0.000 140 + 140 a -0.054037 -1.470 0.000 141 + 141 a -0.047980 -1.306 0.000 142 + 142 a -0.043449 -1.182 0.000 143 + 143 a -0.031203 -0.849 0.000 144 + 144 a -0.019050 -0.518 0.000 145 + 145 a 0.005286 0.144 0.000 Orbital occupation is: 134 a ( 2) Total number electrons: 268.0 Optical excitations Iteration: 1, roots left: 2, convergence: 2.00E+00 at root: 1, time: 10964.4m Iteration: 2, roots left: 2, convergence: 1.93E-04 at root: 2, time: 10964.4m Iteration: 3, roots left: 1, convergence: 2.06E-05 at root: 2, time: 10964.4m Iteration: 4, roots left: 0, convergence: 6.30E-06 at root: 2, time: 10964.4m TDDFT excitations singlet_alda Summary of 2 lowest TDDFT excitations: singlet_alda From To TD-ex[eV] KS-ex[eV] TD-ex[nm] KS-ex[nm] [Ha] f_osc 134 -> 135 0.50 0.49 2499. 2547. 0.018231 0.000108 133 -> 135 1.49 1.45 830. 852. 0.054890 0.000433 df binding energy -11.8503213Ha -322.46379eV -7436.337kcal/mol Energy components: Sum of atomic energies = -1970.0138667Ha Kinetic = -16.8682241Ha Electrostatic = -2.7548396Ha Exchange-correlation = 4.5343954Ha Spin polarization = 3.2201162Ha TDDFT excitation energy = 0.0182309Ha Total Energy Binding E Time Iter Ef -1981.864188Ha -11.8503213Ha 10964.5m 11 Df binding energy extrapolated to T=0K -11.8503187 Ha -322.46372 eV Diel. energy -0.033465 -0.033465 ============================================================================= DMol3/COSMO Results cosmo energy [Hartree atomic units] [eV] [kcal/mol] Total energy = -1981.864188 Total energy + OC corr. = -1981.864188 Dielectric (solvation) energy = -0.033465 -0.911 -21.00 Diel. energy + OC corr. = -0.033465 -0.911 -21.00 Surface area of cavity [au] = 1672.240 Total Volume of cavity [au] = 3723.871 Surface area of cavity [A**2] = 468.274768 Total Volume of cavity [A**3] = 551.820729 screening charge cosmo = 0.00000 corrected total = 0.00000 ============================================================================= Calculating forces for TDDFT excitation with energy 0.018231 Ha Using finite displacements Atom Coordinate Displ. (a0) Energy (Ha) 1 1 -0.010000 -1981.8641597 1 1 0.010000 -1981.8641637 1 2 -0.010000 -1981.8641605 1 2 0.010000 -1981.8641608 1 3 -0.010000 -1981.8641665 1 3 0.010000 -1981.8641634 2 1 -0.010000 -1981.8641605 2 1 0.010000 -1981.8641661 2 2 -0.010000 -1981.8641583 2 2 0.010000 -1981.8641560 2 3 -0.010000 -1981.8641438 2 3 0.010000 -1981.8641874 3 1 -0.010000 -1981.8641764 3 1 0.010000 -1981.8641473 3 2 -0.010000 -1981.8641441 3 2 0.010000 -1981.8641752 3 3 -0.010000 -1981.8641754 3 3 0.010000 -1981.8641592 4 1 -0.010000 -1981.8641552 4 1 0.010000 -1981.8641728 4 2 -0.010000 -1981.8641775 4 2 0.010000 -1981.8641419 4 3 -0.010000 -1981.8641817 4 3 0.010000 -1981.8641523 5 1 -0.010000 -1981.8641815 5 1 0.010000 -1981.8641459 5 2 -0.010000 -1981.8641541 5 2 0.010000 -1981.8641631 5 3 -0.010000 -1981.8641416 5 3 0.010000 -1981.8641905 6 1 -0.010000 -1981.8641447 6 1 0.010000 -1981.8641790 6 2 -0.010000 -1981.8641478 6 2 0.010000 -1981.8641698 6 3 -0.010000 -1981.8641726 6 3 0.010000 -1981.8641600 7 1 -0.010000 -1981.8641191 7 1 0.010000 -1981.8642003 7 2 -0.010000 -1981.8640969 7 2 0.010000 -1981.8642288 7 3 -0.010000 -1981.8641839 7 3 0.010000 -1981.8641222 8 1 -0.010000 -1981.8642993 8 1 0.010000 -1981.8640510 8 2 -0.010000 -1981.8643877 8 2 0.010000 -1981.8638339 8 3 -0.010000 -1981.8639966 8 3 0.010000 -1981.8642334 9 1 -0.010000 -1981.8640559 9 1 0.010000 -1981.8642965 9 2 -0.010000 -1981.8639520 9 2 0.010000 -1981.8643771 9 3 -0.010000 -1981.8642571 9 3 0.010000 -1981.8641014 10 1 -0.010000 -1981.8642053 10 1 0.010000 -1981.8641264 10 2 -0.010000 -1981.8641392 10 2 0.010000 -1981.8642011 10 3 -0.010000 -1981.8641960 10 3 0.010000 -1981.8641449 11 1 -0.010000 -1981.8641551 11 1 0.010000 -1981.8641863 11 2 -0.010000 -1981.8641995 11 2 0.010000 -1981.8640552 11 3 -0.010000 -1981.8641489 11 3 0.010000 -1981.8641202 12 1 -0.010000 -1981.8641551 12 1 0.010000 -1981.8641573 12 2 -0.010000 -1981.8641006 12 2 0.010000 -1981.8642512 12 3 -0.010000 -1981.8641189 12 3 0.010000 -1981.8642355 13 1 -0.010000 -1981.8641758 13 1 0.010000 -1981.8641438 13 2 -0.010000 -1981.8642013 13 2 0.010000 -1981.8641293 13 3 -0.010000 -1981.8642482 13 3 0.010000 -1981.8640975 14 1 -0.010000 -1981.8641753 14 1 0.010000 -1981.8641498 14 2 -0.010000 -1981.8641693 14 2 0.010000 -1981.8641564 14 3 -0.010000 -1981.8641613 14 3 0.010000 -1981.8641808 15 1 -0.010000 -1981.8641476 15 1 0.010000 -1981.8641786 15 2 -0.010000 -1981.8641793 15 2 0.010000 -1981.8641580 15 3 -0.010000 -1981.8641576 15 3 0.010000 -1981.8641727 16 1 -0.010000 -1981.8641748 16 1 0.010000 -1981.8641477 16 2 -0.010000 -1981.8641805 16 2 0.010000 -1981.8641389 16 3 -0.010000 -1981.8641619 16 3 0.010000 -1981.8641726 17 1 -0.010000 -1981.8641728 17 1 0.010000 -1981.8641460 17 2 -0.010000 -1981.8641564 17 2 0.010000 -1981.8641590 17 3 -0.010000 -1981.8641626 17 3 0.010000 -1981.8641748 18 1 -0.010000 -1981.8641670 18 1 0.010000 -1981.8641579 18 2 -0.010000 -1981.8641734 18 2 0.010000 -1981.8641415 18 3 -0.010000 -1981.8641812 18 3 0.010000 -1981.8641552 19 1 -0.010000 -1981.8641462 19 1 0.010000 -1981.8641745 19 2 -0.010000 -1981.8641504 19 2 0.010000 -1981.8641694 19 3 -0.010000 -1981.8641603 19 3 0.010000 -1981.8641725 20 1 -0.010000 -1981.8641522 20 1 0.010000 -1981.8641697 20 2 -0.010000 -1981.8641562 20 2 0.010000 -1981.8641620 20 3 -0.010000 -1981.8641833 20 3 0.010000 -1981.8641575 21 1 -0.010000 -1981.8641965 21 1 0.010000 -1981.8641250 21 2 -0.010000 -1981.8641617 21 2 0.010000 -1981.8641669 21 3 -0.010000 -1981.8641692 21 3 0.010000 -1981.8641541 22 1 -0.010000 -1981.8641459 22 1 0.010000 -1981.8641704 22 2 -0.010000 -1981.8641732 22 2 0.010000 -1981.8641596 22 3 -0.010000 -1981.8641872 22 3 0.010000 -1981.8641363 23 1 -0.010000 -1981.8641761 23 1 0.010000 -1981.8641377 23 2 -0.010000 -1981.8641586 23 2 0.010000 -1981.8641635 23 3 -0.010000 -1981.8641572 23 3 0.010000 -1981.8641660 24 1 -0.010000 -1981.8641295 24 1 0.010000 -1981.8641883 24 2 -0.010000 -1981.8641567 24 2 0.010000 -1981.8641663 24 3 -0.010000 -1981.8641582 24 3 0.010000 -1981.8641576 25 1 -0.010000 -1981.8641644 25 1 0.010000 -1981.8641500 25 2 -0.010000 -1981.8641522 25 2 0.010000 -1981.8641814 25 3 -0.010000 -1981.8641293 25 3 0.010000 -1981.8641942 26 1 -0.010000 -1981.8641797 26 1 0.010000 -1981.8641759 26 2 -0.010000 -1981.8641891 26 2 0.010000 -1981.8641806 26 3 -0.010000 -1981.8641789 26 3 0.010000 -1981.8641780 27 1 -0.010000 -1981.8641787 27 1 0.010000 -1981.8641906 27 2 -0.010000 -1981.8641713 27 2 0.010000 -1981.8641762 27 3 -0.010000 -1981.8641828 27 3 0.010000 -1981.8641782 28 1 -0.010000 -1981.8641694 28 1 0.010000 -1981.8641856 28 2 -0.010000 -1981.8641812 28 2 0.010000 -1981.8641731 28 3 -0.010000 -1981.8641805 28 3 0.010000 -1981.8641901 29 1 -0.010000 -1981.8641859 29 1 0.010000 -1981.8641848 29 2 -0.010000 -1981.8641756 29 2 0.010000 -1981.8641747 29 3 -0.010000 -1981.8641900 29 3 0.010000 -1981.8641737 30 1 -0.010000 -1981.8641827 30 1 0.010000 -1981.8641734 30 2 -0.010000 -1981.8641822 30 2 0.010000 -1981.8641734 30 3 -0.010000 -1981.8641824 30 3 0.010000 -1981.8641882 31 1 -0.010000 -1981.8641756 31 1 0.010000 -1981.8641784 31 2 -0.010000 -1981.8641840 31 2 0.010000 -1981.8641828 31 3 -0.010000 -1981.8641818 31 3 0.010000 -1981.8641744 32 1 -0.010000 -1981.8641688 32 1 0.010000 -1981.8641808 32 2 -0.010000 -1981.8641769 32 2 0.010000 -1981.8641799 32 3 -0.010000 -1981.8641825 32 3 0.010000 -1981.8641857 33 1 -0.010000 -1981.8641831 33 1 0.010000 -1981.8641865 33 2 -0.010000 -1981.8641649 33 2 0.010000 -1981.8641800 33 3 -0.010000 -1981.8641743 33 3 0.010000 -1981.8641894 34 1 -0.010000 -1981.8641827 34 1 0.010000 -1981.8641726 34 2 -0.010000 -1981.8641806 34 2 0.010000 -1981.8641863 34 3 -0.010000 -1981.8641745 34 3 0.010000 -1981.8641821 35 1 -0.010000 -1981.8641815 35 1 0.010000 -1981.8641693 35 2 -0.010000 -1981.8641840 35 2 0.010000 -1981.8641746 35 3 -0.010000 -1981.8641819 35 3 0.010000 -1981.8641878 36 1 -0.010000 -1981.8641823 36 1 0.010000 -1981.8641872 36 2 -0.010000 -1981.8641733 36 2 0.010000 -1981.8641832 36 3 -0.010000 -1981.8641737 36 3 0.010000 -1981.8641789 37 1 -0.010000 -1981.8641746 37 1 0.010000 -1981.8641796 37 2 -0.010000 -1981.8641875 37 2 0.010000 -1981.8641824 37 3 -0.010000 -1981.8641692 37 3 0.010000 -1981.8641862 38 1 -0.010000 -1981.8641758 38 1 0.010000 -1981.8641742 38 2 -0.010000 -1981.8641824 38 2 0.010000 -1981.8641771 38 3 -0.010000 -1981.8641851 38 3 0.010000 -1981.8641855 39 1 -0.010000 -1981.8641887 39 1 0.010000 -1981.8641809 39 2 -0.010000 -1981.8641775 39 2 0.010000 -1981.8641785 39 3 -0.010000 -1981.8641748 39 3 0.010000 -1981.8641802 40 1 -0.010000 -1981.8641863 40 1 0.010000 -1981.8641691 40 2 -0.010000 -1981.8641848 40 2 0.010000 -1981.8641856 40 3 -0.010000 -1981.8641909 40 3 0.010000 -1981.8641628 41 1 -0.010000 -1981.8642015 41 1 0.010000 -1981.8641186 41 2 -0.010000 -1981.8641643 41 2 0.010000 -1981.8641518 41 3 -0.010000 -1981.8642280 41 3 0.010000 -1981.8640984 42 1 -0.010000 -1981.8641832 42 1 0.010000 -1981.8641734 42 2 -0.010000 -1981.8642514 42 2 0.010000 -1981.8640841 42 3 -0.010000 -1981.8641075 42 3 0.010000 -1981.8642254 43 1 -0.010000 -1981.8641086 43 1 0.010000 -1981.8641985 43 2 -0.010000 -1981.8641332 43 2 0.010000 -1981.8641927 43 3 -0.010000 -1981.8641090 43 3 0.010000 -1981.8641964 44 1 -0.010000 -1981.8642227 44 1 0.010000 -1981.8640026 44 2 -0.010000 -1981.8641711 44 2 0.010000 -1981.8641859 44 3 -0.010000 -1981.8642533 44 3 0.010000 -1981.8640833 45 1 -0.010000 -1981.8641146 45 1 0.010000 -1981.8641883 45 2 -0.010000 -1981.8642300 45 2 0.010000 -1981.8641234 45 3 -0.010000 -1981.8641867 45 3 0.010000 -1981.8641282 46 1 -0.010000 -1981.8640166 46 1 0.010000 -1981.8642056 46 2 -0.010000 -1981.8640072 46 2 0.010000 -1981.8642504 46 3 -0.010000 -1981.8639371 46 3 0.010000 -1981.8643811 47 1 -0.010000 -1981.8641594 47 1 0.010000 -1981.8641620 47 2 -0.010000 -1981.8641190 47 2 0.010000 -1981.8641380 47 3 -0.010000 -1981.8641178 47 3 0.010000 -1981.8641082 48 1 -0.010000 -1981.8641563 48 1 0.010000 -1981.8641492 48 2 -0.010000 -1981.8641796 48 2 0.010000 -1981.8641738 48 3 -0.010000 -1981.8641869 48 3 0.010000 -1981.8641313 49 1 -0.010000 -1981.8641363 49 1 0.010000 -1981.8641762 49 2 -0.010000 -1981.8641854 49 2 0.010000 -1981.8641652 49 3 -0.010000 -1981.8641245 49 3 0.010000 -1981.8641845 50 1 -0.010000 -1981.8641593 50 1 0.010000 -1981.8641601 50 2 -0.010000 -1981.8641793 50 2 0.010000 -1981.8641449 50 3 -0.010000 -1981.8641477 50 3 0.010000 -1981.8641742 51 1 -0.010000 -1981.8641817 51 1 0.010000 -1981.8641899 51 2 -0.010000 -1981.8641705 51 2 0.010000 -1981.8641816 51 3 -0.010000 -1981.8641711 51 3 0.010000 -1981.8641670 52 1 -0.010000 -1981.8641973 52 1 0.010000 -1981.8641319 52 2 -0.010000 -1981.8641857 52 2 0.010000 -1981.8641813 52 3 -0.010000 -1981.8642058 52 3 0.010000 -1981.8641570 53 1 -0.010000 -1981.8641699 53 1 0.010000 -1981.8641817 53 2 -0.010000 -1981.8641767 53 2 0.010000 -1981.8641811 53 3 -0.010000 -1981.8641652 53 3 0.010000 -1981.8642027 54 1 -0.010000 -1981.8641824 54 1 0.010000 -1981.8641854 54 2 -0.010000 -1981.8641742 54 2 0.010000 -1981.8641760 54 3 -0.010000 -1981.8641893 54 3 0.010000 -1981.8641667 55 1 -0.010000 -1981.8641462 55 1 0.010000 -1981.8642033 55 2 -0.010000 -1981.8641705 55 2 0.010000 -1981.8641924 55 3 -0.010000 -1981.8641620 55 3 0.010000 -1981.8642022 56 1 -0.010000 -1981.8641638 56 1 0.010000 -1981.8641754 56 2 -0.010000 -1981.8641778 56 2 0.010000 -1981.8641932 56 3 -0.010000 -1981.8641777 56 3 0.010000 -1981.8641921 57 1 -0.010000 -1981.8642337 57 1 0.010000 -1981.8641286 57 2 -0.010000 -1981.8642140 57 2 0.010000 -1981.8641562 57 3 -0.010000 -1981.8642636 57 3 0.010000 -1981.8640870 58 1 -0.010000 -1981.8641711 58 1 0.010000 -1981.8641675 58 2 -0.010000 -1981.8641851 58 2 0.010000 -1981.8641854 58 3 -0.010000 -1981.8641888 58 3 0.010000 -1981.8641797 59 1 -0.010000 -1981.8641681 59 1 0.010000 -1981.8641929 59 2 -0.010000 -1981.8641831 59 2 0.010000 -1981.8641864 59 3 -0.010000 -1981.8641697 59 3 0.010000 -1981.8641766 60 1 -0.010000 -1981.8641713 60 1 0.010000 -1981.8641753 60 2 -0.010000 -1981.8641754 60 2 0.010000 -1981.8641870 60 3 -0.010000 -1981.8641852 60 3 0.010000 -1981.8641826 61 1 -0.010000 -1981.8641848 61 1 0.010000 -1981.8641843 61 2 -0.010000 -1981.8641621 61 2 0.010000 -1981.8641820 61 3 -0.010000 -1981.8641891 61 3 0.010000 -1981.8641807 62 1 -0.010000 -1981.8641816 62 1 0.010000 -1981.8641798 62 2 -0.010000 -1981.8641819 62 2 0.010000 -1981.8641888 62 3 -0.010000 -1981.8641782 62 3 0.010000 -1981.8641723 ========================================= Done calculating TDDFT forces Excitation energy: 0.018231 Ha Ground state dissociation energy: -11.868552 Ha Total energy for optimization: -1981.864188 Ha df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df C -8.625165 -3.472306 -8.018837 -0.000197 -0.000016 0.000154 df C -6.750811 -5.301259 -7.676070 -0.000278 0.000113 -0.002180 df C -4.859456 -4.944722 -5.861624 0.001452 -0.001555 0.000808 df C -4.819980 -2.745323 -4.376189 -0.000878 0.001780 0.001470 df C -6.720560 -0.934124 -4.727242 0.001777 -0.000450 -0.002447 df C -8.613838 -1.292287 -6.530904 -0.001717 -0.001102 0.000628 df C -2.777546 -2.265989 -2.476370 -0.004060 -0.006598 0.003083 df C -2.767776 -3.812407 -0.349972 0.012414 0.027690 -0.011842 df O -3.955245 -5.696256 0.406194 -0.012029 -0.021255 0.007785 df N -1.022689 -0.395426 -2.583455 0.003946 -0.003094 0.002557 df O -0.739159 -2.816772 1.752007 -0.001561 0.007213 0.001437 df N 1.394231 -4.079210 1.491494 -0.000112 -0.007533 -0.005833 df C 3.391158 -3.198599 2.823957 0.001603 0.003600 0.007537 df C 3.540377 -0.722778 4.068348 0.001272 0.000647 -0.000975 df C 5.580999 -4.861840 2.733959 -0.001546 0.001065 -0.000756 df C 5.636862 0.847692 3.549104 0.001353 0.002078 -0.000532 df C 5.881604 3.175950 4.747379 0.001339 -0.000131 -0.000608 df C 4.067403 3.941035 6.512321 0.000452 0.001596 0.001301 df C 1.982328 2.391869 7.034501 -0.001418 -0.000948 -0.000609 df C 1.688874 0.088790 5.801042 -0.000877 -0.000293 0.001287 df C 7.505544 -4.626056 4.591168 0.003577 -0.000259 0.000756 df C 9.591156 -6.209056 4.559956 -0.001227 0.000681 0.002548 df C 9.821565 -8.053815 2.671326 0.001920 -0.000241 -0.000439 df C 7.918599 -8.342027 0.844263 -0.002937 -0.000482 0.000026 df C 5.823674 -6.772488 0.857770 0.000718 -0.001460 -0.003242 df H -10.092088 -3.739970 -9.438915 0.000190 0.000422 0.000047 df H -6.775079 -7.021659 -8.809345 -0.000593 -0.000244 0.000231 df H -3.396684 -6.371379 -5.617789 -0.000811 0.000406 -0.000477 df H -6.725535 0.751790 -3.542756 0.000056 0.000046 0.000815 df H -10.062532 0.149793 -6.785056 0.000467 0.000439 -0.000291 df H 7.039019 0.243954 2.167589 -0.000139 0.000059 0.000371 df H 7.479475 4.393165 4.304369 -0.000602 -0.000150 -0.000156 df H 4.264967 5.754207 7.462379 -0.000172 -0.000756 -0.000758 df H 0.580913 2.989735 8.418290 0.000506 -0.000289 -0.000377 df H 0.070894 -1.106286 6.210813 0.000609 0.000469 -0.000292 df H 7.291620 -3.244095 6.096790 -0.000244 -0.000494 -0.000256 df H 11.050866 -6.014032 5.993677 -0.000251 0.000253 -0.000849 df H 11.475219 -9.277043 2.627655 0.000077 0.000267 -0.000018 df H 8.117858 -9.770709 -0.624500 0.000388 -0.000050 -0.000270 df H 4.376236 -6.943648 -0.584303 0.000860 -0.000040 0.001402 df C -0.511072 0.175352 -7.173383 0.004148 0.000623 0.006480 df N -1.218493 1.251494 -4.699114 0.000488 0.008367 -0.005898 df S 0.447751 3.905965 -3.973032 -0.004493 -0.002975 -0.004371 df C -1.253108 5.059013 -1.304341 0.011003 -0.000736 0.008501 df C 0.058464 5.658802 0.882798 -0.003689 0.005331 0.002923 df C -1.262833 6.696943 2.888667 -0.009453 -0.012163 -0.022202 df C -3.857300 7.182889 2.794307 -0.000134 -0.000952 0.000480 df C -5.137230 6.575014 0.546337 0.000352 0.000290 0.002782 df C -3.858479 5.546011 -1.518041 -0.001996 0.001012 -0.003003 df C -5.246531 8.287532 5.007761 -0.000042 0.001718 -0.001327 df O 0.055582 5.600418 -6.132857 -0.000409 -0.000555 0.000204 df O 3.062204 3.429647 -3.167152 0.003270 0.000219 0.002442 df H 1.065072 -1.165490 -7.017531 -0.000589 -0.000219 -0.001874 df H 0.023682 1.726501 -8.432223 -0.000150 -0.000094 0.001134 df H -2.166670 -0.779975 -7.994788 -0.002854 -0.001093 -0.002009 df H 2.065988 5.242621 1.016342 -0.000582 -0.000774 -0.000721 df H -0.217428 7.169545 4.641389 0.005257 0.002892 0.008829 df H -7.167064 6.908359 0.415731 0.000176 -0.000017 0.000454 df H -4.878311 5.095383 -3.251518 -0.001238 -0.000168 -0.000344 df H -7.030445 7.273694 5.336519 -0.000203 -0.000579 0.000131 df H -5.731409 10.277685 4.672260 0.000023 -0.000999 0.000416 df H -4.109669 8.186176 6.738847 0.000089 -0.000349 0.000299 Cartesian Hessian Update Hessian Updated using BFGS Update ** GEOMETRY OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 22 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 C -4.564241 -1.837465 -4.243386 2 C -3.572375 -2.805305 -4.062001 3 C -2.571513 -2.616634 -3.101838 4 C -2.550624 -1.452762 -2.315779 5 C -3.556367 -0.494317 -2.501549 6 C -4.558247 -0.683849 -3.456006 7 C -1.469814 -1.199110 -1.310439 8 C -1.464644 -2.017439 -0.185197 9 O -2.093026 -3.014329 0.214948 10 N -0.541183 -0.209250 -1.367105 11 O -0.391146 -1.490572 0.927122 12 N 0.737795 -2.158625 0.789265 13 C 1.794523 -1.692626 1.494374 14 C 1.873487 -0.382478 2.152877 15 C 2.953337 -2.572775 1.446749 16 C 2.982899 0.448579 1.878105 17 C 3.112411 1.680640 2.512205 18 C 2.152377 2.085506 3.446172 19 C 1.049003 1.265723 3.722498 20 C 0.893714 0.046986 3.069779 21 C 3.971763 -2.448003 2.429541 22 C 5.075421 -3.285691 2.413025 23 C 5.197348 -4.261896 1.413605 24 C 4.190342 -4.414410 0.446765 25 C 3.081756 -3.583846 0.453912 26 H -5.340503 -1.979107 -4.994859 27 H -3.585217 -3.715702 -4.661705 28 H -1.797448 -3.371589 -2.972806 29 H -3.559000 0.397830 -1.874746 30 H -5.324863 0.079267 -3.590497 31 H 3.724888 0.129095 1.147038 32 H 3.957968 2.324763 2.277774 33 H 2.256924 3.044995 3.948921 34 H 0.307406 1.582100 4.454767 35 H 0.037515 -0.585421 3.286621 36 H 3.858559 -1.716701 3.226283 37 H 5.847866 -3.182489 3.171717 38 H 6.072424 -4.909200 1.390495 39 H 4.295785 -5.170437 -0.330471 40 H 2.315804 -3.674420 -0.309200 41 C -0.270448 0.092792 -3.795991 42 N -0.644799 0.662262 -2.486664 43 S 0.236940 2.066948 -2.102438 44 C -0.663116 2.677114 -0.690228 45 C 0.030938 2.994509 0.467157 46 C -0.668262 3.543870 1.528617 47 C -2.041195 3.801021 1.478683 48 C -2.718505 3.479348 0.289109 49 C -2.041819 2.934823 -0.803313 50 C -2.776345 4.385573 2.649993 51 O 0.029413 2.963614 -3.245368 52 O 1.620449 1.814891 -1.675984 53 H 0.563612 -0.616751 -3.713517 54 H 0.012532 0.913625 -4.462140 55 H -1.146553 -0.412745 -4.230660 56 H 1.093274 2.774276 0.537825 57 H -0.115058 3.793960 2.456117 58 H -3.792647 3.655746 0.219995 59 H -2.581491 2.696360 -1.720629 60 H -3.720351 3.849073 2.823964 61 H -3.032931 5.438717 2.472453 62 H -2.174743 4.331938 3.566044 ---------------------------------------------------------------------- Energy is -11.850321275 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 22 -1981.8641880 0.0016167 0.027690 0.027577 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ cubic simple grid used for COSMO Total Energy Binding E Cnvgnce Time Iter Ef -1981.884163Ha -11.8702960Ha 7.86E-03 11180.9m 1 Ef -1981.885270Ha -11.8714030Ha 6.37E-03 11180.9m 2 Ef -1981.885880Ha -11.8720131Ha 3.84E-03 11181.0m 3 Ef -1981.885600Ha -11.8717329Ha 1.55E-03 11181.0m 4 Ef -1981.885452Ha -11.8715850Ha 5.38E-04 11181.0m 5 Ef -1981.885407Ha -11.8715398Ha 1.32E-04 11181.1m 6 Ef -1981.885399Ha -11.8715323Ha 5.19E-05 11181.1m 7 Ef -1981.885397Ha -11.8715306Ha 2.64E-05 11181.1m 8 Ef -1981.885397Ha -11.8715298Ha 9.31E-06 11181.2m 9 Message: SCF converged Smearing energy -kTS_e= -0.000003Ha Energy of Highest Occupied Molecular Orbital: -0.18068Ha -4.916eV Energy of Lowest Unoccupied Molecular Orbital: -0.16141Ha -4.392eV HOMO is orbital number 134 LUMO is orbital number 135 state eigenvalue occupation (au) (ev) 1 + 1 a -88.237707 -2401.071 2.000 2 + 2 a -18.803164 -511.660 2.000 3 + 3 a -18.800177 -511.579 2.000 4 + 4 a -18.767259 -510.683 2.000 5 + 5 a -18.765796 -510.644 2.000 6 + 6 a -14.081236 -383.170 2.000 7 + 7 a -14.073365 -382.956 2.000 8 + 8 a -14.028539 -381.736 2.000 9 + 9 a -10.039656 -273.193 2.000 10 + 10 a -9.977048 -271.489 2.000 11 + 11 a -9.925527 -270.087 2.000 12 + 12 a -9.924197 -270.051 2.000 13 + 13 a -9.918235 -269.889 2.000 14 + 14 a -9.915641 -269.818 2.000 15 + 15 a -9.907548 -269.598 2.000 16 + 16 a -9.906548 -269.571 2.000 17 + 17 a -9.902423 -269.459 2.000 18 + 18 a -9.902165 -269.452 2.000 19 + 19 a -9.902146 -269.451 2.000 20 + 20 a -9.896489 -269.297 2.000 21 + 21 a -9.895921 -269.282 2.000 22 + 22 a -9.895747 -269.277 2.000 23 + 23 a -9.895494 -269.270 2.000 24 + 24 a -9.894406 -269.241 2.000 25 + 25 a -9.894367 -269.240 2.000 26 + 26 a -9.893199 -269.208 2.000 27 + 27 a -9.885014 -268.985 2.000 28 + 28 a -9.883938 -268.956 2.000 29 + 29 a -9.883573 -268.946 2.000 30 + 30 a -9.882921 -268.928 2.000 31 + 31 a -9.882671 -268.921 2.000 32 + 32 a -9.881701 -268.895 2.000 33 + 33 a -9.881441 -268.888 2.000 34 + 34 a -9.881208 -268.881 2.000 35 + 35 a -9.880730 -268.868 2.000 36 + 36 a -9.880132 -268.852 2.000 37 + 37 a -9.876649 -268.757 2.000 38 + 38 a -7.840507 -213.351 2.000 39 + 39 a -5.861346 -159.495 2.000 40 + 40 a -5.860032 -159.460 2.000 41 + 41 a -5.858841 -159.427 2.000 42 + 42 a -1.043284 -28.389 2.000 43 + 43 a -1.030301 -28.036 2.000 44 + 44 a -0.991079 -26.969 2.000 45 + 45 a -0.956236 -26.021 2.000 46 + 46 a -0.933274 -25.396 2.000 47 + 47 a -0.824665 -22.440 2.000 48 + 48 a -0.802951 -21.849 2.000 49 + 49 a -0.800299 -21.777 2.000 50 + 50 a -0.790474 -21.510 2.000 51 + 51 a -0.776053 -21.117 2.000 52 + 52 a -0.753495 -20.504 2.000 53 + 53 a -0.730668 -19.882 2.000 54 + 54 a -0.715523 -19.470 2.000 55 + 55 a -0.692665 -18.848 2.000 56 + 56 a -0.690132 -18.779 2.000 57 + 57 a -0.688176 -18.726 2.000 58 + 58 a -0.678669 -18.468 2.000 59 + 59 a -0.677383 -18.433 2.000 60 + 60 a -0.674610 -18.357 2.000 61 + 61 a -0.671317 -18.267 2.000 62 + 62 a -0.661905 -18.011 2.000 63 + 63 a -0.630459 -17.156 2.000 64 + 64 a -0.586234 -15.952 2.000 65 + 65 a -0.576028 -15.675 2.000 66 + 66 a -0.567815 -15.451 2.000 67 + 67 a -0.566201 -15.407 2.000 68 + 68 a -0.560849 -15.261 2.000 69 + 69 a -0.550149 -14.970 2.000 70 + 70 a -0.545941 -14.856 2.000 71 + 71 a -0.537080 -14.615 2.000 72 + 72 a -0.535515 -14.572 2.000 73 + 73 a -0.513922 -13.985 2.000 74 + 74 a -0.511097 -13.908 2.000 75 + 75 a -0.497434 -13.536 2.000 76 + 76 a -0.484504 -13.184 2.000 77 + 77 a -0.478264 -13.014 2.000 78 + 78 a -0.472100 -12.847 2.000 79 + 79 a -0.465561 -12.669 2.000 80 + 80 a -0.453894 -12.351 2.000 81 + 81 a -0.446400 -12.147 2.000 82 + 82 a -0.437399 -11.902 2.000 83 + 83 a -0.434212 -11.816 2.000 84 + 84 a -0.430932 -11.726 2.000 85 + 85 a -0.428303 -11.655 2.000 86 + 86 a -0.422959 -11.509 2.000 87 + 87 a -0.418398 -11.385 2.000 88 + 88 a -0.413467 -11.251 2.000 89 + 89 a -0.409174 -11.134 2.000 90 + 90 a -0.405615 -11.037 2.000 91 + 91 a -0.401206 -10.917 2.000 92 + 92 a -0.398918 -10.855 2.000 93 + 93 a -0.397610 -10.820 2.000 94 + 94 a -0.391276 -10.647 2.000 95 + 95 a -0.388988 -10.585 2.000 96 + 96 a -0.383682 -10.441 2.000 97 + 97 a -0.383237 -10.428 2.000 98 + 98 a -0.380576 -10.356 2.000 99 + 99 a -0.378690 -10.305 2.000 100 + 100 a -0.377075 -10.261 2.000 101 + 101 a -0.372767 -10.144 2.000 102 + 102 a -0.371028 -10.096 2.000 103 + 103 a -0.364577 -9.921 2.000 104 + 104 a -0.352823 -9.601 2.000 105 + 105 a -0.345274 -9.395 2.000 106 + 106 a -0.344395 -9.371 2.000 107 + 107 a -0.340147 -9.256 2.000 108 + 108 a -0.333055 -9.063 2.000 109 + 109 a -0.330508 -8.994 2.000 110 + 110 a -0.329936 -8.978 2.000 111 + 111 a -0.327363 -8.908 2.000 112 + 112 a -0.321229 -8.741 2.000 113 + 113 a -0.316714 -8.618 2.000 114 + 114 a -0.316319 -8.607 2.000 115 + 115 a -0.310367 -8.446 2.000 116 + 116 a -0.308239 -8.388 2.000 117 + 117 a -0.304671 -8.291 2.000 118 + 118 a -0.301436 -8.202 2.000 119 + 119 a -0.298224 -8.115 2.000 120 + 120 a -0.297675 -8.100 2.000 121 + 121 a -0.291757 -7.939 2.000 122 + 122 a -0.285633 -7.772 2.000 123 + 123 a -0.278340 -7.574 2.000 124 + 124 a -0.259887 -7.072 2.000 125 + 125 a -0.248951 -6.774 2.000 126 + 126 a -0.245340 -6.676 2.000 127 + 127 a -0.244348 -6.649 2.000 128 + 128 a -0.242032 -6.586 2.000 129 + 129 a -0.234695 -6.386 2.000 130 + 130 a -0.232288 -6.321 2.000 131 + 131 a -0.230185 -6.264 2.000 132 + 132 a -0.227603 -6.193 2.000 133 + 133 a -0.213354 -5.806 2.000 134 + 134 a -0.180676 -4.916 2.000 135 + 135 a -0.161414 -4.392 0.000 136 + 136 a -0.078651 -2.140 0.000 137 + 137 a -0.075187 -2.046 0.000 138 + 138 a -0.063514 -1.728 0.000 139 + 139 a -0.055149 -1.501 0.000 140 + 140 a -0.053895 -1.467 0.000 141 + 141 a -0.046866 -1.275 0.000 142 + 142 a -0.043015 -1.170 0.000 143 + 143 a -0.030862 -0.840 0.000 144 + 144 a -0.017342 -0.472 0.000 145 + 145 a 0.005256 0.143 0.000 Orbital occupation is: 134 a ( 2) Total number electrons: 268.0 Optical excitations Iteration: 1, roots left: 2, convergence: 2.00E+00 at root: 1, time: 11181.2m Iteration: 2, roots left: 2, convergence: 1.69E-04 at root: 2, time: 11181.3m Iteration: 3, roots left: 1, convergence: 1.71E-05 at root: 2, time: 11181.3m Iteration: 4, roots left: 0, convergence: 5.20E-06 at root: 2, time: 11181.3m TDDFT excitations singlet_alda Summary of 2 lowest TDDFT excitations: singlet_alda From To TD-ex[eV] KS-ex[eV] TD-ex[nm] KS-ex[nm] [Ha] f_osc 134 -> 135 0.53 0.52 2326. 2365. 0.019586 0.000075 133 -> 135 1.45 1.41 855. 877. 0.053288 0.000543 df binding energy -11.8519433Ha -322.50792eV -7437.355kcal/mol Energy components: Sum of atomic energies = -1970.0138667Ha Kinetic = -16.8464002Ha Electrostatic = -2.7879906Ha Exchange-correlation = 4.5427451Ha Spin polarization = 3.2201162Ha TDDFT excitation energy = 0.0195862Ha Total Energy Binding E Time Iter Ef -1981.865810Ha -11.8519433Ha 11181.4m 10 Df binding energy extrapolated to T=0K -11.8519419 Ha -322.50789 eV Diel. energy -0.033145 -0.033145 ============================================================================= DMol3/COSMO Results cosmo energy [Hartree atomic units] [eV] [kcal/mol] Total energy = -1981.865810 Total energy + OC corr. = -1981.865810 Dielectric (solvation) energy = -0.033145 -0.902 -20.80 Diel. energy + OC corr. = -0.033145 -0.902 -20.80 Surface area of cavity [au] = 1668.339 Total Volume of cavity [au] = 3718.344 Surface area of cavity [A**2] = 467.182390 Total Volume of cavity [A**3] = 551.001743 screening charge cosmo = 0.00000 corrected total = 0.00000 ============================================================================= Calculating forces for TDDFT excitation with energy 0.019586 Ha Using finite displacements Atom Coordinate Displ. (a0) Energy (Ha) 1 1 -0.010000 -1981.8657907 1 1 0.010000 -1981.8657926 1 2 -0.010000 -1981.8657873 1 2 0.010000 -1981.8657823 1 3 -0.010000 -1981.8657949 1 3 0.010000 -1981.8657949 2 1 -0.010000 -1981.8657908 2 1 0.010000 -1981.8657956 2 2 -0.010000 -1981.8657776 2 2 0.010000 -1981.8657857 2 3 -0.010000 -1981.8657931 2 3 0.010000 -1981.8657956 3 1 -0.010000 -1981.8657853 3 1 0.010000 -1981.8657865 3 2 -0.010000 -1981.8657802 3 2 0.010000 -1981.8657873 3 3 -0.010000 -1981.8657916 3 3 0.010000 -1981.8657906 4 1 -0.010000 -1981.8657861 4 1 0.010000 -1981.8657903 4 2 -0.010000 -1981.8657842 4 2 0.010000 -1981.8657834 4 3 -0.010000 -1981.8657894 4 3 0.010000 -1981.8657927 5 1 -0.010000 -1981.8657904 5 1 0.010000 -1981.8657854 5 2 -0.010000 -1981.8657821 5 2 0.010000 -1981.8657832 5 3 -0.010000 -1981.8657830 5 3 0.010000 -1981.8657901 6 1 -0.010000 -1981.8657853 6 1 0.010000 -1981.8657866 6 2 -0.010000 -1981.8657825 6 2 0.010000 -1981.8657835 6 3 -0.010000 -1981.8657906 6 3 0.010000 -1981.8657903 7 1 -0.010000 -1981.8657753 7 1 0.010000 -1981.8658371 7 2 -0.010000 -1981.8658103 7 2 0.010000 -1981.8658388 7 3 -0.010000 -1981.8658251 7 3 0.010000 -1981.8658334 8 1 -0.010000 -1981.8658457 8 1 0.010000 -1981.8658362 8 2 -0.010000 -1981.8658620 8 2 0.010000 -1981.8657719 8 3 -0.010000 -1981.8658130 8 3 0.010000 -1981.8658510 9 1 -0.010000 -1981.8657885 9 1 0.010000 -1981.8658113 9 2 -0.010000 -1981.8657548 9 2 0.010000 -1981.8658185 9 3 -0.010000 -1981.8658112 9 3 0.010000 -1981.8657981 10 1 -0.010000 -1981.8658427 10 1 0.010000 -1981.8658320 10 2 -0.010000 -1981.8658307 10 2 0.010000 -1981.8658440 10 3 -0.010000 -1981.8658477 10 3 0.010000 -1981.8658386 11 1 -0.010000 -1981.8658267 11 1 0.010000 -1981.8658421 11 2 -0.010000 -1981.8658591 11 2 0.010000 -1981.8658315 11 3 -0.010000 -1981.8658101 11 3 0.010000 -1981.8658429 12 1 -0.010000 -1981.8657776 12 1 0.010000 -1981.8657813 12 2 -0.010000 -1981.8657926 12 2 0.010000 -1981.8658080 12 3 -0.010000 -1981.8658016 12 3 0.010000 -1981.8658013 13 1 -0.010000 -1981.8657810 13 1 0.010000 -1981.8657772 13 2 -0.010000 -1981.8657830 13 2 0.010000 -1981.8657828 13 3 -0.010000 -1981.8658053 13 3 0.010000 -1981.8657809 14 1 -0.010000 -1981.8657908 14 1 0.010000 -1981.8657824 14 2 -0.010000 -1981.8657899 14 2 0.010000 -1981.8657850 14 3 -0.010000 -1981.8657954 14 3 0.010000 -1981.8657946 15 1 -0.010000 -1981.8657851 15 1 0.010000 -1981.8657824 15 2 -0.010000 -1981.8657930 15 2 0.010000 -1981.8657806 15 3 -0.010000 -1981.8657816 15 3 0.010000 -1981.8657913 16 1 -0.010000 -1981.8657882 16 1 0.010000 -1981.8657825 16 2 -0.010000 -1981.8657878 16 2 0.010000 -1981.8657795 16 3 -0.010000 -1981.8657910 16 3 0.010000 -1981.8657916 17 1 -0.010000 -1981.8657837 17 1 0.010000 -1981.8657833 17 2 -0.010000 -1981.8657835 17 2 0.010000 -1981.8657792 17 3 -0.010000 -1981.8657914 17 3 0.010000 -1981.8657942 18 1 -0.010000 -1981.8657860 18 1 0.010000 -1981.8657869 18 2 -0.010000 -1981.8657840 18 2 0.010000 -1981.8657785 18 3 -0.010000 -1981.8657924 18 3 0.010000 -1981.8657914 19 1 -0.010000 -1981.8657826 19 1 0.010000 -1981.8657863 19 2 -0.010000 -1981.8657833 19 2 0.010000 -1981.8657848 19 3 -0.010000 -1981.8657896 19 3 0.010000 -1981.8657917 20 1 -0.010000 -1981.8657867 20 1 0.010000 -1981.8657838 20 2 -0.010000 -1981.8657842 20 2 0.010000 -1981.8657839 20 3 -0.010000 -1981.8657963 20 3 0.010000 -1981.8657926 21 1 -0.010000 -1981.8657898 21 1 0.010000 -1981.8657820 21 2 -0.010000 -1981.8657879 21 2 0.010000 -1981.8657910 21 3 -0.010000 -1981.8657882 21 3 0.010000 -1981.8657848 22 1 -0.010000 -1981.8657828 22 1 0.010000 -1981.8657827 22 2 -0.010000 -1981.8657910 22 2 0.010000 -1981.8657910 22 3 -0.010000 -1981.8657877 22 3 0.010000 -1981.8657837 23 1 -0.010000 -1981.8657859 23 1 0.010000 -1981.8657790 23 2 -0.010000 -1981.8657871 23 2 0.010000 -1981.8657843 23 3 -0.010000 -1981.8657835 23 3 0.010000 -1981.8657869 24 1 -0.010000 -1981.8657833 24 1 0.010000 -1981.8657874 24 2 -0.010000 -1981.8657847 24 2 0.010000 -1981.8657894 24 3 -0.010000 -1981.8657842 24 3 0.010000 -1981.8657834 25 1 -0.010000 -1981.8657823 25 1 0.010000 -1981.8657813 25 2 -0.010000 -1981.8657885 25 2 0.010000 -1981.8657960 25 3 -0.010000 -1981.8657854 25 3 0.010000 -1981.8657866 26 1 -0.010000 -1981.8658018 26 1 0.010000 -1981.8658020 26 2 -0.010000 -1981.8658106 26 2 0.010000 -1981.8658073 26 3 -0.010000 -1981.8658020 26 3 0.010000 -1981.8658032 27 1 -0.010000 -1981.8658077 27 1 0.010000 -1981.8658102 27 2 -0.010000 -1981.8657985 27 2 0.010000 -1981.8657980 27 3 -0.010000 -1981.8658031 27 3 0.010000 -1981.8658043 28 1 -0.010000 -1981.8657997 28 1 0.010000 -1981.8658036 28 2 -0.010000 -1981.8658012 28 2 0.010000 -1981.8658015 28 3 -0.010000 -1981.8658081 28 3 0.010000 -1981.8658106 29 1 -0.010000 -1981.8658092 29 1 0.010000 -1981.8658097 29 2 -0.010000 -1981.8657989 29 2 0.010000 -1981.8657995 29 3 -0.010000 -1981.8658062 29 3 0.010000 -1981.8658006 30 1 -0.010000 -1981.8658037 30 1 0.010000 -1981.8658003 30 2 -0.010000 -1981.8658035 30 2 0.010000 -1981.8658005 30 3 -0.010000 -1981.8658086 30 3 0.010000 -1981.8658102 31 1 -0.010000 -1981.8658006 31 1 0.010000 -1981.8658019 31 2 -0.010000 -1981.8658075 31 2 0.010000 -1981.8658075 31 3 -0.010000 -1981.8658023 31 3 0.010000 -1981.8658022 32 1 -0.010000 -1981.8657970 32 1 0.010000 -1981.8658011 32 2 -0.010000 -1981.8658033 32 2 0.010000 -1981.8658018 32 3 -0.010000 -1981.8658073 32 3 0.010000 -1981.8658090 33 1 -0.010000 -1981.8658082 33 1 0.010000 -1981.8658095 33 2 -0.010000 -1981.8657971 33 2 0.010000 -1981.8657964 33 3 -0.010000 -1981.8658052 33 3 0.010000 -1981.8658067 34 1 -0.010000 -1981.8658025 34 1 0.010000 -1981.8658010 34 2 -0.010000 -1981.8658076 34 2 0.010000 -1981.8658075 34 3 -0.010000 -1981.8658016 34 3 0.010000 -1981.8658034 35 1 -0.010000 -1981.8658007 35 1 0.010000 -1981.8657984 35 2 -0.010000 -1981.8658051 35 2 0.010000 -1981.8658019 35 3 -0.010000 -1981.8658079 35 3 0.010000 -1981.8658100 36 1 -0.010000 -1981.8658070 36 1 0.010000 -1981.8658107 36 2 -0.010000 -1981.8658009 36 2 0.010000 -1981.8658038 36 3 -0.010000 -1981.8657994 36 3 0.010000 -1981.8658016 37 1 -0.010000 -1981.8658012 37 1 0.010000 -1981.8658016 37 2 -0.010000 -1981.8658099 37 2 0.010000 -1981.8658083 37 3 -0.010000 -1981.8657997 37 3 0.010000 -1981.8658038 38 1 -0.010000 -1981.8658009 38 1 0.010000 -1981.8657975 38 2 -0.010000 -1981.8658039 38 2 0.010000 -1981.8658038 38 3 -0.010000 -1981.8658098 38 3 0.010000 -1981.8658090 39 1 -0.010000 -1981.8658110 39 1 0.010000 -1981.8658067 39 2 -0.010000 -1981.8658021 39 2 0.010000 -1981.8658020 39 3 -0.010000 -1981.8658009 39 3 0.010000 -1981.8658023 40 1 -0.010000 -1981.8658025 40 1 0.010000 -1981.8658014 40 2 -0.010000 -1981.8658077 40 2 0.010000 -1981.8658098 40 3 -0.010000 -1981.8658040 40 3 0.010000 -1981.8657983 41 1 -0.010000 -1981.8657916 41 1 0.010000 -1981.8657832 41 2 -0.010000 -1981.8657837 41 2 0.010000 -1981.8657814 41 3 -0.010000 -1981.8657977 41 3 0.010000 -1981.8657832 42 1 -0.010000 -1981.8658117 42 1 0.010000 -1981.8657964 42 2 -0.010000 -1981.8658019 42 2 0.010000 -1981.8657827 42 3 -0.010000 -1981.8657841 42 3 0.010000 -1981.8657965 43 1 -0.010000 -1981.8657721 43 1 0.010000 -1981.8657786 43 2 -0.010000 -1981.8657845 43 2 0.010000 -1981.8657908 43 3 -0.010000 -1981.8657738 43 3 0.010000 -1981.8658235 44 1 -0.010000 -1981.8658372 44 1 0.010000 -1981.8658160 44 2 -0.010000 -1981.8658450 44 2 0.010000 -1981.8658493 44 3 -0.010000 -1981.8658468 44 3 0.010000 -1981.8657781 45 1 -0.010000 -1981.8658213 45 1 0.010000 -1981.8658190 45 2 -0.010000 -1981.8658555 45 2 0.010000 -1981.8658350 45 3 -0.010000 -1981.8658268 45 3 0.010000 -1981.8658275 46 1 -0.010000 -1981.8658149 46 1 0.010000 -1981.8658341 46 2 -0.010000 -1981.8658317 46 2 0.010000 -1981.8658591 46 3 -0.010000 -1981.8657998 46 3 0.010000 -1981.8658472 47 1 -0.010000 -1981.8658275 47 1 0.010000 -1981.8657779 47 2 -0.010000 -1981.8658502 47 2 0.010000 -1981.8658384 47 3 -0.010000 -1981.8657887 47 3 0.010000 -1981.8658221 48 1 -0.010000 -1981.8657765 48 1 0.010000 -1981.8657772 48 2 -0.010000 -1981.8658027 48 2 0.010000 -1981.8657994 48 3 -0.010000 -1981.8657855 48 3 0.010000 -1981.8657809 49 1 -0.010000 -1981.8657792 49 1 0.010000 -1981.8658284 49 2 -0.010000 -1981.8658478 49 2 0.010000 -1981.8658002 49 3 -0.010000 -1981.8657780 49 3 0.010000 -1981.8658280 50 1 -0.010000 -1981.8657847 50 1 0.010000 -1981.8657828 50 2 -0.010000 -1981.8657865 50 2 0.010000 -1981.8657865 50 3 -0.010000 -1981.8657837 50 3 0.010000 -1981.8657866 51 1 -0.010000 -1981.8658080 51 1 0.010000 -1981.8658077 51 2 -0.010000 -1981.8657952 51 2 0.010000 -1981.8658047 51 3 -0.010000 -1981.8657943 51 3 0.010000 -1981.8657917 52 1 -0.010000 -1981.8657884 52 1 0.010000 -1981.8657824 52 2 -0.010000 -1981.8658096 52 2 0.010000 -1981.8658058 52 3 -0.010000 -1981.8658110 52 3 0.010000 -1981.8658005 53 1 -0.010000 -1981.8657981 53 1 0.010000 -1981.8658025 53 2 -0.010000 -1981.8658000 53 2 0.010000 -1981.8658058 53 3 -0.010000 -1981.8658032 53 3 0.010000 -1981.8658133 54 1 -0.010000 -1981.8658111 54 1 0.010000 -1981.8658049 54 2 -0.010000 -1981.8658017 54 2 0.010000 -1981.8657981 54 3 -0.010000 -1981.8658096 54 3 0.010000 -1981.8658000 55 1 -0.010000 -1981.8657954 55 1 0.010000 -1981.8658017 55 2 -0.010000 -1981.8658073 55 2 0.010000 -1981.8658037 55 3 -0.010000 -1981.8658023 55 3 0.010000 -1981.8658103 56 1 -0.010000 -1981.8657931 56 1 0.010000 -1981.8657947 56 2 -0.010000 -1981.8658058 56 2 0.010000 -1981.8658133 56 3 -0.010000 -1981.8658079 56 3 0.010000 -1981.8658101 57 1 -0.010000 -1981.8658099 57 1 0.010000 -1981.8657994 57 2 -0.010000 -1981.8658109 57 2 0.010000 -1981.8658077 57 3 -0.010000 -1981.8658068 57 3 0.010000 -1981.8657897 58 1 -0.010000 -1981.8657933 58 1 0.010000 -1981.8657936 58 2 -0.010000 -1981.8658090 58 2 0.010000 -1981.8658099 58 3 -0.010000 -1981.8658103 58 3 0.010000 -1981.8658064 59 1 -0.010000 -1981.8658015 59 1 0.010000 -1981.8658079 59 2 -0.010000 -1981.8658077 59 2 0.010000 -1981.8658102 59 3 -0.010000 -1981.8657979 59 3 0.010000 -1981.8657966 60 1 -0.010000 -1981.8657977 60 1 0.010000 -1981.8657971 60 2 -0.010000 -1981.8658033 60 2 0.010000 -1981.8658085 60 3 -0.010000 -1981.8658085 60 3 0.010000 -1981.8658075 61 1 -0.010000 -1981.8658088 61 1 0.010000 -1981.8658085 61 2 -0.010000 -1981.8657931 61 2 0.010000 -1981.8657995 61 3 -0.010000 -1981.8658099 61 3 0.010000 -1981.8658080 62 1 -0.010000 -1981.8658053 62 1 0.010000 -1981.8658043 62 2 -0.010000 -1981.8658085 62 2 0.010000 -1981.8658104 62 3 -0.010000 -1981.8658005 62 3 0.010000 -1981.8657981 ========================================= Done calculating TDDFT forces Excitation energy: 0.019586 Ha Ground state dissociation energy: -11.871530 Ha Total energy for optimization: -1981.865810 Ha df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df C -8.625092 -3.470135 -8.020138 -0.000091 0.000252 -0.000002 df C -6.760802 -5.307352 -7.667656 -0.000240 -0.000403 -0.000127 df C -4.864836 -4.946737 -5.863356 -0.000063 -0.000352 0.000048 df C -4.817881 -2.748262 -4.382871 -0.000210 0.000040 -0.000168 df C -6.724411 -0.936530 -4.721076 0.000253 -0.000054 -0.000355 df C -8.605986 -1.285649 -6.536706 -0.000066 -0.000052 0.000013 df C -2.775582 -2.268286 -2.481702 -0.003091 -0.001425 -0.000413 df C -2.783779 -3.839984 -0.360896 0.000478 0.004505 -0.001901 df O -3.943261 -5.693813 0.396606 -0.001139 -0.003186 0.000654 df N -1.038633 -0.385617 -2.576815 0.000531 -0.000664 0.000450 df O -0.730889 -2.811482 1.752684 -0.000770 0.001379 -0.001636 df N 1.392225 -4.056197 1.512260 -0.000189 -0.000770 0.000017 df C 3.398440 -3.197182 2.813171 0.000189 0.000010 0.001222 df C 3.544263 -0.725427 4.070174 0.000420 0.000243 0.000045 df C 5.580330 -4.871100 2.738322 0.000132 0.000622 -0.000487 df C 5.635836 0.844817 3.551087 0.000285 0.000411 -0.000032 df C 5.876820 3.177832 4.744188 0.000022 0.000215 -0.000140 df C 4.064680 3.943820 6.508013 -0.000045 0.000279 0.000049 df C 1.985158 2.392947 7.035965 -0.000183 -0.000076 -0.000103 df C 1.691726 0.089587 5.798364 0.000144 0.000015 0.000187 df C 7.497994 -4.631317 4.592645 0.000390 -0.000155 0.000171 df C 9.594632 -6.205459 4.551353 0.000003 0.000000 0.000201 df C 9.823237 -8.053765 2.669852 0.000342 0.000137 -0.000171 df C 7.925064 -8.341070 0.843438 -0.000208 -0.000236 0.000041 df C 5.820600 -6.778915 0.867979 0.000050 -0.000378 -0.000061 df H -10.092910 -3.739155 -9.440006 -0.000010 0.000165 -0.000061 df H -6.772559 -7.020308 -8.811971 -0.000125 0.000024 -0.000062 df H -3.397841 -6.372253 -5.617593 -0.000198 -0.000017 -0.000121 df H -6.726645 0.752444 -3.543110 -0.000024 -0.000033 0.000277 df H -10.062243 0.150002 -6.785163 0.000171 0.000149 -0.000080 df H 7.036775 0.243355 2.165907 -0.000068 -0.000001 0.000006 df H 7.477628 4.394273 4.303638 -0.000201 0.000076 -0.000086 df H 4.264649 5.757154 7.463691 -0.000066 0.000031 -0.000075 df H 0.580144 2.992007 8.417815 0.000079 0.000002 -0.000091 df H 0.070779 -1.103992 6.209775 0.000111 0.000161 -0.000107 df H 7.288594 -3.244067 6.095288 -0.000187 -0.000143 -0.000111 df H 11.049981 -6.014725 5.992716 -0.000021 0.000080 -0.000206 df H 11.476840 -9.278417 2.628988 0.000173 0.000007 0.000041 df H 8.119454 -9.770827 -0.624265 0.000215 0.000006 -0.000072 df H 4.376169 -6.943504 -0.583413 0.000059 -0.000105 0.000284 df C -0.513064 0.174591 -7.184746 0.000423 0.000111 0.000723 df N -1.207189 1.230665 -4.685253 0.000769 0.000959 -0.000620 df S 0.450724 3.909176 -3.965568 -0.000327 -0.000315 -0.002488 df C -1.265824 5.068374 -1.318095 0.001058 -0.000217 0.003436 df C 0.055104 5.652882 0.882342 0.000116 0.001030 -0.000035 df C -1.249287 6.719386 2.908521 -0.000960 -0.001370 -0.002370 df C -3.852571 7.185795 2.791666 0.002481 0.000591 -0.001666 df C -5.136802 6.578824 0.543433 -0.000038 0.000160 0.000229 df C -3.863783 5.545139 -1.516095 -0.002457 0.002381 -0.002497 df C -5.246073 8.282052 5.009720 0.000096 -0.000001 -0.000145 df O 0.059268 5.595870 -6.132065 0.000017 -0.000477 0.000133 df O 3.060259 3.431319 -3.167000 0.000298 0.000189 0.000526 df H 1.063088 -1.166459 -7.016262 -0.000221 -0.000288 -0.000500 df H 0.031077 1.732225 -8.432605 0.000309 0.000181 0.000478 df H -2.164350 -0.775341 -7.995273 -0.000318 0.000178 -0.000397 df H 2.064364 5.238500 1.015632 -0.000081 -0.000376 -0.000109 df H -0.217934 7.166016 4.639780 0.000525 0.000157 0.000856 df H -7.167918 6.907179 0.416996 -0.000016 -0.000041 0.000197 df H -4.878189 5.093602 -3.250314 -0.000316 -0.000129 0.000066 df H -7.030756 7.271946 5.336833 0.000031 -0.000261 0.000050 df H -5.730244 10.274688 4.671432 0.000017 -0.000324 0.000097 df H -4.108567 8.186866 6.739744 0.000051 -0.000092 0.000119 Cartesian Hessian Update Hessian Updated using BFGS Update ** GEOMETRY OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 23 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 C -4.564202 -1.836317 -4.244074 2 C -3.577662 -2.808530 -4.057549 3 C -2.574360 -2.617701 -3.102755 4 C -2.549513 -1.454318 -2.319315 5 C -3.558405 -0.495590 -2.498286 6 C -4.554091 -0.680336 -3.459076 7 C -1.468775 -1.200325 -1.313260 8 C -1.473113 -2.032032 -0.190978 9 O -2.086684 -3.013036 0.209875 10 N -0.549621 -0.204060 -1.363592 11 O -0.386770 -1.487772 0.927480 12 N 0.736734 -2.146447 0.800253 13 C 1.798377 -1.691876 1.488666 14 C 1.875543 -0.383880 2.153843 15 C 2.952984 -2.577675 1.449057 16 C 2.982356 0.447058 1.879154 17 C 3.109879 1.681636 2.510516 18 C 2.150936 2.086980 3.443892 19 C 1.050501 1.266293 3.723272 20 C 0.895223 0.047408 3.068362 21 C 3.967768 -2.450788 2.430323 22 C 5.077261 -3.283788 2.408472 23 C 5.198233 -4.261869 1.412825 24 C 4.193763 -4.413904 0.446328 25 C 3.080129 -3.587248 0.459315 26 H -5.340938 -1.978676 -4.995436 27 H -3.583884 -3.714987 -4.663094 28 H -1.798060 -3.372051 -2.972702 29 H -3.559587 0.398176 -1.874933 30 H -5.324710 0.079377 -3.590553 31 H 3.723701 0.128778 1.146149 32 H 3.956991 2.325349 2.277387 33 H 2.256755 3.046555 3.949615 34 H 0.306999 1.583302 4.454516 35 H 0.037454 -0.584208 3.286071 36 H 3.856958 -1.716686 3.225488 37 H 5.847398 -3.182856 3.171209 38 H 6.073282 -4.909927 1.391201 39 H 4.296630 -5.170499 -0.330347 40 H 2.315769 -3.674344 -0.308729 41 C -0.271502 0.092390 -3.802004 42 N -0.638817 0.651240 -2.479329 43 S 0.238513 2.068647 -2.098488 44 C -0.669845 2.682068 -0.697506 45 C 0.029160 2.991376 0.466915 46 C -0.661094 3.555746 1.539123 47 C -2.038693 3.802559 1.477286 48 C -2.718279 3.481364 0.287572 49 C -2.044626 2.934361 -0.802283 50 C -2.776102 4.382673 2.651030 51 O 0.031363 2.961207 -3.244949 52 O 1.619419 1.815776 -1.675904 53 H 0.562562 -0.617264 -3.712846 54 H 0.016445 0.916654 -4.462343 55 H -1.145325 -0.410293 -4.230916 56 H 1.092415 2.772095 0.537449 57 H -0.115326 3.792092 2.455266 58 H -3.793099 3.655122 0.220665 59 H -2.581427 2.695418 -1.719992 60 H -3.720516 3.848148 2.824130 61 H -3.032314 5.437131 2.472015 62 H -2.174160 4.332303 3.566519 ---------------------------------------------------------------------- Energy is -11.851943290 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 23 -1981.8658100 -0.0016220 0.004505 0.004702 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ cubic simple grid used for COSMO Total Energy Binding E Cnvgnce Time Iter Ef -1981.885697Ha -11.8718304Ha 7.64E-03 11555.3m 1 Ef -1981.885516Ha -11.8716491Ha 6.16E-03 11555.4m 2 Ef -1981.885995Ha -11.8721286Ha 1.50E-03 11555.5m 3 Ef -1981.885737Ha -11.8718704Ha 8.92E-04 11555.6m 4 Ef -1981.885714Ha -11.8718473Ha 2.66E-04 11555.7m 5 Ef -1981.885713Ha -11.8718463Ha 1.25E-04 11555.9m 6 Ef -1981.885715Ha -11.8718482Ha 2.29E-05 11555.9m 7 Ef -1981.885715Ha -11.8718478Ha 1.13E-05 11556.1m 8 Ef -1981.885714Ha -11.8718468Ha 4.48E-06 11556.1m 9 Message: SCF converged Smearing energy -kTS_e= -0.000002Ha Energy of Highest Occupied Molecular Orbital: -0.18049Ha -4.911eV Energy of Lowest Unoccupied Molecular Orbital: -0.16097Ha -4.380eV HOMO is orbital number 134 LUMO is orbital number 135 state eigenvalue occupation (au) (ev) 1 + 1 a -88.237803 -2401.074 2.000 2 + 2 a -18.803582 -511.672 2.000 3 + 3 a -18.799818 -511.569 2.000 4 + 4 a -18.767087 -510.679 2.000 5 + 5 a -18.766032 -510.650 2.000 6 + 6 a -14.081261 -383.171 2.000 7 + 7 a -14.073187 -382.951 2.000 8 + 8 a -14.028284 -381.729 2.000 9 + 9 a -10.039562 -273.190 2.000 10 + 10 a -9.977025 -271.489 2.000 11 + 11 a -9.925558 -270.088 2.000 12 + 12 a -9.924259 -270.053 2.000 13 + 13 a -9.918242 -269.889 2.000 14 + 14 a -9.915283 -269.809 2.000 15 + 15 a -9.907817 -269.606 2.000 16 + 16 a -9.906656 -269.574 2.000 17 + 17 a -9.902861 -269.471 2.000 18 + 18 a -9.902124 -269.451 2.000 19 + 19 a -9.902084 -269.450 2.000 20 + 20 a -9.896455 -269.296 2.000 21 + 21 a -9.895898 -269.281 2.000 22 + 22 a -9.895704 -269.276 2.000 23 + 23 a -9.895619 -269.274 2.000 24 + 24 a -9.894261 -269.237 2.000 25 + 25 a -9.894222 -269.236 2.000 26 + 26 a -9.893425 -269.214 2.000 27 + 27 a -9.884922 -268.983 2.000 28 + 28 a -9.883877 -268.954 2.000 29 + 29 a -9.883504 -268.944 2.000 30 + 30 a -9.882869 -268.927 2.000 31 + 31 a -9.882628 -268.920 2.000 32 + 32 a -9.881610 -268.892 2.000 33 + 33 a -9.881361 -268.886 2.000 34 + 34 a -9.881142 -268.880 2.000 35 + 35 a -9.880626 -268.866 2.000 36 + 36 a -9.880037 -268.850 2.000 37 + 37 a -9.876650 -268.757 2.000 38 + 38 a -7.840609 -213.354 2.000 39 + 39 a -5.861446 -159.498 2.000 40 + 40 a -5.860131 -159.462 2.000 41 + 41 a -5.858947 -159.430 2.000 42 + 42 a -1.043221 -28.387 2.000 43 + 43 a -1.030934 -28.053 2.000 44 + 44 a -0.992562 -27.009 2.000 45 + 45 a -0.956664 -26.032 2.000 46 + 46 a -0.933202 -25.394 2.000 47 + 47 a -0.824480 -22.435 2.000 48 + 48 a -0.803017 -21.851 2.000 49 + 49 a -0.800219 -21.775 2.000 50 + 50 a -0.790433 -21.509 2.000 51 + 51 a -0.776004 -21.116 2.000 52 + 52 a -0.753409 -20.501 2.000 53 + 53 a -0.731060 -19.893 2.000 54 + 54 a -0.715433 -19.468 2.000 55 + 55 a -0.692592 -18.846 2.000 56 + 56 a -0.690091 -18.778 2.000 57 + 57 a -0.688046 -18.723 2.000 58 + 58 a -0.678655 -18.467 2.000 59 + 59 a -0.677319 -18.431 2.000 60 + 60 a -0.674602 -18.357 2.000 61 + 61 a -0.671263 -18.266 2.000 62 + 62 a -0.661874 -18.011 2.000 63 + 63 a -0.630611 -17.160 2.000 64 + 64 a -0.586019 -15.946 2.000 65 + 65 a -0.576294 -15.682 2.000 66 + 66 a -0.567753 -15.449 2.000 67 + 67 a -0.566321 -15.410 2.000 68 + 68 a -0.560783 -15.260 2.000 69 + 69 a -0.550053 -14.968 2.000 70 + 70 a -0.545867 -14.854 2.000 71 + 71 a -0.537036 -14.613 2.000 72 + 72 a -0.535543 -14.573 2.000 73 + 73 a -0.513892 -13.984 2.000 74 + 74 a -0.511241 -13.912 2.000 75 + 75 a -0.497362 -13.534 2.000 76 + 76 a -0.484532 -13.185 2.000 77 + 77 a -0.478195 -13.012 2.000 78 + 78 a -0.472141 -12.848 2.000 79 + 79 a -0.465560 -12.669 2.000 80 + 80 a -0.454109 -12.357 2.000 81 + 81 a -0.446507 -12.150 2.000 82 + 82 a -0.437498 -11.905 2.000 83 + 83 a -0.434180 -11.815 2.000 84 + 84 a -0.430956 -11.727 2.000 85 + 85 a -0.428432 -11.658 2.000 86 + 86 a -0.423029 -11.511 2.000 87 + 87 a -0.418442 -11.386 2.000 88 + 88 a -0.413544 -11.253 2.000 89 + 89 a -0.409122 -11.133 2.000 90 + 90 a -0.405650 -11.038 2.000 91 + 91 a -0.401423 -10.923 2.000 92 + 92 a -0.398897 -10.855 2.000 93 + 93 a -0.397644 -10.820 2.000 94 + 94 a -0.391595 -10.656 2.000 95 + 95 a -0.388865 -10.582 2.000 96 + 96 a -0.383693 -10.441 2.000 97 + 97 a -0.383354 -10.432 2.000 98 + 98 a -0.380651 -10.358 2.000 99 + 99 a -0.378765 -10.307 2.000 100 + 100 a -0.377202 -10.264 2.000 101 + 101 a -0.372679 -10.141 2.000 102 + 102 a -0.371011 -10.096 2.000 103 + 103 a -0.364656 -9.923 2.000 104 + 104 a -0.353016 -9.606 2.000 105 + 105 a -0.345498 -9.401 2.000 106 + 106 a -0.344406 -9.372 2.000 107 + 107 a -0.340264 -9.259 2.000 108 + 108 a -0.333057 -9.063 2.000 109 + 109 a -0.330519 -8.994 2.000 110 + 110 a -0.330012 -8.980 2.000 111 + 111 a -0.327344 -8.907 2.000 112 + 112 a -0.321241 -8.741 2.000 113 + 113 a -0.316622 -8.616 2.000 114 + 114 a -0.316272 -8.606 2.000 115 + 115 a -0.310361 -8.445 2.000 116 + 116 a -0.308368 -8.391 2.000 117 + 117 a -0.304742 -8.292 2.000 118 + 118 a -0.301453 -8.203 2.000 119 + 119 a -0.298531 -8.123 2.000 120 + 120 a -0.297656 -8.100 2.000 121 + 121 a -0.291665 -7.937 2.000 122 + 122 a -0.285867 -7.779 2.000 123 + 123 a -0.278369 -7.575 2.000 124 + 124 a -0.259781 -7.069 2.000 125 + 125 a -0.248928 -6.774 2.000 126 + 126 a -0.245348 -6.676 2.000 127 + 127 a -0.244324 -6.648 2.000 128 + 128 a -0.242014 -6.586 2.000 129 + 129 a -0.234608 -6.384 2.000 130 + 130 a -0.232275 -6.321 2.000 131 + 131 a -0.230123 -6.262 2.000 132 + 132 a -0.227521 -6.191 2.000 133 + 133 a -0.212907 -5.793 2.000 134 + 134 a -0.180491 -4.911 2.000 135 + 135 a -0.160966 -4.380 0.000 136 + 136 a -0.078407 -2.134 0.000 137 + 137 a -0.075443 -2.053 0.000 138 + 138 a -0.063427 -1.726 0.000 139 + 139 a -0.055347 -1.506 0.000 140 + 140 a -0.053859 -1.466 0.000 141 + 141 a -0.046761 -1.272 0.000 142 + 142 a -0.042978 -1.169 0.000 143 + 143 a -0.030825 -0.839 0.000 144 + 144 a -0.017195 -0.468 0.000 145 + 145 a 0.005266 0.143 0.000 Orbital occupation is: 134 a ( 2) Total number electrons: 268.0 Optical excitations Iteration: 1, roots left: 2, convergence: 2.00E+00 at root: 1, time: 11556.3m Iteration: 2, roots left: 2, convergence: 1.69E-04 at root: 2, time: 11556.4m Iteration: 3, roots left: 1, convergence: 1.68E-05 at root: 2, time: 11556.4m Iteration: 4, roots left: 0, convergence: 5.13E-06 at root: 2, time: 11556.5m TDDFT excitations singlet_alda Summary of 2 lowest TDDFT excitations: singlet_alda From To TD-ex[eV] KS-ex[eV] TD-ex[nm] KS-ex[nm] [Ha] f_osc 134 -> 135 0.54 0.53 2296. 2334. 0.019846 0.000067 133 -> 135 1.45 1.41 855. 877. 0.053285 0.000517 df binding energy -11.8520005Ha -322.50948eV -7437.391kcal/mol Energy components: Sum of atomic energies = -1970.0138667Ha Kinetic = -16.8531480Ha Electrostatic = -2.7824494Ha Exchange-correlation = 4.5436343Ha Spin polarization = 3.2201162Ha TDDFT excitation energy = 0.0198464Ha Total Energy Binding E Time Iter Ef -1981.865867Ha -11.8520005Ha 11556.6m 10 Df binding energy extrapolated to T=0K -11.8519993 Ha -322.50945 eV Diel. energy -0.033151 -0.033151 ============================================================================= DMol3/COSMO Results cosmo energy [Hartree atomic units] [eV] [kcal/mol] Total energy = -1981.865867 Total energy + OC corr. = -1981.865867 Dielectric (solvation) energy = -0.033151 -0.902 -20.80 Diel. energy + OC corr. = -0.033151 -0.902 -20.80 Surface area of cavity [au] = 1669.745 Total Volume of cavity [au] = 3717.983 Surface area of cavity [A**2] = 467.576327 Total Volume of cavity [A**3] = 550.948295 screening charge cosmo = -0.00001 corrected total = -0.00001 ============================================================================= Calculating forces for TDDFT excitation with energy 0.019846 Ha Using finite displacements Atom Coordinate Displ. (a0) Energy (Ha) 1 1 -0.010000 -1981.8658487 1 1 0.010000 -1981.8658485 1 2 -0.010000 -1981.8658427 1 2 0.010000 -1981.8658464 1 3 -0.010000 -1981.8658514 1 3 0.010000 -1981.8658466 2 1 -0.010000 -1981.8658470 2 1 0.010000 -1981.8658542 2 2 -0.010000 -1981.8658420 2 2 0.010000 -1981.8658408 2 3 -0.010000 -1981.8658465 2 3 0.010000 -1981.8658502 3 1 -0.010000 -1981.8658406 3 1 0.010000 -1981.8658451 3 2 -0.010000 -1981.8658378 3 2 0.010000 -1981.8658435 3 3 -0.010000 -1981.8658470 3 3 0.010000 -1981.8658490 4 1 -0.010000 -1981.8658395 4 1 0.010000 -1981.8658510 4 2 -0.010000 -1981.8658396 4 2 0.010000 -1981.8658419 4 3 -0.010000 -1981.8658426 4 3 0.010000 -1981.8658535 5 1 -0.010000 -1981.8658452 5 1 0.010000 -1981.8658469 5 2 -0.010000 -1981.8658398 5 2 0.010000 -1981.8658419 5 3 -0.010000 -1981.8658440 5 3 0.010000 -1981.8658479 6 1 -0.010000 -1981.8658434 6 1 0.010000 -1981.8658424 6 2 -0.010000 -1981.8658411 6 2 0.010000 -1981.8658389 6 3 -0.010000 -1981.8658470 6 3 0.010000 -1981.8658478 7 1 -0.010000 -1981.8658602 7 1 0.010000 -1981.8658361 7 2 -0.010000 -1981.8658502 7 2 0.010000 -1981.8658387 7 3 -0.010000 -1981.8658385 7 3 0.010000 -1981.8658461 8 1 -0.010000 -1981.8658437 8 1 0.010000 -1981.8658678 8 2 -0.010000 -1981.8657890 8 2 0.010000 -1981.8658356 8 3 -0.010000 -1981.8658470 8 3 0.010000 -1981.8658463 9 1 -0.010000 -1981.8658630 9 1 0.010000 -1981.8658504 9 2 -0.010000 -1981.8658421 9 2 0.010000 -1981.8658444 9 3 -0.010000 -1981.8658568 9 3 0.010000 -1981.8658665 10 1 -0.010000 -1981.8658458 10 1 0.010000 -1981.8658633 10 2 -0.010000 -1981.8658424 10 2 0.010000 -1981.8658535 10 3 -0.010000 -1981.8658549 10 3 0.010000 -1981.8658562 11 1 -0.010000 -1981.8658420 11 1 0.010000 -1981.8658517 11 2 -0.010000 -1981.8658680 11 2 0.010000 -1981.8658473 11 3 -0.010000 -1981.8658654 11 3 0.010000 -1981.8658574 12 1 -0.010000 -1981.8658337 12 1 0.010000 -1981.8658308 12 2 -0.010000 -1981.8658563 12 2 0.010000 -1981.8658501 12 3 -0.010000 -1981.8658546 12 3 0.010000 -1981.8658539 13 1 -0.010000 -1981.8658344 13 1 0.010000 -1981.8658376 13 2 -0.010000 -1981.8658424 13 2 0.010000 -1981.8658402 13 3 -0.010000 -1981.8658559 13 3 0.010000 -1981.8658518 14 1 -0.010000 -1981.8658466 14 1 0.010000 -1981.8658404 14 2 -0.010000 -1981.8658451 14 2 0.010000 -1981.8658436 14 3 -0.010000 -1981.8658533 14 3 0.010000 -1981.8658505 15 1 -0.010000 -1981.8658357 15 1 0.010000 -1981.8658375 15 2 -0.010000 -1981.8658384 15 2 0.010000 -1981.8658437 15 3 -0.010000 -1981.8658472 15 3 0.010000 -1981.8658378 16 1 -0.010000 -1981.8658437 16 1 0.010000 -1981.8658408 16 2 -0.010000 -1981.8658427 16 2 0.010000 -1981.8658384 16 3 -0.010000 -1981.8658483 16 3 0.010000 -1981.8658482 17 1 -0.010000 -1981.8658394 17 1 0.010000 -1981.8658414 17 2 -0.010000 -1981.8658407 17 2 0.010000 -1981.8658360 17 3 -0.010000 -1981.8658489 17 3 0.010000 -1981.8658505 18 1 -0.010000 -1981.8658423 18 1 0.010000 -1981.8658444 18 2 -0.010000 -1981.8658397 18 2 0.010000 -1981.8658366 18 3 -0.010000 -1981.8658483 18 3 0.010000 -1981.8658494 19 1 -0.010000 -1981.8658412 19 1 0.010000 -1981.8658404 19 2 -0.010000 -1981.8658415 19 2 0.010000 -1981.8658404 19 3 -0.010000 -1981.8658471 19 3 0.010000 -1981.8658481 20 1 -0.010000 -1981.8658429 20 1 0.010000 -1981.8658402 20 2 -0.010000 -1981.8658413 20 2 0.010000 -1981.8658406 20 3 -0.010000 -1981.8658520 20 3 0.010000 -1981.8658508 21 1 -0.010000 -1981.8658433 21 1 0.010000 -1981.8658423 21 2 -0.010000 -1981.8658452 21 2 0.010000 -1981.8658475 21 3 -0.010000 -1981.8658433 21 3 0.010000 -1981.8658434 22 1 -0.010000 -1981.8658405 22 1 0.010000 -1981.8658389 22 2 -0.010000 -1981.8658478 22 2 0.010000 -1981.8658479 22 3 -0.010000 -1981.8658423 22 3 0.010000 -1981.8658430 23 1 -0.010000 -1981.8658433 23 1 0.010000 -1981.8658369 23 2 -0.010000 -1981.8658434 23 2 0.010000 -1981.8658419 23 3 -0.010000 -1981.8658406 23 3 0.010000 -1981.8658436 24 1 -0.010000 -1981.8658422 24 1 0.010000 -1981.8658401 24 2 -0.010000 -1981.8658424 24 2 0.010000 -1981.8658456 24 3 -0.010000 -1981.8658413 24 3 0.010000 -1981.8658401 25 1 -0.010000 -1981.8658367 25 1 0.010000 -1981.8658386 25 2 -0.010000 -1981.8658470 25 2 0.010000 -1981.8658513 25 3 -0.010000 -1981.8658447 25 3 0.010000 -1981.8658411 26 1 -0.010000 -1981.8658585 26 1 0.010000 -1981.8658592 26 2 -0.010000 -1981.8658673 26 2 0.010000 -1981.8658643 26 3 -0.010000 -1981.8658589 26 3 0.010000 -1981.8658601 27 1 -0.010000 -1981.8658660 27 1 0.010000 -1981.8658667 27 2 -0.010000 -1981.8658549 27 2 0.010000 -1981.8658556 27 3 -0.010000 -1981.8658592 27 3 0.010000 -1981.8658620 28 1 -0.010000 -1981.8658573 28 1 0.010000 -1981.8658599 28 2 -0.010000 -1981.8658575 28 2 0.010000 -1981.8658591 28 3 -0.010000 -1981.8658656 28 3 0.010000 -1981.8658670 29 1 -0.010000 -1981.8658662 29 1 0.010000 -1981.8658666 29 2 -0.010000 -1981.8658552 29 2 0.010000 -1981.8658570 29 3 -0.010000 -1981.8658622 29 3 0.010000 -1981.8658610 30 1 -0.010000 -1981.8658604 30 1 0.010000 -1981.8658575 30 2 -0.010000 -1981.8658601 30 2 0.010000 -1981.8658577 30 3 -0.010000 -1981.8658657 30 3 0.010000 -1981.8658669 31 1 -0.010000 -1981.8658579 31 1 0.010000 -1981.8658585 31 2 -0.010000 -1981.8658645 31 2 0.010000 -1981.8658643 31 3 -0.010000 -1981.8658588 31 3 0.010000 -1981.8658596 32 1 -0.010000 -1981.8658547 32 1 0.010000 -1981.8658573 32 2 -0.010000 -1981.8658609 32 2 0.010000 -1981.8658581 32 3 -0.010000 -1981.8658642 32 3 0.010000 -1981.8658660 33 1 -0.010000 -1981.8658652 33 1 0.010000 -1981.8658664 33 2 -0.010000 -1981.8658547 33 2 0.010000 -1981.8658527 33 3 -0.010000 -1981.8658628 33 3 0.010000 -1981.8658630 34 1 -0.010000 -1981.8658588 34 1 0.010000 -1981.8658585 34 2 -0.010000 -1981.8658648 34 2 0.010000 -1981.8658642 34 3 -0.010000 -1981.8658589 34 3 0.010000 -1981.8658599 35 1 -0.010000 -1981.8658573 35 1 0.010000 -1981.8658557 35 2 -0.010000 -1981.8658617 35 2 0.010000 -1981.8658591 35 3 -0.010000 -1981.8658649 35 3 0.010000 -1981.8658669 36 1 -0.010000 -1981.8658641 36 1 0.010000 -1981.8658675 36 2 -0.010000 -1981.8658583 36 2 0.010000 -1981.8658603 36 3 -0.010000 -1981.8658569 36 3 0.010000 -1981.8658581 37 1 -0.010000 -1981.8658587 37 1 0.010000 -1981.8658579 37 2 -0.010000 -1981.8658666 37 2 0.010000 -1981.8658654 37 3 -0.010000 -1981.8658577 37 3 0.010000 -1981.8658598 38 1 -0.010000 -1981.8658577 38 1 0.010000 -1981.8658546 38 2 -0.010000 -1981.8658610 38 2 0.010000 -1981.8658606 38 3 -0.010000 -1981.8658667 38 3 0.010000 -1981.8658659 39 1 -0.010000 -1981.8658678 39 1 0.010000 -1981.8658639 39 2 -0.010000 -1981.8658589 39 2 0.010000 -1981.8658591 39 3 -0.010000 -1981.8658579 39 3 0.010000 -1981.8658591 40 1 -0.010000 -1981.8658586 40 1 0.010000 -1981.8658591 40 2 -0.010000 -1981.8658643 40 2 0.010000 -1981.8658668 40 3 -0.010000 -1981.8658598 40 3 0.010000 -1981.8658564 41 1 -0.010000 -1981.8658450 41 1 0.010000 -1981.8658433 41 2 -0.010000 -1981.8658395 41 2 0.010000 -1981.8658395 41 3 -0.010000 -1981.8658479 41 3 0.010000 -1981.8658471 42 1 -0.010000 -1981.8658681 42 1 0.010000 -1981.8658541 42 2 -0.010000 -1981.8658488 42 2 0.010000 -1981.8658500 42 3 -0.010000 -1981.8658464 42 3 0.010000 -1981.8658479 43 1 -0.010000 -1981.8658354 43 1 0.010000 -1981.8658289 43 2 -0.010000 -1981.8658406 43 2 0.010000 -1981.8658490 43 3 -0.010000 -1981.8658571 43 3 0.010000 -1981.8658102 44 1 -0.010000 -1981.8657842 44 1 0.010000 -1981.8658448 44 2 -0.010000 -1981.8658568 44 2 0.010000 -1981.8658153 44 3 -0.010000 -1981.8657846 44 3 0.010000 -1981.8658563 45 1 -0.010000 -1981.8658391 45 1 0.010000 -1981.8658273 45 2 -0.010000 -1981.8658623 45 2 0.010000 -1981.8658529 45 3 -0.010000 -1981.8658392 45 3 0.010000 -1981.8658404 46 1 -0.010000 -1981.8658393 46 1 0.010000 -1981.8657869 46 2 -0.010000 -1981.8658542 46 2 0.010000 -1981.8658135 46 3 -0.010000 -1981.8658348 46 3 0.010000 -1981.8657898 47 1 -0.010000 -1981.8658260 47 1 0.010000 -1981.8658494 47 2 -0.010000 -1981.8658632 47 2 0.010000 -1981.8658503 47 3 -0.010000 -1981.8658517 47 3 0.010000 -1981.8658292 48 1 -0.010000 -1981.8658325 48 1 0.010000 -1981.8658350 48 2 -0.010000 -1981.8658602 48 2 0.010000 -1981.8658557 48 3 -0.010000 -1981.8658350 48 3 0.010000 -1981.8658453 49 1 -0.010000 -1981.8658556 49 1 0.010000 -1981.8658210 49 2 -0.010000 -1981.8658551 49 2 0.010000 -1981.8658603 49 3 -0.010000 -1981.8658481 49 3 0.010000 -1981.8658226 50 1 -0.010000 -1981.8658449 50 1 0.010000 -1981.8658363 50 2 -0.010000 -1981.8658408 50 2 0.010000 -1981.8658461 50 3 -0.010000 -1981.8658380 50 3 0.010000 -1981.8658460 51 1 -0.010000 -1981.8658637 51 1 0.010000 -1981.8658659 51 2 -0.010000 -1981.8658585 51 2 0.010000 -1981.8658555 51 3 -0.010000 -1981.8658418 51 3 0.010000 -1981.8658583 52 1 -0.010000 -1981.8658408 52 1 0.010000 -1981.8658441 52 2 -0.010000 -1981.8658668 52 2 0.010000 -1981.8658624 52 3 -0.010000 -1981.8658631 52 3 0.010000 -1981.8658626 53 1 -0.010000 -1981.8658554 53 1 0.010000 -1981.8658593 53 2 -0.010000 -1981.8658572 53 2 0.010000 -1981.8658624 53 3 -0.010000 -1981.8658616 53 3 0.010000 -1981.8658690 54 1 -0.010000 -1981.8658685 54 1 0.010000 -1981.8658614 54 2 -0.010000 -1981.8658586 54 2 0.010000 -1981.8658552 54 3 -0.010000 -1981.8658656 54 3 0.010000 -1981.8658579 55 1 -0.010000 -1981.8658551 55 1 0.010000 -1981.8658559 55 2 -0.010000 -1981.8658659 55 2 0.010000 -1981.8658591 55 3 -0.010000 -1981.8658612 55 3 0.010000 -1981.8658654 56 1 -0.010000 -1981.8658516 56 1 0.010000 -1981.8658501 56 2 -0.010000 -1981.8658628 56 2 0.010000 -1981.8658702 56 3 -0.010000 -1981.8658652 56 3 0.010000 -1981.8658666 57 1 -0.010000 -1981.8658622 57 1 0.010000 -1981.8658618 57 2 -0.010000 -1981.8658649 57 2 0.010000 -1981.8658677 57 3 -0.010000 -1981.8658544 57 3 0.010000 -1981.8658558 58 1 -0.010000 -1981.8658495 58 1 0.010000 -1981.8658513 58 2 -0.010000 -1981.8658666 58 2 0.010000 -1981.8658661 58 3 -0.010000 -1981.8658684 58 3 0.010000 -1981.8658621 59 1 -0.010000 -1981.8658554 59 1 0.010000 -1981.8658680 59 2 -0.010000 -1981.8658635 59 2 0.010000 -1981.8658683 59 3 -0.010000 -1981.8658480 59 3 0.010000 -1981.8658605 60 1 -0.010000 -1981.8658556 60 1 0.010000 -1981.8658530 60 2 -0.010000 -1981.8658602 60 2 0.010000 -1981.8658655 60 3 -0.010000 -1981.8658646 60 3 0.010000 -1981.8658652 61 1 -0.010000 -1981.8658656 61 1 0.010000 -1981.8658655 61 2 -0.010000 -1981.8658509 61 2 0.010000 -1981.8658556 61 3 -0.010000 -1981.8658666 61 3 0.010000 -1981.8658651 62 1 -0.010000 -1981.8658622 62 1 0.010000 -1981.8658612 62 2 -0.010000 -1981.8658656 62 2 0.010000 -1981.8658671 62 3 -0.010000 -1981.8658571 62 3 0.010000 -1981.8658554 ========================================= Done calculating TDDFT forces Excitation energy: 0.019846 Ha Ground state dissociation energy: -11.871847 Ha Total energy for optimization: -1981.865867 Ha df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df C -8.625013 -3.470068 -8.020375 0.000011 -0.000183 0.000241 df C -6.761631 -5.307485 -7.666952 -0.000360 0.000058 -0.000184 df C -4.865197 -4.946641 -5.863577 -0.000226 -0.000285 -0.000100 df C -4.817605 -2.748314 -4.383250 -0.000577 -0.000111 -0.000542 df C -6.724932 -0.936684 -4.720461 -0.000087 -0.000107 -0.000194 df C -8.605383 -1.284993 -6.537280 0.000054 0.000112 -0.000037 df C -2.772560 -2.267758 -2.481440 0.001204 0.000576 -0.000381 df C -2.784486 -3.844483 -0.361259 -0.001206 -0.002328 0.000031 df O -3.942361 -5.692421 0.395840 0.000631 -0.000116 -0.000484 df N -1.040255 -0.384391 -2.576684 -0.000873 -0.000555 -0.000065 df O -0.729548 -2.811590 1.754454 -0.000484 0.001037 0.000398 df N 1.392175 -4.053868 1.513561 0.000150 0.000307 0.000034 df C 3.398992 -3.196649 2.811432 -0.000162 0.000111 0.000204 df C 3.544252 -0.725859 4.070093 0.000312 0.000079 0.000141 df C 5.579897 -4.872505 2.739112 -0.000091 -0.000265 0.000469 df C 5.635530 0.844321 3.551141 0.000143 0.000212 0.000008 df C 5.876481 3.177788 4.743853 -0.000101 0.000236 -0.000083 df C 4.064525 3.943990 6.507552 -0.000101 0.000154 -0.000054 df C 1.985479 2.393120 7.036035 0.000040 0.000053 -0.000049 df C 1.691719 0.089699 5.797921 0.000135 0.000033 0.000061 df C 7.497118 -4.631647 4.592581 0.000051 -0.000116 -0.000006 df C 9.594771 -6.205047 4.550492 0.000084 -0.000006 -0.000038 df C 9.823115 -8.053961 2.669796 0.000317 0.000076 -0.000151 df C 7.925502 -8.340775 0.843244 0.000107 -0.000161 0.000059 df C 5.820279 -6.779239 0.868630 -0.000093 -0.000214 0.000180 df H -10.093025 -3.739149 -9.440114 -0.000035 0.000151 -0.000065 df H -6.772334 -7.020177 -8.812195 -0.000034 -0.000035 -0.000139 df H -3.397894 -6.372232 -5.617555 -0.000130 -0.000076 -0.000072 df H -6.726740 0.752634 -3.543479 -0.000019 -0.000092 0.000062 df H -10.062394 0.149985 -6.785214 0.000145 0.000119 -0.000061 df H 7.036602 0.243315 2.165660 -0.000031 0.000006 -0.000041 df H 7.477631 4.394302 4.303509 -0.000130 0.000138 -0.000086 df H 4.264696 5.757381 7.463676 -0.000061 0.000104 -0.000014 df H 0.580033 2.992286 8.417706 0.000017 0.000032 -0.000051 df H 0.070668 -1.103827 6.209667 0.000082 0.000129 -0.000096 df H 7.288444 -3.243923 6.095155 -0.000169 -0.000096 -0.000059 df H 11.049830 -6.014855 5.992697 0.000040 0.000058 -0.000105 df H 11.476701 -9.278545 2.629005 0.000154 0.000018 0.000038 df H 8.119296 -9.770869 -0.624248 0.000195 -0.000013 -0.000060 df H 4.376088 -6.943364 -0.583580 -0.000025 -0.000126 0.000171 df C -0.513339 0.174428 -7.186111 0.000085 -0.000001 0.000040 df N -1.206965 1.228494 -4.683924 0.000701 -0.000062 -0.000075 df S 0.450907 3.909548 -3.962662 0.000324 -0.000421 0.002344 df C -1.266894 5.069549 -1.322797 -0.003032 0.002076 -0.003587 df C 0.054317 5.651869 0.882350 0.000590 0.000469 -0.000062 df C -1.248083 6.722022 2.910794 0.002616 0.002034 0.002251 df C -3.854852 7.185364 2.793204 -0.001170 0.000645 0.001124 df C -5.136639 6.579121 0.543042 -0.000127 0.000222 -0.000511 df C -3.861877 5.542567 -1.513605 0.001729 -0.000259 0.001277 df C -5.246116 8.281826 5.009774 0.000429 -0.000265 -0.000400 df O 0.059567 5.595934 -6.132261 -0.000111 0.000151 -0.000823 df O 3.060053 3.431303 -3.167454 -0.000166 0.000220 0.000029 df H 1.063036 -1.166215 -7.015879 -0.000200 -0.000260 -0.000371 df H 0.031391 1.732541 -8.433180 0.000355 0.000170 0.000382 df H -2.164095 -0.775188 -7.995165 -0.000037 0.000339 -0.000214 df H 2.064269 5.238487 1.015466 0.000072 -0.000368 -0.000069 df H -0.217943 7.165910 4.639515 0.000020 -0.000138 -0.000069 df H -7.167946 6.907223 0.416792 -0.000090 0.000026 0.000314 df H -4.877884 5.093640 -3.250412 -0.000630 -0.000239 -0.000625 df H -7.030805 7.272158 5.336674 0.000130 -0.000261 -0.000034 df H -5.730098 10.274796 4.671122 0.000009 -0.000235 0.000074 df H -4.108470 8.187122 6.739571 0.000050 -0.000076 0.000085 Cartesian Hessian Update Hessian Updated using BFGS Update ** GEOMETRY OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 24 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 C -4.564160 -1.836281 -4.244200 2 C -3.578101 -2.808600 -4.057176 3 C -2.574552 -2.617650 -3.102871 4 C -2.549367 -1.454345 -2.319516 5 C -3.558681 -0.495672 -2.497961 6 C -4.553773 -0.679989 -3.459380 7 C -1.467175 -1.200046 -1.313122 8 C -1.473486 -2.034413 -0.191170 9 O -2.086208 -3.012299 0.209470 10 N -0.550479 -0.203411 -1.363522 11 O -0.386060 -1.487829 0.928417 12 N 0.736707 -2.145215 0.800942 13 C 1.798669 -1.691594 1.487746 14 C 1.875538 -0.384108 2.153800 15 C 2.952754 -2.578419 1.449476 16 C 2.982194 0.446795 1.879183 17 C 3.109700 1.681613 2.510339 18 C 2.150854 2.087070 3.443648 19 C 1.050670 1.266384 3.723309 20 C 0.895219 0.047467 3.068127 21 C 3.967304 -2.450962 2.430289 22 C 5.077334 -3.283569 2.408017 23 C 5.198169 -4.261973 1.412795 24 C 4.193995 -4.413748 0.446226 25 C 3.079959 -3.587419 0.459659 26 H -5.340999 -1.978673 -4.995493 27 H -3.583765 -3.714918 -4.663213 28 H -1.798088 -3.372040 -2.972682 29 H -3.559638 0.398277 -1.875129 30 H -5.324790 0.079369 -3.590581 31 H 3.723610 0.128757 1.146018 32 H 3.956992 2.325364 2.277319 33 H 2.256780 3.046675 3.949607 34 H 0.306940 1.583450 4.454458 35 H 0.037396 -0.584120 3.286014 36 H 3.856878 -1.716610 3.225417 37 H 5.847318 -3.182924 3.171199 38 H 6.073209 -4.909995 1.391209 39 H 4.296546 -5.170521 -0.330338 40 H 2.315726 -3.674270 -0.308817 41 C -0.271647 0.092303 -3.802726 42 N -0.638698 0.650091 -2.478626 43 S 0.238610 2.068844 -2.096951 44 C -0.670411 2.682690 -0.699994 45 C 0.028743 2.990840 0.466919 46 C -0.660457 3.557141 1.540326 47 C -2.039900 3.802331 1.478100 48 C -2.718193 3.481521 0.287366 49 C -2.043617 2.933000 -0.800965 50 C -2.776125 4.382554 2.651058 51 O 0.031521 2.961241 -3.245053 52 O 1.619310 1.815767 -1.676145 53 H 0.562535 -0.617134 -3.712643 54 H 0.016611 0.916821 -4.462647 55 H -1.145190 -0.410212 -4.230859 56 H 1.092364 2.772088 0.537361 57 H -0.115331 3.792036 2.455126 58 H -3.793113 3.655145 0.220557 59 H -2.581265 2.695438 -1.720044 60 H -3.720542 3.848260 2.824046 61 H -3.032237 5.437188 2.471852 62 H -2.174109 4.332438 3.566428 ---------------------------------------------------------------------- Energy is -11.852000503 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 24 -1981.8658672 -0.0000572 0.003587 0.001922 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ cubic simple grid used for COSMO Total Energy Binding E Cnvgnce Time Iter Ef -1981.885657Ha -11.8717904Ha 7.65E-03 11979.2m 1 Ef -1981.885469Ha -11.8716022Ha 6.17E-03 11979.4m 2 Ef -1981.885899Ha -11.8720318Ha 1.52E-03 11979.7m 3 Ef -1981.885680Ha -11.8718134Ha 9.32E-04 11980.0m 4 Ef -1981.885660Ha -11.8717934Ha 4.22E-04 11980.3m 5 Ef -1981.885659Ha -11.8717926Ha 2.49E-04 11980.6m 6 Ef -1981.885663Ha -11.8717960Ha 2.42E-05 11980.7m 7 Ef -1981.885663Ha -11.8717962Ha 1.26E-05 11980.9m 8 Ef -1981.885663Ha -11.8717963Ha 4.39E-06 11981.0m 9 Message: SCF converged Smearing energy -kTS_e= -0.000003Ha Energy of Highest Occupied Molecular Orbital: -0.18058Ha -4.914eV Energy of Lowest Unoccupied Molecular Orbital: -0.16112Ha -4.384eV HOMO is orbital number 134 LUMO is orbital number 135 state eigenvalue occupation (au) (ev) 1 + 1 a -88.237746 -2401.072 2.000 2 + 2 a -18.803383 -511.666 2.000 3 + 3 a -18.800076 -511.576 2.000 4 + 4 a -18.767204 -510.682 2.000 5 + 5 a -18.765917 -510.647 2.000 6 + 6 a -14.081227 -383.170 2.000 7 + 7 a -14.073229 -382.952 2.000 8 + 8 a -14.028417 -381.733 2.000 9 + 9 a -10.039596 -273.191 2.000 10 + 10 a -9.977046 -271.489 2.000 11 + 11 a -9.925527 -270.087 2.000 12 + 12 a -9.924202 -270.051 2.000 13 + 13 a -9.918275 -269.890 2.000 14 + 14 a -9.915426 -269.813 2.000 15 + 15 a -9.907687 -269.602 2.000 16 + 16 a -9.906647 -269.574 2.000 17 + 17 a -9.902693 -269.466 2.000 18 + 18 a -9.902131 -269.451 2.000 19 + 19 a -9.902107 -269.450 2.000 20 + 20 a -9.896457 -269.296 2.000 21 + 21 a -9.895902 -269.281 2.000 22 + 22 a -9.895717 -269.276 2.000 23 + 23 a -9.895580 -269.273 2.000 24 + 24 a -9.894348 -269.239 2.000 25 + 25 a -9.894279 -269.237 2.000 26 + 26 a -9.893350 -269.212 2.000 27 + 27 a -9.884985 -268.984 2.000 28 + 28 a -9.883915 -268.955 2.000 29 + 29 a -9.883537 -268.945 2.000 30 + 30 a -9.882907 -268.928 2.000 31 + 31 a -9.882655 -268.921 2.000 32 + 32 a -9.881662 -268.894 2.000 33 + 33 a -9.881387 -268.886 2.000 34 + 34 a -9.881182 -268.881 2.000 35 + 35 a -9.880665 -268.867 2.000 36 + 36 a -9.880069 -268.850 2.000 37 + 37 a -9.876648 -268.757 2.000 38 + 38 a -7.840558 -213.353 2.000 39 + 39 a -5.861392 -159.497 2.000 40 + 40 a -5.860081 -159.461 2.000 41 + 41 a -5.858896 -159.429 2.000 42 + 42 a -1.043284 -28.389 2.000 43 + 43 a -1.031032 -28.056 2.000 44 + 44 a -0.992166 -26.998 2.000 45 + 45 a -0.956523 -26.028 2.000 46 + 46 a -0.933282 -25.396 2.000 47 + 47 a -0.824503 -22.436 2.000 48 + 48 a -0.803029 -21.852 2.000 49 + 49 a -0.800265 -21.776 2.000 50 + 50 a -0.790414 -21.508 2.000 51 + 51 a -0.776024 -21.117 2.000 52 + 52 a -0.753486 -20.503 2.000 53 + 53 a -0.730986 -19.891 2.000 54 + 54 a -0.715399 -19.467 2.000 55 + 55 a -0.692575 -18.846 2.000 56 + 56 a -0.690072 -18.778 2.000 57 + 57 a -0.688121 -18.725 2.000 58 + 58 a -0.678650 -18.467 2.000 59 + 59 a -0.677340 -18.431 2.000 60 + 60 a -0.674607 -18.357 2.000 61 + 61 a -0.671276 -18.266 2.000 62 + 62 a -0.661894 -18.011 2.000 63 + 63 a -0.630571 -17.159 2.000 64 + 64 a -0.586146 -15.950 2.000 65 + 65 a -0.576238 -15.680 2.000 66 + 66 a -0.567764 -15.450 2.000 67 + 67 a -0.566287 -15.409 2.000 68 + 68 a -0.560780 -15.260 2.000 69 + 69 a -0.550106 -14.969 2.000 70 + 70 a -0.545913 -14.855 2.000 71 + 71 a -0.537045 -14.614 2.000 72 + 72 a -0.535525 -14.572 2.000 73 + 73 a -0.513951 -13.985 2.000 74 + 74 a -0.511189 -13.910 2.000 75 + 75 a -0.497388 -13.535 2.000 76 + 76 a -0.484521 -13.185 2.000 77 + 77 a -0.478238 -13.014 2.000 78 + 78 a -0.472134 -12.847 2.000 79 + 79 a -0.465597 -12.670 2.000 80 + 80 a -0.454093 -12.356 2.000 81 + 81 a -0.446487 -12.150 2.000 82 + 82 a -0.437495 -11.905 2.000 83 + 83 a -0.434194 -11.815 2.000 84 + 84 a -0.430946 -11.727 2.000 85 + 85 a -0.428421 -11.658 2.000 86 + 86 a -0.423007 -11.511 2.000 87 + 87 a -0.418433 -11.386 2.000 88 + 88 a -0.413511 -11.252 2.000 89 + 89 a -0.409140 -11.133 2.000 90 + 90 a -0.405661 -11.039 2.000 91 + 91 a -0.401358 -10.922 2.000 92 + 92 a -0.398901 -10.855 2.000 93 + 93 a -0.397635 -10.820 2.000 94 + 94 a -0.391495 -10.653 2.000 95 + 95 a -0.388817 -10.580 2.000 96 + 96 a -0.383668 -10.440 2.000 97 + 97 a -0.383318 -10.431 2.000 98 + 98 a -0.380670 -10.359 2.000 99 + 99 a -0.378766 -10.307 2.000 100 + 100 a -0.377176 -10.263 2.000 101 + 101 a -0.372711 -10.142 2.000 102 + 102 a -0.371035 -10.096 2.000 103 + 103 a -0.364668 -9.923 2.000 104 + 104 a -0.352967 -9.605 2.000 105 + 105 a -0.345437 -9.400 2.000 106 + 106 a -0.344389 -9.371 2.000 107 + 107 a -0.340258 -9.259 2.000 108 + 108 a -0.333067 -9.063 2.000 109 + 109 a -0.330530 -8.994 2.000 110 + 110 a -0.330001 -8.980 2.000 111 + 111 a -0.327369 -8.908 2.000 112 + 112 a -0.321237 -8.741 2.000 113 + 113 a -0.316649 -8.616 2.000 114 + 114 a -0.316279 -8.606 2.000 115 + 115 a -0.310345 -8.445 2.000 116 + 116 a -0.308303 -8.389 2.000 117 + 117 a -0.304711 -8.292 2.000 118 + 118 a -0.301455 -8.203 2.000 119 + 119 a -0.298398 -8.120 2.000 120 + 120 a -0.297687 -8.100 2.000 121 + 121 a -0.291787 -7.940 2.000 122 + 122 a -0.285786 -7.777 2.000 123 + 123 a -0.278368 -7.575 2.000 124 + 124 a -0.259850 -7.071 2.000 125 + 125 a -0.248946 -6.774 2.000 126 + 126 a -0.245323 -6.676 2.000 127 + 127 a -0.244317 -6.648 2.000 128 + 128 a -0.242023 -6.586 2.000 129 + 129 a -0.234652 -6.385 2.000 130 + 130 a -0.232313 -6.322 2.000 131 + 131 a -0.230166 -6.263 2.000 132 + 132 a -0.227546 -6.192 2.000 133 + 133 a -0.213151 -5.800 2.000 134 + 134 a -0.180580 -4.914 2.000 135 + 135 a -0.161125 -4.384 0.000 136 + 136 a -0.078509 -2.136 0.000 137 + 137 a -0.075366 -2.051 0.000 138 + 138 a -0.063434 -1.726 0.000 139 + 139 a -0.055284 -1.504 0.000 140 + 140 a -0.053851 -1.465 0.000 141 + 141 a -0.046810 -1.274 0.000 142 + 142 a -0.042997 -1.170 0.000 143 + 143 a -0.030848 -0.839 0.000 144 + 144 a -0.017227 -0.469 0.000 145 + 145 a 0.005297 0.144 0.000 Orbital occupation is: 134 a ( 2) Total number electrons: 268.0 Optical excitations Iteration: 1, roots left: 2, convergence: 2.00E+00 at root: 1, time: 11981.4m Iteration: 2, roots left: 2, convergence: 1.71E-04 at root: 2, time: 11981.5m Iteration: 3, roots left: 1, convergence: 1.69E-05 at root: 2, time: 11981.6m Iteration: 4, roots left: 0, convergence: 5.17E-06 at root: 2, time: 11981.7m TDDFT excitations singlet_alda Summary of 2 lowest TDDFT excitations: singlet_alda From To TD-ex[eV] KS-ex[eV] TD-ex[nm] KS-ex[nm] [Ha] f_osc 134 -> 135 0.54 0.53 2304. 2342. 0.019777 0.000064 133 -> 135 1.45 1.42 854. 876. 0.053376 0.000522 df binding energy -11.8520192Ha -322.50999eV -7437.403kcal/mol Energy components: Sum of atomic energies = -1970.0138667Ha Kinetic = -16.8537152Ha Electrostatic = -2.7816667Ha Exchange-correlation = 4.5434695Ha Spin polarization = 3.2201162Ha TDDFT excitation energy = 0.0197769Ha Total Energy Binding E Time Iter Ef -1981.865886Ha -11.8520192Ha 11981.8m 10 Df binding energy extrapolated to T=0K -11.8520179 Ha -322.50995 eV Diel. energy -0.033137 -0.033137 ============================================================================= DMol3/COSMO Results cosmo energy [Hartree atomic units] [eV] [kcal/mol] Total energy = -1981.865886 Total energy + OC corr. = -1981.865886 Dielectric (solvation) energy = -0.033137 -0.902 -20.79 Diel. energy + OC corr. = -0.033137 -0.902 -20.79 Surface area of cavity [au] = 1669.726 Total Volume of cavity [au] = 3718.092 Surface area of cavity [A**2] = 467.571037 Total Volume of cavity [A**3] = 550.964410 screening charge cosmo = -0.00000 corrected total = -0.00000 ============================================================================= Calculating forces for TDDFT excitation with energy 0.019777 Ha Using finite displacements Atom Coordinate Displ. (a0) Energy (Ha) 1 1 -0.010000 -1981.8658649 1 1 0.010000 -1981.8658667 1 2 -0.010000 -1981.8658606 1 2 0.010000 -1981.8658572 1 3 -0.010000 -1981.8658680 1 3 0.010000 -1981.8658701 2 1 -0.010000 -1981.8658658 2 1 0.010000 -1981.8658689 2 2 -0.010000 -1981.8658530 2 2 0.010000 -1981.8658586 2 3 -0.010000 -1981.8658690 2 3 0.010000 -1981.8658680 3 1 -0.010000 -1981.8658574 3 1 0.010000 -1981.8658627 3 2 -0.010000 -1981.8658553 3 2 0.010000 -1981.8658605 3 3 -0.010000 -1981.8658640 3 3 0.010000 -1981.8658664 4 1 -0.010000 -1981.8658581 4 1 0.010000 -1981.8658668 4 2 -0.010000 -1981.8658568 4 2 0.010000 -1981.8658591 4 3 -0.010000 -1981.8658612 4 3 0.010000 -1981.8658693 5 1 -0.010000 -1981.8658625 5 1 0.010000 -1981.8658616 5 2 -0.010000 -1981.8658583 5 2 0.010000 -1981.8658553 5 3 -0.010000 -1981.8658579 5 3 0.010000 -1981.8658635 6 1 -0.010000 -1981.8658594 6 1 0.010000 -1981.8658608 6 2 -0.010000 -1981.8658572 6 2 0.010000 -1981.8658571 6 3 -0.010000 -1981.8658645 6 3 0.010000 -1981.8658647 7 1 -0.010000 -1981.8658623 7 1 0.010000 -1981.8658545 7 2 -0.010000 -1981.8658627 7 2 0.010000 -1981.8658623 7 3 -0.010000 -1981.8658567 7 3 0.010000 -1981.8658618 8 1 -0.010000 -1981.8658653 8 1 0.010000 -1981.8658756 8 2 -0.010000 -1981.8658173 8 2 0.010000 -1981.8657996 8 3 -0.010000 -1981.8658572 8 3 0.010000 -1981.8658683 9 1 -0.010000 -1981.8658760 9 1 0.010000 -1981.8658728 9 2 -0.010000 -1981.8658517 9 2 0.010000 -1981.8658694 9 3 -0.010000 -1981.8658775 9 3 0.010000 -1981.8658801 10 1 -0.010000 -1981.8658648 10 1 0.010000 -1981.8658693 10 2 -0.010000 -1981.8658603 10 2 0.010000 -1981.8658702 10 3 -0.010000 -1981.8658731 10 3 0.010000 -1981.8658724 11 1 -0.010000 -1981.8658594 11 1 0.010000 -1981.8658686 11 2 -0.010000 -1981.8658830 11 2 0.010000 -1981.8658665 11 3 -0.010000 -1981.8658838 11 3 0.010000 -1981.8658734 12 1 -0.010000 -1981.8658499 12 1 0.010000 -1981.8658490 12 2 -0.010000 -1981.8658722 12 2 0.010000 -1981.8658686 12 3 -0.010000 -1981.8658783 12 3 0.010000 -1981.8658729 13 1 -0.010000 -1981.8658513 13 1 0.010000 -1981.8658551 13 2 -0.010000 -1981.8658566 13 2 0.010000 -1981.8658576 13 3 -0.010000 -1981.8658738 13 3 0.010000 -1981.8658608 14 1 -0.010000 -1981.8658635 14 1 0.010000 -1981.8658580 14 2 -0.010000 -1981.8658633 14 2 0.010000 -1981.8658599 14 3 -0.010000 -1981.8658709 14 3 0.010000 -1981.8658674 15 1 -0.010000 -1981.8658521 15 1 0.010000 -1981.8658554 15 2 -0.010000 -1981.8658562 15 2 0.010000 -1981.8658573 15 3 -0.010000 -1981.8658573 15 3 0.010000 -1981.8658638 16 1 -0.010000 -1981.8658611 16 1 0.010000 -1981.8658578 16 2 -0.010000 -1981.8658604 16 2 0.010000 -1981.8658552 16 3 -0.010000 -1981.8658652 16 3 0.010000 -1981.8658657 17 1 -0.010000 -1981.8658570 17 1 0.010000 -1981.8658582 17 2 -0.010000 -1981.8658581 17 2 0.010000 -1981.8658529 17 3 -0.010000 -1981.8658664 17 3 0.010000 -1981.8658674 18 1 -0.010000 -1981.8658599 18 1 0.010000 -1981.8658612 18 2 -0.010000 -1981.8658566 18 2 0.010000 -1981.8658541 18 3 -0.010000 -1981.8658657 18 3 0.010000 -1981.8658664 19 1 -0.010000 -1981.8658580 19 1 0.010000 -1981.8658579 19 2 -0.010000 -1981.8658588 19 2 0.010000 -1981.8658575 19 3 -0.010000 -1981.8658641 19 3 0.010000 -1981.8658655 20 1 -0.010000 -1981.8658603 20 1 0.010000 -1981.8658572 20 2 -0.010000 -1981.8658585 20 2 0.010000 -1981.8658579 20 3 -0.010000 -1981.8658694 20 3 0.010000 -1981.8658677 21 1 -0.010000 -1981.8658612 21 1 0.010000 -1981.8658588 21 2 -0.010000 -1981.8658625 21 2 0.010000 -1981.8658642 21 3 -0.010000 -1981.8658607 21 3 0.010000 -1981.8658605 22 1 -0.010000 -1981.8658577 22 1 0.010000 -1981.8658561 22 2 -0.010000 -1981.8658643 22 2 0.010000 -1981.8658659 22 3 -0.010000 -1981.8658602 22 3 0.010000 -1981.8658594 23 1 -0.010000 -1981.8658600 23 1 0.010000 -1981.8658546 23 2 -0.010000 -1981.8658609 23 2 0.010000 -1981.8658587 23 3 -0.010000 -1981.8658579 23 3 0.010000 -1981.8658607 24 1 -0.010000 -1981.8658587 24 1 0.010000 -1981.8658603 24 2 -0.010000 -1981.8658594 24 2 0.010000 -1981.8658629 24 3 -0.010000 -1981.8658587 24 3 0.010000 -1981.8658571 25 1 -0.010000 -1981.8658568 25 1 0.010000 -1981.8658551 25 2 -0.010000 -1981.8658646 25 2 0.010000 -1981.8658681 25 3 -0.010000 -1981.8658612 25 3 0.010000 -1981.8658591 26 1 -0.010000 -1981.8658759 26 1 0.010000 -1981.8658762 26 2 -0.010000 -1981.8658847 26 2 0.010000 -1981.8658814 26 3 -0.010000 -1981.8658763 26 3 0.010000 -1981.8658771 27 1 -0.010000 -1981.8658816 27 1 0.010000 -1981.8658845 27 2 -0.010000 -1981.8658718 27 2 0.010000 -1981.8658730 27 3 -0.010000 -1981.8658765 27 3 0.010000 -1981.8658792 28 1 -0.010000 -1981.8658745 28 1 0.010000 -1981.8658771 28 2 -0.010000 -1981.8658746 28 2 0.010000 -1981.8658765 28 3 -0.010000 -1981.8658826 28 3 0.010000 -1981.8658844 29 1 -0.010000 -1981.8658835 29 1 0.010000 -1981.8658836 29 2 -0.010000 -1981.8658718 29 2 0.010000 -1981.8658748 29 3 -0.010000 -1981.8658793 29 3 0.010000 -1981.8658783 30 1 -0.010000 -1981.8658777 30 1 0.010000 -1981.8658746 30 2 -0.010000 -1981.8658776 30 2 0.010000 -1981.8658747 30 3 -0.010000 -1981.8658827 30 3 0.010000 -1981.8658843 31 1 -0.010000 -1981.8658755 31 1 0.010000 -1981.8658754 31 2 -0.010000 -1981.8658818 31 2 0.010000 -1981.8658814 31 3 -0.010000 -1981.8658760 31 3 0.010000 -1981.8658767 32 1 -0.010000 -1981.8658721 32 1 0.010000 -1981.8658743 32 2 -0.010000 -1981.8658784 32 2 0.010000 -1981.8658751 32 3 -0.010000 -1981.8658813 32 3 0.010000 -1981.8658833 33 1 -0.010000 -1981.8658823 33 1 0.010000 -1981.8658837 33 2 -0.010000 -1981.8658719 33 2 0.010000 -1981.8658699 33 3 -0.010000 -1981.8658797 33 3 0.010000 -1981.8658805 34 1 -0.010000 -1981.8658762 34 1 0.010000 -1981.8658756 34 2 -0.010000 -1981.8658818 34 2 0.010000 -1981.8658816 34 3 -0.010000 -1981.8658760 34 3 0.010000 -1981.8658772 35 1 -0.010000 -1981.8658746 35 1 0.010000 -1981.8658728 35 2 -0.010000 -1981.8658787 35 2 0.010000 -1981.8658765 35 3 -0.010000 -1981.8658821 35 3 0.010000 -1981.8658841 36 1 -0.010000 -1981.8658815 36 1 0.010000 -1981.8658845 36 2 -0.010000 -1981.8658753 36 2 0.010000 -1981.8658777 36 3 -0.010000 -1981.8658742 36 3 0.010000 -1981.8658752 37 1 -0.010000 -1981.8658763 37 1 0.010000 -1981.8658748 37 2 -0.010000 -1981.8658840 37 2 0.010000 -1981.8658824 37 3 -0.010000 -1981.8658749 37 3 0.010000 -1981.8658769 38 1 -0.010000 -1981.8658752 38 1 0.010000 -1981.8658715 38 2 -0.010000 -1981.8658782 38 2 0.010000 -1981.8658778 38 3 -0.010000 -1981.8658837 38 3 0.010000 -1981.8658833 39 1 -0.010000 -1981.8658850 39 1 0.010000 -1981.8658810 39 2 -0.010000 -1981.8658760 39 2 0.010000 -1981.8658765 39 3 -0.010000 -1981.8658750 39 3 0.010000 -1981.8658765 40 1 -0.010000 -1981.8658758 40 1 0.010000 -1981.8658764 40 2 -0.010000 -1981.8658829 40 2 0.010000 -1981.8658842 40 3 -0.010000 -1981.8658771 40 3 0.010000 -1981.8658735 41 1 -0.010000 -1981.8658630 41 1 0.010000 -1981.8658599 41 2 -0.010000 -1981.8658573 41 2 0.010000 -1981.8658561 41 3 -0.010000 -1981.8658661 41 3 0.010000 -1981.8658633 42 1 -0.010000 -1981.8658844 42 1 0.010000 -1981.8658721 42 2 -0.010000 -1981.8658683 42 2 0.010000 -1981.8658649 42 3 -0.010000 -1981.8658625 42 3 0.010000 -1981.8658663 43 1 -0.010000 -1981.8658482 43 1 0.010000 -1981.8658507 43 2 -0.010000 -1981.8658615 43 2 0.010000 -1981.8658622 43 3 -0.010000 -1981.8658624 43 3 0.010000 -1981.8658394 44 1 -0.010000 -1981.8658642 44 1 0.010000 -1981.8658480 44 2 -0.010000 -1981.8658734 44 2 0.010000 -1981.8658802 44 3 -0.010000 -1981.8658605 44 3 0.010000 -1981.8658609 45 1 -0.010000 -1981.8658496 45 1 0.010000 -1981.8658511 45 2 -0.010000 -1981.8658807 45 2 0.010000 -1981.8658690 45 3 -0.010000 -1981.8658531 45 3 0.010000 -1981.8658606 46 1 -0.010000 -1981.8658485 46 1 0.010000 -1981.8658598 46 2 -0.010000 -1981.8658681 46 2 0.010000 -1981.8658818 46 3 -0.010000 -1981.8658419 46 3 0.010000 -1981.8658645 47 1 -0.010000 -1981.8658480 47 1 0.010000 -1981.8658617 47 2 -0.010000 -1981.8658787 47 2 0.010000 -1981.8658692 47 3 -0.010000 -1981.8658662 47 3 0.010000 -1981.8658491 48 1 -0.010000 -1981.8658511 48 1 0.010000 -1981.8658509 48 2 -0.010000 -1981.8658786 48 2 0.010000 -1981.8658717 48 3 -0.010000 -1981.8658576 48 3 0.010000 -1981.8658571 49 1 -0.010000 -1981.8658638 49 1 0.010000 -1981.8658479 49 2 -0.010000 -1981.8658743 49 2 0.010000 -1981.8658776 49 3 -0.010000 -1981.8658622 49 3 0.010000 -1981.8658481 50 1 -0.010000 -1981.8658604 50 1 0.010000 -1981.8658552 50 2 -0.010000 -1981.8658591 50 2 0.010000 -1981.8658622 50 3 -0.010000 -1981.8658574 50 3 0.010000 -1981.8658610 51 1 -0.010000 -1981.8658819 51 1 0.010000 -1981.8658821 51 2 -0.010000 -1981.8658716 51 2 0.010000 -1981.8658767 51 3 -0.010000 -1981.8658646 51 3 0.010000 -1981.8658698 52 1 -0.010000 -1981.8658606 52 1 0.010000 -1981.8658590 52 2 -0.010000 -1981.8658838 52 2 0.010000 -1981.8658798 52 3 -0.010000 -1981.8658830 52 3 0.010000 -1981.8658773 53 1 -0.010000 -1981.8658731 53 1 0.010000 -1981.8658762 53 2 -0.010000 -1981.8658740 53 2 0.010000 -1981.8658801 53 3 -0.010000 -1981.8658784 53 3 0.010000 -1981.8658868 54 1 -0.010000 -1981.8658854 54 1 0.010000 -1981.8658789 54 2 -0.010000 -1981.8658751 54 2 0.010000 -1981.8658730 54 3 -0.010000 -1981.8658833 54 3 0.010000 -1981.8658746 55 1 -0.010000 -1981.8658720 55 1 0.010000 -1981.8658733 55 2 -0.010000 -1981.8658832 55 2 0.010000 -1981.8658762 55 3 -0.010000 -1981.8658783 55 3 0.010000 -1981.8658827 56 1 -0.010000 -1981.8658698 56 1 0.010000 -1981.8658663 56 2 -0.010000 -1981.8658798 56 2 0.010000 -1981.8658877 56 3 -0.010000 -1981.8658820 56 3 0.010000 -1981.8658843 57 1 -0.010000 -1981.8658816 57 1 0.010000 -1981.8658759 57 2 -0.010000 -1981.8658837 57 2 0.010000 -1981.8658832 57 3 -0.010000 -1981.8658764 57 3 0.010000 -1981.8658683 58 1 -0.010000 -1981.8658666 58 1 0.010000 -1981.8658686 58 2 -0.010000 -1981.8658837 58 2 0.010000 -1981.8658834 58 3 -0.010000 -1981.8658853 58 3 0.010000 -1981.8658796 59 1 -0.010000 -1981.8658742 59 1 0.010000 -1981.8658835 59 2 -0.010000 -1981.8658817 59 2 0.010000 -1981.8658846 59 3 -0.010000 -1981.8658686 59 3 0.010000 -1981.8658742 60 1 -0.010000 -1981.8658734 60 1 0.010000 -1981.8658696 60 2 -0.010000 -1981.8658776 60 2 0.010000 -1981.8658825 60 3 -0.010000 -1981.8658816 60 3 0.010000 -1981.8658827 61 1 -0.010000 -1981.8658827 61 1 0.010000 -1981.8658828 61 2 -0.010000 -1981.8658682 61 2 0.010000 -1981.8658727 61 3 -0.010000 -1981.8658840 61 3 0.010000 -1981.8658822 62 1 -0.010000 -1981.8658792 62 1 0.010000 -1981.8658786 62 2 -0.010000 -1981.8658827 62 2 0.010000 -1981.8658845 62 3 -0.010000 -1981.8658738 62 3 0.010000 -1981.8658731 ========================================= Done calculating TDDFT forces Excitation energy: 0.019777 Ha Ground state dissociation energy: -11.871796 Ha Total energy for optimization: -1981.865886 Ha df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df C -8.624940 -3.470082 -8.020445 -0.000095 0.000170 -0.000103 df C -6.760570 -5.307000 -7.667409 -0.000157 -0.000282 0.000050 df C -4.864660 -4.946139 -5.863451 -0.000261 -0.000261 -0.000117 df C -4.817348 -2.748038 -4.382429 -0.000437 -0.000112 -0.000408 df C -6.724714 -0.936379 -4.720720 0.000047 0.000152 -0.000279 df C -8.605947 -1.285501 -6.536834 -0.000075 0.000006 -0.000006 df C -2.772840 -2.267331 -2.480266 0.000390 0.000017 -0.000254 df C -2.782564 -3.842578 -0.360179 -0.000518 0.000885 -0.000553 df O -3.943136 -5.691194 0.396576 0.000157 -0.000884 -0.000133 df N -1.039075 -0.384531 -2.577157 -0.000224 -0.000492 0.000036 df O -0.729643 -2.813413 1.754199 -0.000456 0.000826 0.000523 df N 1.392310 -4.055373 1.512169 0.000042 0.000182 0.000269 df C 3.398367 -3.197051 2.811482 -0.000189 -0.000051 0.000646 df C 3.543597 -0.725791 4.069861 0.000272 0.000168 0.000174 df C 5.580055 -4.871638 2.738549 -0.000166 -0.000051 -0.000324 df C 5.635399 0.844252 3.550985 0.000169 0.000256 -0.000024 df C 5.876886 3.177467 4.744190 -0.000059 0.000259 -0.000048 df C 4.064813 3.943568 6.507836 -0.000069 0.000125 -0.000032 df C 1.985342 2.393097 7.035972 0.000004 0.000064 -0.000071 df C 1.691426 0.089679 5.797975 0.000154 0.000033 0.000084 df C 7.497424 -4.631072 4.592372 0.000121 -0.000084 0.000009 df C 9.594498 -6.205356 4.551026 0.000082 -0.000083 0.000040 df C 9.822605 -8.054037 2.670057 0.000271 0.000109 -0.000139 df C 7.925093 -8.340665 0.843247 -0.000081 -0.000175 0.000082 df C 5.820565 -6.778405 0.867881 0.000082 -0.000178 0.000103 df H -10.092942 -3.739342 -9.440000 -0.000011 0.000167 -0.000042 df H -6.772465 -7.020230 -8.811914 -0.000144 -0.000061 -0.000135 df H -3.397636 -6.372104 -5.617496 -0.000127 -0.000097 -0.000089 df H -6.726618 0.752676 -3.543614 -0.000002 -0.000148 0.000050 df H -10.062552 0.149865 -6.785164 0.000156 0.000143 -0.000080 df H 7.036843 0.243377 2.165772 0.000006 0.000020 -0.000035 df H 7.477959 4.394146 4.303616 -0.000112 0.000167 -0.000104 df H 4.264800 5.757131 7.463593 -0.000067 0.000101 -0.000036 df H 0.580058 2.992131 8.417783 0.000028 0.000013 -0.000059 df H 0.070580 -1.104121 6.209824 0.000086 0.000110 -0.000100 df H 7.288857 -3.243785 6.095334 -0.000152 -0.000116 -0.000047 df H 11.049909 -6.014846 5.992920 0.000073 0.000080 -0.000100 df H 11.476424 -9.278439 2.628852 0.000189 0.000019 0.000023 df H 8.118977 -9.770843 -0.624216 0.000199 -0.000024 -0.000077 df H 4.376035 -6.943260 -0.583906 -0.000032 -0.000068 0.000182 df C -0.513513 0.174427 -7.185766 0.000155 0.000056 0.000137 df N -1.208489 1.229597 -4.684578 0.000613 0.000168 -0.000190 df S 0.450751 3.909803 -3.964193 -0.000128 -0.000036 0.001150 df C -1.265015 5.068110 -1.320963 0.000812 -0.000336 -0.000021 df C 0.053931 5.651273 0.882315 -0.000074 0.000581 -0.000377 df C -1.249818 6.720340 2.909747 -0.000567 -0.000689 -0.001131 df C -3.854811 7.184659 2.792989 -0.000685 0.000480 0.000855 df C -5.136572 6.578645 0.543359 0.000010 0.000347 0.000021 df C -3.862121 5.542390 -1.514115 0.000796 -0.000162 0.000707 df C -5.246427 8.282385 5.009907 0.000256 -0.000153 -0.000181 df O 0.059384 5.596345 -6.131878 -0.000010 -0.000259 -0.000259 df O 3.060108 3.430995 -3.167741 0.000079 0.000201 0.000283 df H 1.063364 -1.165865 -7.015613 -0.000156 -0.000307 -0.000420 df H 0.030523 1.731936 -8.433568 0.000323 0.000109 0.000438 df H -2.164034 -0.775738 -7.994821 -0.000064 0.000350 -0.000223 df H 2.064469 5.239186 1.015589 0.000177 -0.000395 -0.000117 df H -0.218199 7.166170 4.639162 0.000283 0.000021 0.000407 df H -7.167809 6.907351 0.416374 -0.000099 0.000015 0.000287 df H -4.877310 5.094006 -3.250121 -0.000466 -0.000143 -0.000278 df H -7.030830 7.272594 5.336614 0.000195 -0.000240 -0.000053 df H -5.730178 10.275351 4.671060 -0.000002 -0.000225 0.000088 df H -4.108580 8.187189 6.739365 0.000032 -0.000092 0.000036 Cartesian Hessian Update Hessian Updated using BFGS Update ** GEOMETRY OPTIMIZATION IN CARTESIAN COORDINATES ** Searching for a Minimum Optimization Cycle: 25 Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 C -4.564122 -1.836288 -4.244236 2 C -3.577539 -2.808343 -4.057418 3 C -2.574267 -2.617384 -3.102805 4 C -2.549231 -1.454199 -2.319082 5 C -3.558565 -0.495510 -2.498097 6 C -4.554071 -0.680258 -3.459144 7 C -1.467324 -1.199820 -1.312500 8 C -1.472469 -2.033405 -0.190598 9 O -2.086618 -3.011650 0.209859 10 N -0.549855 -0.203485 -1.363773 11 O -0.386110 -1.488794 0.928282 12 N 0.736779 -2.146011 0.800206 13 C 1.798339 -1.691806 1.487772 14 C 1.875191 -0.384072 2.153678 15 C 2.952838 -2.577960 1.449178 16 C 2.982125 0.446759 1.879100 17 C 3.109914 1.681443 2.510517 18 C 2.151006 2.086846 3.443799 19 C 1.050598 1.266372 3.723276 20 C 0.895064 0.047456 3.068156 21 C 3.967466 -2.450658 2.430178 22 C 5.077190 -3.283733 2.408299 23 C 5.197899 -4.262013 1.412933 24 C 4.193778 -4.413690 0.446227 25 C 3.080111 -3.586977 0.459263 26 H -5.340955 -1.978775 -4.995433 27 H -3.583834 -3.714946 -4.663064 28 H -1.797952 -3.371972 -2.972651 29 H -3.559573 0.398299 -1.875200 30 H -5.324873 0.079305 -3.590554 31 H 3.723737 0.128790 1.146077 32 H 3.957166 2.325282 2.277375 33 H 2.256835 3.046542 3.949563 34 H 0.306953 1.583368 4.454499 35 H 0.037349 -0.584276 3.286097 36 H 3.857097 -1.716537 3.225512 37 H 5.847360 -3.182919 3.171317 38 H 6.073062 -4.909938 1.391129 39 H 4.296378 -5.170507 -0.330321 40 H 2.315698 -3.674215 -0.308990 41 C -0.271739 0.092303 -3.802544 42 N -0.639505 0.650675 -2.478972 43 S 0.238527 2.068979 -2.097760 44 C -0.669417 2.681928 -0.699023 45 C 0.028539 2.990525 0.466901 46 C -0.661375 3.556251 1.539772 47 C -2.039878 3.801958 1.477986 48 C -2.718157 3.481269 0.287533 49 C -2.043746 2.932907 -0.801235 50 C -2.776290 4.382850 2.651129 51 O 0.031425 2.961458 -3.244850 52 O 1.619340 1.815604 -1.676296 53 H 0.562708 -0.616949 -3.712502 54 H 0.016152 0.916501 -4.462852 55 H -1.145157 -0.410503 -4.230677 56 H 1.092470 2.772458 0.537427 57 H -0.115466 3.792174 2.454939 58 H -3.793041 3.655213 0.220336 59 H -2.580961 2.695632 -1.719890 60 H -3.720555 3.848491 2.824015 61 H -3.032280 5.437482 2.471818 62 H -2.174167 4.332474 3.566318 ---------------------------------------------------------------------- Energy is -11.852019173 Translations and Rotations Projected Out of Hessian Cycle Total Energy Energy change Max Gradient Max Displacement opt== 25 -1981.8658859 -0.0000187 0.001150 0.001946 ~~~~~~~~~~~~~~~~~~~~~~~~~ End Getting New Geometry ~~~~~~~~~~~~~~~~~~~~~~~~~~ Geometry optimization completed successfully in 25 steps. Final Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 C -4.564122 -1.836288 -4.244236 2 C -3.577539 -2.808343 -4.057418 3 C -2.574267 -2.617384 -3.102805 4 C -2.549231 -1.454199 -2.319082 5 C -3.558565 -0.495510 -2.498097 6 C -4.554071 -0.680258 -3.459144 7 C -1.467324 -1.199820 -1.312500 8 C -1.472469 -2.033405 -0.190598 9 O -2.086618 -3.011650 0.209859 10 N -0.549855 -0.203485 -1.363773 11 O -0.386110 -1.488794 0.928282 12 N 0.736779 -2.146011 0.800206 13 C 1.798339 -1.691806 1.487772 14 C 1.875191 -0.384072 2.153678 15 C 2.952838 -2.577960 1.449178 16 C 2.982125 0.446759 1.879100 17 C 3.109914 1.681443 2.510517 18 C 2.151006 2.086846 3.443799 19 C 1.050598 1.266372 3.723276 20 C 0.895064 0.047456 3.068156 21 C 3.967466 -2.450658 2.430178 22 C 5.077190 -3.283733 2.408299 23 C 5.197899 -4.262013 1.412933 24 C 4.193778 -4.413690 0.446227 25 C 3.080111 -3.586977 0.459263 26 H -5.340955 -1.978775 -4.995433 27 H -3.583834 -3.714946 -4.663064 28 H -1.797952 -3.371972 -2.972651 29 H -3.559573 0.398299 -1.875200 30 H -5.324873 0.079305 -3.590554 31 H 3.723737 0.128790 1.146077 32 H 3.957166 2.325282 2.277375 33 H 2.256835 3.046542 3.949563 34 H 0.306953 1.583368 4.454499 35 H 0.037349 -0.584276 3.286097 36 H 3.857097 -1.716537 3.225512 37 H 5.847360 -3.182919 3.171317 38 H 6.073062 -4.909938 1.391129 39 H 4.296378 -5.170507 -0.330321 40 H 2.315698 -3.674215 -0.308990 41 C -0.271739 0.092303 -3.802544 42 N -0.639505 0.650675 -2.478972 43 S 0.238527 2.068979 -2.097760 44 C -0.669417 2.681928 -0.699023 45 C 0.028539 2.990525 0.466901 46 C -0.661375 3.556251 1.539772 47 C -2.039878 3.801958 1.477986 48 C -2.718157 3.481269 0.287533 49 C -2.043746 2.932907 -0.801235 50 C -2.776290 4.382850 2.651129 51 O 0.031425 2.961458 -3.244850 52 O 1.619340 1.815604 -1.676296 53 H 0.562708 -0.616949 -3.712502 54 H 0.016152 0.916501 -4.462852 55 H -1.145157 -0.410503 -4.230677 56 H 1.092470 2.772458 0.537427 57 H -0.115466 3.792174 2.454939 58 H -3.793041 3.655213 0.220336 59 H -2.580961 2.695632 -1.719890 60 H -3.720555 3.848491 2.824015 61 H -3.032280 5.437482 2.471818 62 H -2.174167 4.332474 3.566318 ---------------------------------------------------------------------- +++ Entering Properties Section +++ Optical excitations Iteration: 1, roots left: 2, convergence: 2.00E+00 at root: 1, time: 12968.7m Iteration: 2, roots left: 2, convergence: 1.70E-04 at root: 2, time: 12968.7m Iteration: 3, roots left: 1, convergence: 1.69E-05 at root: 2, time: 12968.8m Iteration: 4, roots left: 0, convergence: 5.17E-06 at root: 2, time: 12968.8m TDDFT excitations singlet_alda Summary of 2 lowest TDDFT excitations: singlet_alda From To TD-ex[eV] KS-ex[eV] TD-ex[nm] KS-ex[nm] [Ha] f_osc 134 -> 135 0.54 0.53 2304. 2342. 0.019776 0.000064 133 -> 135 1.45 1.42 854. 876. 0.053375 0.000522 Message: License checkin of MS_dmol successful Message: DMol3 job finished successfully time all done 12968.90m 778133.85s DMol3.pl message: DMol3 job finished in 216 hr 8 min 57 sec.