----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.3.2 release Git: Rev {HEAD} ecbda83 R. M. Parrish, L. A. Burns, D. G. A. Smith, A. C. Simmonett, A. E. DePrince III, E. G. Hohenstein, U. Bozkaya, A. Yu. Sokolov, R. Di Remigio, R. M. Richard, J. F. Gonthier, A. M. James, H. R. McAlexander, A. Kumar, M. Saitow, X. Wang, B. P. Pritchard, P. Verma, H. F. Schaefer III, K. Patkowski, R. A. King, E. F. Valeev, F. A. Evangelista, J. M. Turney, T. D. Crawford, and C. D. Sherrill, J. Chem. Theory Comput. 13(7) pp 3185--3197 (2017). (doi: 10.1021/acs.jctc.7b00174) Additional Contributions by P. Kraus, H. Kruse, M. H. Lechner, M. C. Schieber, R. A. Shaw, A. Alenaizan, R. Galvelis, Z. L. Glick, S. Lehtola, and J. P. Misiewicz ----------------------------------------------------------------------- Psi4 started on: Friday, 01 November 2019 01:32PM Process ID: 13214 Host: ubuntu-ubuntu PSIDATADIR: /home/ubuntu/psi4conda/share/psi4 Memory: 500.0 MiB Threads: 8 ==> Input File <== -------------------------------------------------------------------------- #! Optimize bistripal HF/cc-pVDZ memory 8 GB molecule bistripal { PD -0.105038079851 0.236498009002 -0.395221841487 P 1.230203614803 1.648698337877 0.128946953365 C 0.563178006297 1.966385852912 1.808777656487 C -0.200493080656 3.116966779451 1.995621097139 C -1.001638677216 3.268258396896 3.115360686103 C -1.053796090967 2.266554843253 4.069576318374 C -0.312710228875 1.109383761484 3.896254176347 C 0.472347370179 0.953852528851 2.766900217039 C 2.068258344985 3.180255458702 -0.365883364323 C 2.754341267482 4.028328781341 0.486893607673 C 3.326683624318 5.197348559323 -0.007011477590 C 3.215746389386 5.510594856906 -1.348899008117 C 2.539804242654 4.651423400544 -2.210776071264 C 1.973946074958 3.496218070592 -1.721071080803 C 2.552241851036 0.363816674898 0.335533342524 C 2.811484773131 -0.502687577973 -0.735831799562 C 3.801245831787 -1.469814925792 -0.647156662212 C 4.554553869658 -1.584671304835 0.509353441929 C 4.340838885391 -0.709221562610 1.564047596206 C 3.355265475045 0.261955840122 1.473547924987 P -1.422446263614 -1.210363936535 -0.871394370675 C -0.274088884596 -2.629768399749 -0.680076061083 C 0.240731044316 -3.209366679375 -1.837822325364 C 1.340898780968 -4.049550944832 -1.787221278808 C 1.947755055222 -4.323385165577 -0.573445192935 C 1.459508106458 -3.746809363637 0.587473178908 C 0.371216496259 -2.893456306372 0.530603979789 C -2.274709044416 -1.012272405768 0.762985612073 C -2.712471181936 0.267663303340 1.132332456911 C -3.370499712179 0.476125057570 2.335064620142 C -3.609097781187 -0.589679882080 3.186726358081 C -3.220176682410 -1.869764561318 2.819796346153 C -2.567498876388 -2.079769551682 1.614475785198 C -2.681757916893 -1.758944574222 -2.057598108184 C -3.178052894156 -3.047478066747 -2.160249888914 C -4.123665412487 -3.353949578637 -3.134857666892 C -4.573149345859 -2.371848099607 -3.997741820582 C -4.088009454240 -1.071937692128 -3.885762453827 C -3.152548228490 -0.770720175159 -2.921861031553 H -0.205568828401 3.887702114303 1.235675802870 H -1.599583768111 4.162543110512 3.235762724636 H -1.686096677268 2.380209326172 4.940806085231 H -0.370082896456 0.314601722768 4.628981671865 H 0.996347837629 0.019549867612 2.621656932543 H 2.843896974988 3.794966651961 1.540813125283 H 3.855009120178 5.864913093603 0.662096348425 H 3.653287269544 6.424993542708 -1.729793604868 H 2.458854618353 4.898310939938 -3.261774636547 H 1.446668004154 2.822876819337 -2.386721268355 H 2.248408089051 -0.399492686050 -1.651588648030 H 3.982701412334 -2.132155398965 -1.483215286277 H 5.321135796326 -2.345836155178 0.585092850533 H 4.948180041651 -0.784587721835 2.457426175487 H 3.215461939667 0.942687405188 2.303517983213 H -0.194055565945 -2.967854750618 -2.799171117376 H 1.736047617517 -4.478360565762 -2.699225017903 H 2.812774894117 -4.972939388518 -0.534151565969 H 1.946736722104 -3.940325031505 1.534589301519 H 0.042941991887 -2.407693672695 1.438860683469 H -2.556185419023 1.098139534050 0.459916772231 H -3.696517481320 1.472075764648 2.604179591296 H -4.113666105845 -0.427972574848 4.131210144701 H -3.430282521509 -2.705207588009 3.475959437919 H -2.284831615780 -3.088767805969 1.342797271266 H -2.830304869803 -3.825708052345 -1.491926984342 H -4.503795333433 -4.364192495519 -3.220752132122 H -5.301573033284 -2.613903022821 -4.761601087331 H -4.445847777614 -0.304616683423 -4.560503079750 H -2.771748950028 0.239681485529 -2.829174583109 } set{ reference uhf basis sto-3g df_scf_guess true scf_type direct guess sad maxiter 500 } optimize('scf') -------------------------------------------------------------------------- Memory set to 7.451 GiB by Python driver. gradient() will perform analytic gradient computation. *** tstart() called on andreas-thore *** at Fri Nov 1 13:32:06 2019 => Loading Basis Set <= Name: STO-3G Role: ORBITAL Keyword: BASIS atoms 1 entry PD line 873 file /home/ubuntu/psi4conda/share/psi4/basis/sto-3g.gbs atoms 2, 21 entry P line 167 file /home/ubuntu/psi4conda/share/psi4/basis/sto-3g.gbs atoms 3-20, 22-39 entry C line 61 file /home/ubuntu/psi4conda/share/psi4/basis/sto-3g.gbs atoms 40-69 entry H line 19 file /home/ubuntu/psi4conda/share/psi4/basis/sto-3g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UHF Reference 8 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- PD -0.105038079851 0.236498009002 -0.395221841487 105.903480400000 P 1.230203614803 1.648698337877 0.128946953365 30.973761998420 C 0.563178006297 1.966385852912 1.808777656487 12.000000000000 C -0.200493080656 3.116966779451 1.995621097139 12.000000000000 C -1.001638677216 3.268258396896 3.115360686103 12.000000000000 C -1.053796090967 2.266554843253 4.069576318374 12.000000000000 C -0.312710228875 1.109383761484 3.896254176347 12.000000000000 C 0.472347370179 0.953852528851 2.766900217039 12.000000000000 C 2.068258344985 3.180255458702 -0.365883364323 12.000000000000 C 2.754341267482 4.028328781341 0.486893607673 12.000000000000 C 3.326683624318 5.197348559323 -0.007011477590 12.000000000000 C 3.215746389386 5.510594856906 -1.348899008117 12.000000000000 C 2.539804242654 4.651423400544 -2.210776071264 12.000000000000 C 1.973946074958 3.496218070592 -1.721071080803 12.000000000000 C 2.552241851036 0.363816674898 0.335533342524 12.000000000000 C 2.811484773131 -0.502687577973 -0.735831799562 12.000000000000 C 3.801245831787 -1.469814925792 -0.647156662212 12.000000000000 C 4.554553869658 -1.584671304835 0.509353441929 12.000000000000 C 4.340838885391 -0.709221562610 1.564047596206 12.000000000000 C 3.355265475045 0.261955840122 1.473547924987 12.000000000000 P -1.422446263614 -1.210363936535 -0.871394370675 30.973761998420 C -0.274088884596 -2.629768399749 -0.680076061083 12.000000000000 C 0.240731044316 -3.209366679375 -1.837822325364 12.000000000000 C 1.340898780968 -4.049550944832 -1.787221278808 12.000000000000 C 1.947755055222 -4.323385165577 -0.573445192935 12.000000000000 C 1.459508106458 -3.746809363637 0.587473178908 12.000000000000 C 0.371216496259 -2.893456306372 0.530603979789 12.000000000000 C -2.274709044416 -1.012272405768 0.762985612073 12.000000000000 C -2.712471181936 0.267663303340 1.132332456911 12.000000000000 C -3.370499712179 0.476125057570 2.335064620142 12.000000000000 C -3.609097781187 -0.589679882080 3.186726358081 12.000000000000 C -3.220176682410 -1.869764561318 2.819796346153 12.000000000000 C -2.567498876388 -2.079769551682 1.614475785198 12.000000000000 C -2.681757916893 -1.758944574222 -2.057598108184 12.000000000000 C -3.178052894156 -3.047478066747 -2.160249888914 12.000000000000 C -4.123665412487 -3.353949578637 -3.134857666892 12.000000000000 C -4.573149345859 -2.371848099607 -3.997741820582 12.000000000000 C -4.088009454240 -1.071937692128 -3.885762453827 12.000000000000 C -3.152548228490 -0.770720175159 -2.921861031553 12.000000000000 H -0.205568828401 3.887702114303 1.235675802870 1.007825032230 H -1.599583768111 4.162543110512 3.235762724636 1.007825032230 H -1.686096677268 2.380209326172 4.940806085231 1.007825032230 H -0.370082896456 0.314601722768 4.628981671865 1.007825032230 H 0.996347837629 0.019549867612 2.621656932543 1.007825032230 H 2.843896974988 3.794966651961 1.540813125283 1.007825032230 H 3.855009120178 5.864913093603 0.662096348425 1.007825032230 H 3.653287269544 6.424993542708 -1.729793604868 1.007825032230 H 2.458854618353 4.898310939938 -3.261774636547 1.007825032230 H 1.446668004154 2.822876819337 -2.386721268355 1.007825032230 H 2.248408089051 -0.399492686050 -1.651588648030 1.007825032230 H 3.982701412334 -2.132155398965 -1.483215286277 1.007825032230 H 5.321135796326 -2.345836155178 0.585092850533 1.007825032230 H 4.948180041651 -0.784587721835 2.457426175487 1.007825032230 H 3.215461939667 0.942687405188 2.303517983213 1.007825032230 H -0.194055565945 -2.967854750618 -2.799171117376 1.007825032230 H 1.736047617517 -4.478360565762 -2.699225017903 1.007825032230 H 2.812774894117 -4.972939388518 -0.534151565969 1.007825032230 H 1.946736722104 -3.940325031505 1.534589301519 1.007825032230 H 0.042941991887 -2.407693672695 1.438860683469 1.007825032230 H -2.556185419023 1.098139534050 0.459916772231 1.007825032230 H -3.696517481320 1.472075764648 2.604179591296 1.007825032230 H -4.113666105845 -0.427972574848 4.131210144701 1.007825032230 H -3.430282521509 -2.705207588009 3.475959437919 1.007825032230 H -2.284831615780 -3.088767805969 1.342797271266 1.007825032230 H -2.830304869803 -3.825708052345 -1.491926984342 1.007825032230 H -4.503795333433 -4.364192495519 -3.220752132122 1.007825032230 H -5.301573033284 -2.613903022821 -4.761601087331 1.007825032230 H -4.445847777614 -0.304616683423 -4.560503079750 1.007825032230 H -2.771748950028 0.239681485529 -2.829174583109 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.00375 B = 0.00240 C = 0.00220 [cm^-1] Rotational constants: A = 112.56628 B = 71.94703 C = 65.87983 [MHz] Nuclear repulsion = 6155.640006619937594 Charge = 0 Multiplicity = 1 Electrons = 322 Nalpha = 161 Nbeta = 161 ==> Algorithm <== SCF Algorithm Type is DIRECT. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: STO-3G Blend: STO-3G Number of shells: 159 Number of basis function: 255 Number of Cartesian functions: 257 Spherical Harmonics?: true Max angular momentum: 2 => Loading Basis Set <= Name: (STO-3G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1 entry PD line 4263 file /home/ubuntu/psi4conda/share/psi4/basis/def2-svp-jkfit.gbs atoms 2, 21 entry P line 825 file /home/ubuntu/psi4conda/share/psi4/basis/def2-svp-jkfit.gbs atoms 3-20, 22-39 entry C line 203 file /home/ubuntu/psi4conda/share/psi4/basis/def2-svp-jkfit.gbs atoms 40-69 entry H line 23 file /home/ubuntu/psi4conda/share/psi4/basis/def2-svp-jkfit.gbs Starting with a DF guess... ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 255 255 0 0 0 0 ------------------------------------------------------- Total 255 255 161 161 161 0 ------------------------------------------------------- ==> Integral Setup <== DFHelper Memory: AOs need 1.539 GiB; user supplied 5.588 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 8 Memory [MiB]: 5722 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 22.3145 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (STO-3G AUX) Blend: DEF2-SVP-JKFIT Number of shells: 1205 Number of basis function: 3751 Number of Cartesian functions: 4498 Spherical Harmonics?: true Max angular momentum: 6 Minimum eigenvalue in the overlap matrix is 1.0165674851E-01. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UHF iter SAD: -6938.12549469630540 -6.93813e+03 0.00000e+00 @DF-UHF iter 1: -6960.87845016990832 -2.27530e+01 4.41794e-03 DIIS @DF-UHF iter 2: -6940.64176016657439 2.02367e+01 1.35580e-02 DIIS @DF-UHF iter 3: -6961.87586969845870 -2.12341e+01 2.77740e-03 DIIS @DF-UHF iter 4: -6962.18652828182167 -3.10659e-01 1.70747e-03 DIIS @DF-UHF iter 5: -6962.34575233099531 -1.59224e-01 5.72139e-04 DIIS @DF-UHF iter 6: -6962.36658961924695 -2.08373e-02 1.82932e-04 DIIS @DF-UHF iter 7: -6962.36884659062707 -2.25697e-03 9.76727e-05 DIIS @DF-UHF iter 8: -6962.37048536071234 -1.63877e-03 6.65614e-05 DIIS @DF-UHF iter 9: -6962.37227040371727 -1.78504e-03 5.66026e-05 DIIS @DF-UHF iter 10: -6962.37460280306914 -2.33240e-03 5.41970e-05 DIIS @DF-UHF iter 11: -6962.37669097999969 -2.08818e-03 5.36170e-05 DIIS @DF-UHF iter 12: -6962.37805146340907 -1.36048e-03 4.56694e-05 DIIS @DF-UHF iter 13: -6962.37678984100421 1.26162e-03 4.74777e-05 DIIS @DF-UHF iter 14: -6962.37684078007078 -5.09391e-05 4.69586e-05 DIIS @DF-UHF iter 15: -6962.37807603560577 -1.23526e-03 4.48329e-05 DIIS @DF-UHF iter 16: -6962.37634860309845 1.72743e-03 5.74276e-05 DIIS @DF-UHF iter 17: -6962.37894684623461 -2.59824e-03 4.48693e-05 DIIS @DF-UHF iter 18: -6962.38044615078979 -1.49930e-03 5.05219e-05 DIIS @DF-UHF iter 19: -6962.38348836497244 -3.04221e-03 7.17308e-05 DIIS @DF-UHF iter 20: -6962.38578883684750 -2.30047e-03 5.53321e-05 DIIS @DF-UHF iter 21: -6962.38446262307480 1.32621e-03 1.02342e-04 DIIS @DF-UHF iter 22: -6962.38723195442435 -2.76933e-03 3.00658e-05 DIIS @DF-UHF iter 23: -6962.38734795919663 -1.16005e-04 1.87000e-05 DIIS @DF-UHF iter 24: -6962.38739438825360 -4.64291e-05 7.53536e-06 DIIS @DF-UHF iter 25: -6962.38743748266279 -4.30944e-05 6.60559e-06 DIIS @DF-UHF iter 26: -6962.38745708111310 -1.95985e-05 4.41195e-06 DIIS @DF-UHF iter 27: -6962.38746649294990 -9.41184e-06 2.09612e-06 DIIS @DF-UHF iter 28: -6962.38746863980123 -2.14685e-06 1.82747e-06 DIIS @DF-UHF iter 29: -6962.38746862570042 1.41008e-08 2.34743e-06 DIIS @DF-UHF iter 30: -6962.38746971139335 -1.08569e-06 3.38920e-07 DIIS @DF-UHF iter 31: -6962.38746974255628 -3.11629e-08 1.50678e-07 DIIS @DF-UHF iter 32: -6962.38746974835885 -5.80258e-09 4.21009e-08 DIIS @DF-UHF iter 33: -6962.38746974882815 -4.69299e-10 2.80184e-08 DIIS @DF-UHF iter 34: -6962.38746974905735 -2.29193e-10 1.92446e-08 DIIS @DF-UHF iter 35: -6962.38746974918831 -1.30967e-10 1.61440e-08 DIIS @DF-UHF iter 36: -6962.38746974930837 -1.20053e-10 1.51565e-08 DIIS @DF-UHF iter 37: -6962.38746974943570 -1.27329e-10 1.47154e-08 DIIS @DF-UHF iter 38: -6962.38746974952664 -9.09495e-11 1.45330e-08 DIIS @DF-UHF iter 39: -6962.38746974980313 -2.76486e-10 1.42195e-08 DIIS @DF-UHF iter 40: -6962.38746975045069 -6.47560e-10 1.34741e-08 DIIS @DF-UHF iter 41: -6962.38746975147660 -1.02591e-09 1.24463e-08 DIIS @DF-UHF iter 42: -6962.38746975224058 -7.63976e-10 1.16773e-08 DIIS @DF-UHF iter 43: -6962.38746975305548 -8.14907e-10 1.04057e-08 DIIS @DF-UHF iter 44: -6962.38746975442336 -1.36788e-09 7.40684e-09 DIIS DF guess converged. ==> DirectJK: Integral-Direct J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Integrals threads: 8 Schwarz Cutoff: 1E-12 @UHF iter 45: -6926.83083678828189 -6.92683e+03 2.31669e-03 DIIS @UHF iter 46: -6926.84841506347948 -1.75783e-02 3.16144e-04 DIIS @UHF iter 47: -6926.85060757957035 -2.19252e-03 2.23742e-04 DIIS @UHF iter 48: -6926.85425396785286 -3.64639e-03 9.84776e-05 DIIS @UHF iter 49: -6926.85598493993166 -1.73097e-03 6.84106e-05 DIIS @UHF iter 50: -6926.85801037501369 -2.02544e-03 4.31830e-05 DIIS @UHF iter 51: -6926.86006678865670 -2.05641e-03 4.05262e-05 DIIS @UHF iter 52: -6926.86046561660987 -3.98828e-04 2.37931e-05 DIIS @UHF iter 53: -6926.86076418355515 -2.98567e-04 1.54256e-05 DIIS @UHF iter 54: -6926.86089274248297 -1.28559e-04 1.22036e-05 DIIS @UHF iter 55: -6926.86091209855658 -1.93561e-05 4.77548e-06 DIIS @UHF iter 56: -6926.86091721835328 -5.11980e-06 2.08896e-06 DIIS @UHF iter 57: -6926.86091729440886 -7.60556e-08 4.22839e-06 DIIS @UHF iter 58: -6926.86091820963702 -9.15228e-07 1.96339e-06 DIIS @UHF iter 59: -6926.86091845325063 -2.43614e-07 8.14014e-07 DIIS @UHF iter 60: -6926.86091850886078 -5.56101e-08 1.68230e-07 DIIS @UHF iter 61: -6926.86091851646415 -7.60338e-09 7.86254e-08 DIIS @UHF iter 62: -6926.86091851877427 -2.31012e-09 4.56017e-08 DIIS @UHF iter 63: -6926.86091851968376 -9.09495e-10 2.37675e-08 DIIS @UHF iter 64: -6926.86091852000391 -3.20142e-10 1.45039e-08 DIIS @UHF iter 65: -6926.86091852012396 -1.20053e-10 9.65034e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== @Spin Contamination Metric: -8.526512829E-14 @S^2 Expected: 0.000000000E+00 @S^2 Observed: -8.526512829E-14 @S Expected: 0.000000000E+00 @S Observed: 0.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1A -863.914021 2A -125.202381 3A -117.792564 4A -117.790033 5A -117.788393 6A -79.025114 7A -79.025069 8A -22.978559 9A -20.053069 10A -20.035559 11A -20.031082 12A -12.625547 13A -12.622800 14A -12.614988 15A -12.614772 16A -12.611911 17A -11.037271 18A -11.037171 19A -11.034872 20A -11.034811 21A -11.033555 22A -11.033465 23A -11.031877 24A -11.031756 25A -11.031466 26A -11.031341 27A -11.028020 28A -11.027887 29A -11.027532 30A -11.027389 31A -11.026989 32A -11.026827 33A -11.026170 34A -11.026022 35A -11.025242 36A -11.025097 37A -11.024663 38A -11.024586 39A -11.024251 40A -11.024182 41A -11.023006 42A -11.022894 43A -11.022074 44A -11.022017 45A -11.019837 46A -11.019789 47A -11.017429 48A -11.017240 49A -11.012840 50A -11.012674 51A -11.007815 52A -11.007760 53A -7.324010 54A -7.323298 55A -5.151474 56A -5.150645 57A -5.148637 58A -5.148224 59A -5.147440 60A -5.147210 61A -3.294311 62A -2.217205 63A -2.165919 64A -2.161991 65A -1.105566 66A -1.104642 67A -1.095991 68A -1.093783 69A -1.091560 70A -1.088736 71A -0.993295 72A -0.990121 73A -0.963862 74A -0.963728 75A -0.959740 76A -0.959112 77A -0.956402 78A -0.955978 79A -0.952670 80A -0.952376 81A -0.949851 82A -0.948013 83A -0.836000 84A -0.829593 85A -0.778533 86A -0.778145 87A -0.774543 88A -0.774188 89A -0.767568 90A -0.766805 91A -0.760382 92A -0.759575 93A -0.756390 94A -0.755745 95A -0.712402 96A -0.708784 97A -0.660033 98A -0.659006 99A -0.652501 100A -0.651999 101A -0.636710 102A -0.632763 103A -0.585270 104A -0.584801 105A -0.579926 106A -0.577707 107A -0.572689 108A -0.570251 109A -0.564624 110A -0.563569 111A -0.561185 112A -0.561102 113A -0.557176 114A -0.556057 115A -0.540318 116A -0.539997 117A -0.534357 118A -0.533613 119A -0.531544 120A -0.529513 121A -0.517631 122A -0.512445 123A -0.507092 124A -0.505622 125A -0.472797 126A -0.471675 127A -0.466459 128A -0.465099 129A -0.464071 130A -0.460429 131A -0.451272 132A -0.450693 133A -0.439165 134A -0.438848 135A -0.432141 136A -0.431724 137A -0.431625 138A -0.429881 139A -0.410537 140A -0.400095 141A -0.398224 142A -0.391958 143A -0.361880 144A -0.322336 145A -0.294889 146A -0.290155 147A -0.287269 148A -0.287199 149A -0.286375 150A -0.281389 151A -0.281313 152A -0.278903 153A -0.275970 154A -0.275869 155A -0.266237 156A -0.238513 157A -0.106968 158A -0.097124 159A -0.076063 160A -0.074701 161A -0.046000 Alpha Virtual: 162A 0.227317 163A 0.247023 164A 0.249756 165A 0.251429 166A 0.263610 167A 0.265188 168A 0.266928 169A 0.267774 170A 0.269951 171A 0.270301 172A 0.276139 173A 0.279164 174A 0.363568 175A 0.369399 176A 0.449514 177A 0.451580 178A 0.452747 179A 0.461295 180A 0.467406 181A 0.475459 182A 0.504215 183A 0.506698 184A 0.512337 185A 0.531804 186A 0.534630 187A 0.550268 188A 0.598088 189A 0.602841 190A 0.608195 191A 0.609021 192A 0.612620 193A 0.613185 194A 0.643809 195A 0.646198 196A 0.652136 197A 0.656231 198A 0.656555 199A 0.663285 200A 0.680491 201A 0.687731 202A 0.697497 203A 0.702540 204A 0.705658 205A 0.712066 206A 0.732414 207A 0.733084 208A 0.737495 209A 0.739122 210A 0.741728 211A 0.743707 212A 0.744145 213A 0.746285 214A 0.747386 215A 0.755880 216A 0.757574 217A 0.758561 218A 0.760457 219A 0.813199 220A 0.852209 221A 0.852425 222A 0.855202 223A 0.858484 224A 0.861471 225A 0.863465 226A 0.884384 227A 0.887192 228A 0.889989 229A 0.890517 230A 0.895683 231A 0.898555 232A 0.899992 233A 0.901847 234A 0.904604 235A 0.906376 236A 0.912505 237A 0.914090 238A 0.914318 239A 0.916599 240A 0.917706 241A 0.918295 242A 0.918816 243A 0.927766 244A 1.093787 245A 1.094116 246A 1.099713 247A 1.100790 248A 1.105408 249A 1.105601 250A 1.149793 251A 1.150171 252A 1.151658 253A 1.152305 254A 1.156394 255A 1.158403 Beta Occupied: 1A -863.914021 2A -125.202381 3A -117.792564 4A -117.790033 5A -117.788393 6A -79.025114 7A -79.025069 8A -22.978559 9A -20.053069 10A -20.035559 11A -20.031082 12A -12.625547 13A -12.622800 14A -12.614988 15A -12.614772 16A -12.611911 17A -11.037271 18A -11.037171 19A -11.034872 20A -11.034811 21A -11.033555 22A -11.033465 23A -11.031877 24A -11.031756 25A -11.031466 26A -11.031341 27A -11.028020 28A -11.027887 29A -11.027532 30A -11.027389 31A -11.026989 32A -11.026827 33A -11.026170 34A -11.026022 35A -11.025242 36A -11.025097 37A -11.024663 38A -11.024586 39A -11.024251 40A -11.024182 41A -11.023006 42A -11.022894 43A -11.022074 44A -11.022017 45A -11.019837 46A -11.019789 47A -11.017429 48A -11.017240 49A -11.012840 50A -11.012674 51A -11.007815 52A -11.007760 53A -7.324010 54A -7.323298 55A -5.151474 56A -5.150645 57A -5.148637 58A -5.148224 59A -5.147440 60A -5.147210 61A -3.294311 62A -2.217205 63A -2.165919 64A -2.161991 65A -1.105566 66A -1.104642 67A -1.095991 68A -1.093783 69A -1.091560 70A -1.088736 71A -0.993295 72A -0.990121 73A -0.963862 74A -0.963728 75A -0.959740 76A -0.959112 77A -0.956402 78A -0.955978 79A -0.952670 80A -0.952376 81A -0.949851 82A -0.948013 83A -0.836000 84A -0.829593 85A -0.778533 86A -0.778145 87A -0.774543 88A -0.774188 89A -0.767568 90A -0.766805 91A -0.760382 92A -0.759575 93A -0.756390 94A -0.755745 95A -0.712402 96A -0.708784 97A -0.660033 98A -0.659006 99A -0.652501 100A -0.651999 101A -0.636710 102A -0.632763 103A -0.585270 104A -0.584801 105A -0.579926 106A -0.577707 107A -0.572689 108A -0.570251 109A -0.564624 110A -0.563569 111A -0.561185 112A -0.561102 113A -0.557176 114A -0.556057 115A -0.540318 116A -0.539997 117A -0.534357 118A -0.533613 119A -0.531544 120A -0.529513 121A -0.517631 122A -0.512445 123A -0.507092 124A -0.505622 125A -0.472797 126A -0.471675 127A -0.466459 128A -0.465099 129A -0.464071 130A -0.460429 131A -0.451272 132A -0.450693 133A -0.439165 134A -0.438848 135A -0.432141 136A -0.431724 137A -0.431625 138A -0.429881 139A -0.410537 140A -0.400095 141A -0.398224 142A -0.391958 143A -0.361880 144A -0.322336 145A -0.294889 146A -0.290155 147A -0.287269 148A -0.287199 149A -0.286375 150A -0.281389 151A -0.281313 152A -0.278903 153A -0.275970 154A -0.275869 155A -0.266237 156A -0.238513 157A -0.106968 158A -0.097124 159A -0.076063 160A -0.074701 161A -0.046000 Beta Virtual: 162A 0.227317 163A 0.247023 164A 0.249756 165A 0.251429 166A 0.263610 167A 0.265188 168A 0.266928 169A 0.267774 170A 0.269951 171A 0.270301 172A 0.276139 173A 0.279164 174A 0.363568 175A 0.369399 176A 0.449514 177A 0.451580 178A 0.452747 179A 0.461295 180A 0.467406 181A 0.475459 182A 0.504215 183A 0.506698 184A 0.512337 185A 0.531804 186A 0.534630 187A 0.550268 188A 0.598088 189A 0.602841 190A 0.608195 191A 0.609021 192A 0.612620 193A 0.613185 194A 0.643809 195A 0.646198 196A 0.652136 197A 0.656231 198A 0.656555 199A 0.663285 200A 0.680491 201A 0.687731 202A 0.697497 203A 0.702540 204A 0.705658 205A 0.712066 206A 0.732414 207A 0.733084 208A 0.737495 209A 0.739122 210A 0.741728 211A 0.743707 212A 0.744145 213A 0.746285 214A 0.747386 215A 0.755880 216A 0.757574 217A 0.758561 218A 0.760457 219A 0.813199 220A 0.852209 221A 0.852425 222A 0.855202 223A 0.858484 224A 0.861471 225A 0.863465 226A 0.884384 227A 0.887192 228A 0.889989 229A 0.890517 230A 0.895683 231A 0.898555 232A 0.899992 233A 0.901847 234A 0.904604 235A 0.906376 236A 0.912505 237A 0.914090 238A 0.914318 239A 0.916599 240A 0.917706 241A 0.918295 242A 0.918816 243A 0.927766 244A 1.093787 245A 1.094116 246A 1.099713 247A 1.100790 248A 1.105408 249A 1.105601 250A 1.149793 251A 1.150171 252A 1.151658 253A 1.152305 254A 1.156394 255A 1.158403 Final Occupation by Irrep: A DOCC [ 161 ] SOCC [ 0 ] @UHF Final Energy: -6926.86091852012396 => Energetics <= Nuclear Repulsion Energy = 6155.6400066199375942 One-Electron Energy = -21852.5748613984687836 Two-Electron Energy = 8770.0739362584081391 Total Energy = -6926.8609185201221408 UHF NO Occupations: HONO-2 : 159 A 2.0000000 HONO-1 : 160 A 2.0000000 HONO-0 : 161 A 2.0000000 LUNO+0 : 162 A 0.0000000 LUNO+1 : 163 A 0.0000000 LUNO+2 : 164 A 0.0000000 LUNO+3 : 165 A 0.0000000 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 2.9801 Y: -6.7316 Z: 11.3028 Electronic Dipole Moment: [e a0] X: -2.9162 Y: 6.5847 Z: -11.0467 Dipole Moment: [e a0] X: 0.0639 Y: -0.1469 Z: 0.2561 Total: 0.3021 Dipole Moment: [D] X: 0.1624 Y: -0.3735 Z: 0.6510 Total: 0.7679 *** tstop() called on ubuntu-thore at Fri Nov 1 14:44:55 2019 Module time: user time = 5131.92 seconds = 85.53 minutes system time = 69.65 seconds = 1.16 minutes total time = 4369 seconds = 72.82 minutes Total time: user time = 5131.92 seconds = 85.53 minutes system time = 69.65 seconds = 1.16 minutes total time = 4369 seconds = 72.82 minutes *** tstart() called on ubuntu-thore *** at Fri Nov 1 14:44:55 2019 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- PD -0.105038079851 0.236498009002 -0.395221841487 105.903480400000 P 1.230203614803 1.648698337877 0.128946953365 30.973761998420 C 0.563178006297 1.966385852912 1.808777656487 12.000000000000 C -0.200493080656 3.116966779451 1.995621097139 12.000000000000 C -1.001638677216 3.268258396896 3.115360686103 12.000000000000 C -1.053796090967 2.266554843253 4.069576318374 12.000000000000 C -0.312710228875 1.109383761484 3.896254176347 12.000000000000 C 0.472347370179 0.953852528851 2.766900217039 12.000000000000 C 2.068258344985 3.180255458702 -0.365883364323 12.000000000000 C 2.754341267482 4.028328781341 0.486893607673 12.000000000000 C 3.326683624318 5.197348559323 -0.007011477590 12.000000000000 C 3.215746389386 5.510594856906 -1.348899008117 12.000000000000 C 2.539804242654 4.651423400544 -2.210776071264 12.000000000000 C 1.973946074958 3.496218070592 -1.721071080803 12.000000000000 C 2.552241851036 0.363816674898 0.335533342524 12.000000000000 C 2.811484773131 -0.502687577973 -0.735831799562 12.000000000000 C 3.801245831787 -1.469814925792 -0.647156662212 12.000000000000 C 4.554553869658 -1.584671304835 0.509353441929 12.000000000000 C 4.340838885391 -0.709221562610 1.564047596206 12.000000000000 C 3.355265475045 0.261955840122 1.473547924987 12.000000000000 P -1.422446263614 -1.210363936535 -0.871394370675 30.973761998420 C -0.274088884596 -2.629768399749 -0.680076061083 12.000000000000 C 0.240731044316 -3.209366679375 -1.837822325364 12.000000000000 C 1.340898780968 -4.049550944832 -1.787221278808 12.000000000000 C 1.947755055222 -4.323385165577 -0.573445192935 12.000000000000 C 1.459508106458 -3.746809363637 0.587473178908 12.000000000000 C 0.371216496259 -2.893456306372 0.530603979789 12.000000000000 C -2.274709044416 -1.012272405768 0.762985612073 12.000000000000 C -2.712471181936 0.267663303340 1.132332456911 12.000000000000 C -3.370499712179 0.476125057570 2.335064620142 12.000000000000 C -3.609097781187 -0.589679882080 3.186726358081 12.000000000000 C -3.220176682410 -1.869764561318 2.819796346153 12.000000000000 C -2.567498876388 -2.079769551682 1.614475785198 12.000000000000 C -2.681757916893 -1.758944574222 -2.057598108184 12.000000000000 C -3.178052894156 -3.047478066747 -2.160249888914 12.000000000000 C -4.123665412487 -3.353949578637 -3.134857666892 12.000000000000 C -4.573149345859 -2.371848099607 -3.997741820582 12.000000000000 C -4.088009454240 -1.071937692128 -3.885762453827 12.000000000000 C -3.152548228490 -0.770720175159 -2.921861031553 12.000000000000 H -0.205568828401 3.887702114303 1.235675802870 1.007825032230 H -1.599583768111 4.162543110512 3.235762724636 1.007825032230 H -1.686096677268 2.380209326172 4.940806085231 1.007825032230 H -0.370082896456 0.314601722768 4.628981671865 1.007825032230 H 0.996347837629 0.019549867612 2.621656932543 1.007825032230 H 2.843896974988 3.794966651961 1.540813125283 1.007825032230 H 3.855009120178 5.864913093603 0.662096348425 1.007825032230 H 3.653287269544 6.424993542708 -1.729793604868 1.007825032230 H 2.458854618353 4.898310939938 -3.261774636547 1.007825032230 H 1.446668004154 2.822876819337 -2.386721268355 1.007825032230 H 2.248408089051 -0.399492686050 -1.651588648030 1.007825032230 H 3.982701412334 -2.132155398965 -1.483215286277 1.007825032230 H 5.321135796326 -2.345836155178 0.585092850533 1.007825032230 H 4.948180041651 -0.784587721835 2.457426175487 1.007825032230 H 3.215461939667 0.942687405188 2.303517983213 1.007825032230 H -0.194055565945 -2.967854750618 -2.799171117376 1.007825032230 H 1.736047617517 -4.478360565762 -2.699225017903 1.007825032230 H 2.812774894117 -4.972939388518 -0.534151565969 1.007825032230 H 1.946736722104 -3.940325031505 1.534589301519 1.007825032230 H 0.042941991887 -2.407693672695 1.438860683469 1.007825032230 H -2.556185419023 1.098139534050 0.459916772231 1.007825032230 H -3.696517481320 1.472075764648 2.604179591296 1.007825032230 H -4.113666105845 -0.427972574848 4.131210144701 1.007825032230 H -3.430282521509 -2.705207588009 3.475959437919 1.007825032230 H -2.284831615780 -3.088767805969 1.342797271266 1.007825032230 H -2.830304869803 -3.825708052345 -1.491926984342 1.007825032230 H -4.503795333433 -4.364192495519 -3.220752132122 1.007825032230 H -5.301573033284 -2.613903022821 -4.761601087331 1.007825032230 H -4.445847777614 -0.304616683423 -4.560503079750 1.007825032230 H -2.771748950028 0.239681485529 -2.829174583109 1.007825032230 Nuclear repulsion = 6155.640006619937594 ==> Basis Set <== Basis Set: STO-3G Blend: STO-3G Number of shells: 159 Number of basis function: 255 Number of Cartesian functions: 257 Spherical Harmonics?: true Max angular momentum: 2 ==> DirectJKGrad: Integral-Direct SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No Integrals threads: 8 Schwarz Cutoff: 0E+00 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.014965379447 -0.033672094076 0.056813159223 2 -0.046809597353 -0.013287601383 -0.041088715947 3 -0.000458548921 -0.006433354512 -0.003629565873 4 0.000951398479 -0.000535291412 -0.002902085415 5 -0.001740243858 -0.000916417160 -0.000101327441 6 0.001458526977 -0.002235943708 -0.004672969012 7 -0.000683506379 -0.000527610607 0.000866968175 8 -0.002157673370 -0.001484165236 -0.002443070185 9 -0.000217325540 0.000853015776 0.006963662636 10 -0.001214676335 -0.002784927029 0.001588711734 11 0.000475199168 0.001350622801 -0.001926282234 12 0.000653942461 0.000372541782 0.001951890334 13 -0.004796001637 -0.007633317277 0.001724731773 14 -0.000965626135 0.000179099201 -0.002714004674 15 -0.014545928530 -0.014507812870 0.000753885685 16 -0.004767773491 -0.005128864335 -0.003537006113 17 0.000391637818 -0.000425038004 -0.001643281262 18 -0.002339401097 0.000640198116 -0.000753168335 19 0.001922286820 0.000287900544 0.000463954203 20 -0.000237557781 0.003180958470 0.000542630455 21 0.029228494327 0.051745681672 -0.022022547988 22 0.000580349161 0.006057828868 0.003259307348 23 -0.001821515728 0.002443705098 -0.000374656990 24 0.001693852543 0.000923084918 0.000091205984 25 -0.002461887016 0.004668145493 0.000458655532 26 0.001057901814 -0.000256307685 0.000625777485 27 0.001267559755 0.003216795746 -0.000527668437 28 0.016792545851 0.009903678336 0.006948043480 29 0.004261846434 0.006767535883 0.000878213002 30 -0.000921587796 0.001536377868 -0.000113403427 31 0.001802545634 0.000798251239 -0.001833459246 32 -0.001727832864 -0.001000242263 0.000832423320 33 -0.000229000354 -0.002060848215 -0.002542801760 34 0.003243742550 -0.006577310563 0.001816475391 35 0.002077308193 0.000629255500 0.002376923157 36 -0.001480078000 0.000730749978 -0.001696343261 37 0.000016049504 -0.001916906172 0.000727416248 38 0.006471004220 0.003415717013 0.005376531743 39 -0.000163399531 0.002353375043 -0.001482926486 40 -0.001312673169 -0.001272715121 -0.000746260259 41 -0.000263764766 -0.000491760054 -0.000097767538 42 -0.000312046609 -0.000096341098 -0.000086219080 43 -0.000562721980 0.000050438806 0.000030776754 44 -0.001482159389 -0.000794084955 -0.000949824337 45 0.000353061000 -0.000082764737 -0.000369797094 46 -0.000000456538 0.000427256029 -0.000256797451 47 -0.000217618286 0.000179395697 0.000066783676 48 0.000089596847 0.000301232394 0.000081512889 49 0.000916930443 -0.000697551355 -0.000049791558 50 -0.000363510906 -0.000152817015 0.000799413929 51 -0.000168090780 -0.000138949263 0.000189776299 52 -0.000181451309 -0.000414159238 0.000165684607 53 0.000272295547 -0.000664134107 -0.000011921522 54 -0.000037012065 -0.000267950313 0.000374592023 55 0.001224571515 0.001518824842 0.000248809885 56 0.000298636620 0.000400197412 0.000270158775 57 0.000259526973 0.000196675156 -0.000070269121 58 0.000532223799 0.000055173875 -0.000242382275 59 0.001228979068 0.001484546207 -0.000229178843 60 0.000707955021 -0.000473885291 0.000366140968 61 0.000260089312 -0.000029793093 0.000094882794 62 0.000310958553 0.000081720375 0.000353958779 63 -0.000095974342 0.000262497462 0.000619980855 64 0.000228118355 -0.000159152805 0.000404689195 65 -0.000417473492 0.000308178672 0.000033352803 66 -0.000206705794 0.000002797705 -0.000514381519 67 0.000188774346 -0.000151696253 -0.000205092450 68 -0.000108173805 -0.000251294930 -0.000199364557 69 -0.000714293576 0.000199648111 0.000873251521 *** tstop() called on ubuntu-thore at Fri Nov 1 15:29:58 2019 Module time: user time = 3464.89 seconds = 57.75 minutes system time = 0.00 seconds = 0.00 minutes total time = 2703 seconds = 45.05 minutes Total time: user time = 8596.81 seconds = 143.28 minutes system time = 69.65 seconds = 1.16 minutes total time = 7072 seconds = 117.87 minutes ----------------------------------------- OPTKING 2.0: for geometry optimizations - R.A. King, Bethel University ----------------------------------------- Internal coordinates to be generated automatically. Detected frag 1 with atoms: 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 ---Fragment 1 Bond Connectivity--- 1 : 2 15 21 28 2 : 1 3 9 15 3 : 2 4 8 4 : 3 5 40 5 : 4 6 41 6 : 5 7 42 7 : 6 8 43 8 : 3 7 44 9 : 2 10 14 10 : 9 11 45 11 : 10 12 46 12 : 11 13 47 13 : 12 14 48 14 : 9 13 49 15 : 1 2 16 20 16 : 15 17 50 17 : 16 18 51 18 : 17 19 52 19 : 18 20 53 20 : 15 19 54 21 : 1 22 28 34 22 : 21 23 27 23 : 22 24 55 24 : 23 25 56 25 : 24 26 57 26 : 25 27 58 27 : 22 26 59 28 : 1 21 29 33 29 : 28 30 60 30 : 29 31 61 31 : 30 32 62 32 : 31 33 63 33 : 28 32 64 34 : 21 35 39 35 : 34 36 65 36 : 35 37 66 37 : 36 38 67 38 : 37 39 68 39 : 34 38 69 40 : 4 41 : 5 42 : 6 43 : 7 44 : 8 45 : 10 46 : 11 47 : 12 48 : 13 49 : 14 50 : 16 51 : 17 52 : 18 53 : 19 54 : 20 55 : 23 56 : 24 57 : 25 58 : 26 59 : 27 60 : 29 61 : 30 62 : 31 63 : 32 64 : 33 65 : 35 66 : 36 67 : 37 68 : 38 69 : 39 ---Fragment 1 Geometry and Gradient--- PD -0.1984932037 0.4469164662 -0.7468610392 P 2.3247479105 3.1155883221 0.2436744266 C 1.0642521918 3.7159307190 3.4180943926 C -0.3788770125 5.8902135553 3.7711773238 C -1.8928227766 6.1761132774 5.8871784788 C -1.9913860040 4.2831679021 7.6903846884 C -0.5909366892 2.0964314772 7.3628533085 C 0.8926071657 1.8025200436 5.2286836267 C 3.9084418287 6.0098118259 -0.6914193524 C 5.2049506516 7.6124381400 0.9200955707 C 6.2865209560 9.8215653557 -0.0132497724 C 6.0768799649 10.4135150679 -2.5490496962 C 4.7995344309 8.7899163206 -4.1777612994 C 3.7302174681 6.6068946283 -3.2523529852 C 4.8230381044 0.6875138754 0.6340661233 C 5.3129362271 -0.9499418490 -1.3905205756 C 7.1833135576 -2.7775476649 -1.2229488518 C 8.6068594373 -2.9945947650 0.9625385063 C 8.2029966481 -1.3402345156 2.9556216040 C 6.3405328260 0.4950247948 2.7846020110 P -2.6880338664 -2.2872563522 -1.6466967078 C -0.5179529259 -4.9695420489 -1.2851574999 C 0.4549157437 -6.0648240602 -3.4729808622 C 2.5339314580 -7.6525422168 -3.3773587425 C 3.6807236138 -8.1700138978 -1.0836543626 C 2.7580705991 -7.0804435416 1.1101634142 C 0.7014975112 -5.4678399750 1.0026962029 C -4.2985771090 -1.9129176113 1.4418338445 C -5.1258276571 0.5058103371 2.1397982265 C -6.3693213620 0.8997459603 4.4126326173 C -6.8202063664 -1.1143334788 6.0220400536 C -6.0852520053 -3.5333429400 5.3286428238 C -4.8518697038 -3.9301948567 3.0509170702 C -5.0677879977 -3.3239235151 -3.8882969007 C -6.0056495822 -5.7588989195 -4.0822806526 C -7.7925982626 -6.3380461422 -5.9240224327 C -8.6419997945 -4.4821433194 -7.5546371612 C -7.7252182668 -2.0256686617 -7.3430268263 C -5.9574527491 -1.4564500504 -5.5215171263 H -0.3884687856 7.3466922534 2.3350888473 H -3.0227752365 7.8660664643 6.1147053565 H -3.1862609411 4.4979437477 9.3367703401 H -0.6993553180 0.5945110946 8.7475075996 H 1.8828245388 0.0369438956 4.9542135974 H 5.3741864117 7.1714476275 2.9117148173 H 7.2849114483 11.0830794965 1.2511807672 H 6.9037123971 12.1414781536 -3.2688361668 H 4.6465618110 9.2564661538 -6.1638607460 H 2.7338063223 5.3344640745 -4.5102495350 H 4.2488755066 -0.7549317658 -3.1210502167 H 7.5262149088 -4.0291897610 -2.8028706762 H 10.0554893314 -4.4329878685 1.1056652455 H 9.3507050982 -1.4826559157 4.6438624452 H 6.0763424328 1.7814210177 4.3530181133 H -0.3667118728 -5.6084326588 -5.2896667901 H 3.2806545379 -8.4628749603 -5.1007960348 H 5.3153742024 -9.3974934828 -1.0094001692 H 3.6787992431 -7.4461351548 2.8999534949 H 0.0811486039 -4.5498816354 2.7190526244 H -4.8304903678 2.0751829669 0.8691167400 H -6.9854056577 2.7818200311 4.9211862091 H -7.7737023116 -0.8087509557 7.8068557402 H -6.4822944986 -5.1121014538 6.5686113609 H -4.3177059966 -5.8369252184 2.5375190847 H -5.3485010555 -7.2295404549 -2.8193333996 H -8.5109397053 -8.2471285753 -6.0863394477 H -10.0185210670 -4.9395608316 -8.9981219737 H -8.4014346952 -0.5756421049 -8.6181018150 H -5.2378464041 0.4529323650 -5.3463651232 0.0149653794 -0.0336720941 0.0568131592 -0.0468095974 -0.0132876014 -0.0410887159 -0.0004585489 -0.0064333545 -0.0036295659 0.0009513985 -0.0005352914 -0.0029020854 -0.0017402439 -0.0009164172 -0.0001013274 0.0014585270 -0.0022359437 -0.0046729690 -0.0006835064 -0.0005276106 0.0008669682 -0.0021576734 -0.0014841652 -0.0024430702 -0.0002173255 0.0008530158 0.0069636626 -0.0012146763 -0.0027849270 0.0015887117 0.0004751992 0.0013506228 -0.0019262822 0.0006539425 0.0003725418 0.0019518903 -0.0047960016 -0.0076333173 0.0017247318 -0.0009656261 0.0001790992 -0.0027140047 -0.0145459285 -0.0145078129 0.0007538857 -0.0047677735 -0.0051288643 -0.0035370061 0.0003916378 -0.0004250380 -0.0016432813 -0.0023394011 0.0006401981 -0.0007531683 0.0019222868 0.0002879005 0.0004639542 -0.0002375578 0.0031809585 0.0005426305 0.0292284943 0.0517456817 -0.0220225480 0.0005803492 0.0060578289 0.0032593073 -0.0018215157 0.0024437051 -0.0003746570 0.0016938525 0.0009230849 0.0000912060 -0.0024618870 0.0046681455 0.0004586555 0.0010579018 -0.0002563077 0.0006257775 0.0012675598 0.0032167957 -0.0005276684 0.0167925459 0.0099036783 0.0069480435 0.0042618464 0.0067675359 0.0008782130 -0.0009215878 0.0015363779 -0.0001134034 0.0018025456 0.0007982512 -0.0018334592 -0.0017278329 -0.0010002423 0.0008324233 -0.0002290004 -0.0020608482 -0.0025428018 0.0032437425 -0.0065773106 0.0018164754 0.0020773082 0.0006292555 0.0023769232 -0.0014800780 0.0007307500 -0.0016963433 0.0000160495 -0.0019169062 0.0007274162 0.0064710042 0.0034157170 0.0053765317 -0.0001633995 0.0023533750 -0.0014829265 -0.0013126732 -0.0012727151 -0.0007462603 -0.0002637648 -0.0004917601 -0.0000977675 -0.0003120466 -0.0000963411 -0.0000862191 -0.0005627220 0.0000504388 0.0000307768 -0.0014821594 -0.0007940850 -0.0009498243 0.0003530610 -0.0000827647 -0.0003697971 -0.0000004565 0.0004272560 -0.0002567975 -0.0002176183 0.0001793957 0.0000667837 0.0000895968 0.0003012324 0.0000815129 0.0009169304 -0.0006975514 -0.0000497916 -0.0003635109 -0.0001528170 0.0007994139 -0.0001680908 -0.0001389493 0.0001897763 -0.0001814513 -0.0004141592 0.0001656846 0.0002722955 -0.0006641341 -0.0000119215 -0.0000370121 -0.0002679503 0.0003745920 0.0012245715 0.0015188248 0.0002488099 0.0002986366 0.0004001974 0.0002701588 0.0002595270 0.0001966752 -0.0000702691 0.0005322238 0.0000551739 -0.0002423823 0.0012289791 0.0014845462 -0.0002291788 0.0007079550 -0.0004738853 0.0003661410 0.0002600893 -0.0000297931 0.0000948828 0.0003109586 0.0000817204 0.0003539588 -0.0000959743 0.0002624975 0.0006199809 0.0002281184 -0.0001591528 0.0004046892 -0.0004174735 0.0003081787 0.0000333528 -0.0002067058 0.0000027977 -0.0005143815 0.0001887743 -0.0001516963 -0.0002050925 -0.0001081738 -0.0002512949 -0.0001993646 -0.0007142936 0.0001996481 0.0008732515 Previous optimization step data not found. Starting new optimization. ---Fragment 1 Intrafragment Coordinates--- - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,2) = 3.803908 2.012941 R(1,15) = 5.213504 2.758867 R(1,21) = 3.805682 2.013880 R(1,28) = 5.212474 2.758323 R(2,3) = 3.467882 1.835124 R(2,9) = 3.429142 1.814624 R(2,15) = 3.505625 1.855097 R(3,4) = 2.633400 1.393535 R(3,8) = 2.639855 1.396951 R(4,5) = 2.617486 1.385114 R(4,40) = 2.045427 1.082393 R(5,6) = 2.616201 1.384434 R(5,41) = 2.045606 1.082488 R(6,7) = 2.617318 1.385025 R(6,42) = 2.045590 1.082480 R(7,8) = 2.615715 1.384177 R(7,43) = 2.045675 1.082525 R(8,44) = 2.042822 1.081015 R(9,10) = 2.616549 1.384618 R(9,14) = 2.635650 1.394726 R(10,11) = 2.630812 1.392166 R(10,45) = 2.046866 1.083155 R(11,12) = 2.612400 1.382423 R(11,46) = 2.046213 1.082809 R(12,13) = 2.630663 1.392087 R(12,47) = 2.046363 1.082889 R(13,14) = 2.601039 1.376410 R(13,48) = 2.045889 1.082638 R(14,49) = 2.047979 1.083744 R(15,16) = 2.649568 1.402091 R(15,20) = 2.639062 1.396531 R(16,17) = 2.620407 1.386660 R(16,50) = 2.040830 1.079961 R(17,18) = 2.617240 1.384984 R(17,51) = 2.044589 1.081950 R(18,19) = 2.621525 1.387251 R(18,52) = 2.046458 1.082939 R(19,20) = 2.620343 1.386626 R(19,53) = 2.046381 1.082898 R(20,54) = 2.045615 1.082493 R(21,22) = 3.469095 1.835766 R(21,28) = 3.503284 1.853858 R(21,34) = 3.429676 1.814907 R(22,23) = 2.633000 1.393323 R(22,27) = 2.640007 1.397031 R(23,24) = 2.617690 1.385222 R(23,55) = 2.045413 1.082386 R(24,25) = 2.616102 1.384381 R(24,56) = 2.045598 1.082484 R(25,26) = 2.617497 1.385120 R(25,57) = 2.045557 1.082462 R(26,27) = 2.615632 1.384133 R(26,58) = 2.045683 1.082529 R(27,59) = 2.042880 1.081046 R(28,29) = 2.649857 1.402244 R(28,33) = 2.639070 1.396536 R(29,30) = 2.620542 1.386731 R(29,60) = 2.040781 1.079935 R(30,31) = 2.617252 1.384990 R(30,61) = 2.044600 1.081956 R(31,32) = 2.621558 1.387269 R(31,62) = 2.046485 1.082953 R(32,33) = 2.620450 1.386682 R(32,63) = 2.046373 1.082894 R(33,64) = 2.045612 1.082491 R(34,35) = 2.616547 1.384617 R(34,39) = 2.635596 1.394698 R(35,36) = 2.630705 1.392109 R(35,65) = 2.046867 1.083156 R(36,37) = 2.612425 1.382436 R(36,66) = 2.046206 1.082805 R(37,38) = 2.630501 1.392001 R(37,67) = 2.046385 1.082900 R(38,39) = 2.601327 1.376563 R(38,68) = 2.045889 1.082638 R(39,69) = 2.047987 1.083748 B(1,2,3) = 1.689787 96.817635 B(1,2,9) = 2.545369 145.838896 B(1,2,15) = 1.586601 90.905557 B(1,15,2) = 0.817642 46.847413 B(1,15,16) = 1.517944 86.971793 B(1,15,20) = 2.443885 140.024285 B(1,21,22) = 1.692744 96.987100 B(1,21,28) = 1.586311 90.888912 B(1,21,34) = 2.542068 145.649750 B(1,28,21) = 0.818355 46.888291 B(1,28,29) = 1.513688 86.727936 B(1,28,33) = 2.444933 140.084353 B(2,1,15) = 0.737350 42.247030 L(2,1,21) = 3.110885 178.240597 l(2,1,21) = 3.141593 180.000000 B(2,1,28) = 2.389182 136.890067 B(2,3,4) = 2.054267 117.700850 B(2,3,8) = 2.124668 121.734497 B(2,9,10) = 2.186881 125.299036 B(2,9,14) = 2.009684 115.146411 B(2,15,16) = 2.065443 118.341152 B(2,15,20) = 2.154418 123.439070 B(3,2,9) = 1.845613 105.745810 B(3,2,15) = 1.851465 106.081132 B(3,4,5) = 2.112436 121.033666 B(3,4,40) = 2.090191 119.759141 B(3,8,7) = 2.111845 120.999805 B(3,8,44) = 2.097605 120.183901 B(4,3,8) = 2.061058 118.089947 B(4,5,6) = 2.094341 119.996893 B(4,5,41) = 2.093990 119.976763 B(5,4,40) = 2.079555 119.149702 B(5,6,7) = 2.092207 119.874651 B(5,6,42) = 2.095290 120.051271 B(6,5,41) = 2.094715 120.018312 B(6,7,8) = 2.093765 119.963898 B(6,7,43) = 2.094796 120.022994 B(7,6,42) = 2.095535 120.065303 B(7,8,44) = 2.073344 118.793843 B(8,7,43) = 2.094190 119.988224 B(9,2,15) = 1.860658 106.607831 B(9,10,11) = 2.093850 119.968744 B(9,10,45) = 2.103980 120.549194 B(9,14,13) = 2.103694 120.532815 B(9,14,49) = 2.081681 119.271527 B(10,9,14) = 2.086543 119.550103 B(10,11,12) = 2.096305 120.109426 B(10,11,46) = 2.093307 119.937638 B(11,10,45) = 2.085321 119.480089 B(11,12,13) = 2.094498 120.005873 B(11,12,47) = 2.094785 120.022333 B(12,11,46) = 2.093559 119.952118 B(12,13,14) = 2.091324 119.824059 B(12,13,48) = 2.090467 119.774942 B(13,12,47) = 2.093902 119.971734 B(13,14,49) = 2.097806 120.195413 B(14,13,48) = 2.101385 120.400486 B(15,1,21) = 2.383080 136.540454 B(15,1,28) = 2.301374 131.858998 B(15,16,17) = 2.110802 120.940055 B(15,16,50) = 2.085735 119.503829 B(15,20,19) = 2.109440 120.862021 B(15,20,54) = 2.099785 120.308799 B(16,15,20) = 2.061533 118.117136 B(16,17,18) = 2.093781 119.964819 B(16,17,51) = 2.091227 119.818465 B(17,16,50) = 2.086356 119.539385 B(17,18,19) = 2.092929 119.916010 B(17,18,52) = 2.096370 120.113163 B(18,17,51) = 2.098177 120.216701 B(18,19,20) = 2.096558 120.123903 B(18,19,53) = 2.090815 119.794895 B(19,18,52) = 2.093746 119.962823 B(19,20,54) = 2.073959 118.829081 B(20,19,53) = 2.095808 120.080946 B(21,1,28) = 0.736927 42.222797 B(21,22,23) = 2.055756 117.786138 B(21,22,27) = 2.123749 121.681880 B(21,28,29) = 2.063792 118.246556 B(21,28,33) = 2.155842 123.520625 B(21,34,35) = 2.187626 125.341713 B(21,34,39) = 2.009830 115.154749 B(22,21,28) = 1.852839 106.159875 B(22,21,34) = 1.842586 105.572374 B(22,23,24) = 2.112283 121.024909 B(22,23,55) = 2.090666 119.786349 B(22,27,26) = 2.111989 121.008032 B(22,27,59) = 2.097880 120.199693 B(23,22,27) = 2.061105 118.092619 B(23,24,25) = 2.094573 120.010199 B(23,24,56) = 2.093718 119.961214 B(24,23,55) = 2.079232 119.131224 B(24,25,26) = 2.092076 119.867120 B(24,25,57) = 2.095348 120.054600 B(25,24,56) = 2.094751 120.020389 B(25,26,27) = 2.093650 119.957302 B(25,26,58) = 2.094660 120.015186 B(26,25,57) = 2.095608 120.069487 B(26,27,59) = 2.072902 118.768555 B(27,26,58) = 2.094444 120.002812 B(28,21,34) = 1.864521 106.829210 B(28,29,30) = 2.110405 120.917308 B(28,29,60) = 2.086042 119.521429 B(28,33,32) = 2.109343 120.856473 B(28,33,64) = 2.099858 120.312980 B(29,28,33) = 2.061978 118.142641 B(29,30,31) = 2.093699 119.960106 B(29,30,61) = 2.091035 119.807453 B(30,29,60) = 2.086444 119.544446 B(30,31,32) = 2.093403 119.943134 B(30,31,62) = 2.096307 120.109521 B(31,30,61) = 2.098452 120.232424 B(31,32,33) = 2.096246 120.106059 B(31,32,63) = 2.091189 119.816298 B(32,31,62) = 2.093336 119.939342 B(32,33,64) = 2.073982 118.830417 B(33,32,63) = 2.095746 120.077398 B(34,35,36) = 2.094681 120.016394 B(34,35,65) = 2.103433 120.517810 B(34,39,38) = 2.103958 120.547895 B(34,39,69) = 2.081737 119.274764 B(35,34,39) = 2.085705 119.502085 B(35,36,37) = 2.096061 120.095424 B(35,36,66) = 2.093697 119.959982 B(36,35,65) = 2.085037 119.463818 B(36,37,38) = 2.094263 119.992442 B(36,37,67) = 2.094622 120.013015 B(37,36,66) = 2.093414 119.943774 B(37,38,39) = 2.091525 119.835574 B(37,38,68) = 2.090395 119.770811 B(38,37,67) = 2.094299 119.994492 B(38,39,69) = 2.097486 120.177119 B(39,38,68) = 2.101256 120.393090 D(1,2,3,4) = -1.795014 -102.846743 D(1,2,3,8) = 1.029008 58.957804 D(1,2,9,10) = 2.863037 164.039961 D(1,2,9,14) = -0.265031 -15.185165 D(1,2,15,16) = 0.942288 53.989146 D(1,2,15,20) = -2.264894 -129.768882 D(1,15,2,3) = 1.699265 97.360728 D(1,15,2,9) = -2.622573 -150.262346 D(1,15,16,17) = -2.526250 -144.743441 D(1,15,16,50) = 0.641433 36.751382 D(1,15,20,19) = 2.095899 120.086180 D(1,15,20,54) = -1.043670 -59.797911 D(1,21,22,23) = -1.796963 -102.958376 D(1,21,22,27) = 1.029296 58.974342 D(1,21,28,29) = 0.937627 53.722075 D(1,21,28,33) = -2.265439 -129.800118 D(1,21,34,35) = 2.866978 164.265744 D(1,21,34,39) = -0.266883 -15.291289 D(1,28,21,22) = 1.702336 97.536696 D(1,28,21,34) = -2.620633 -150.151182 D(1,28,29,30) = -2.524828 -144.661988 D(1,28,29,60) = 0.642919 36.836572 D(1,28,33,32) = 2.089885 119.741588 D(1,28,33,64) = -1.049399 -60.126127 D(2,1,15,16) = -2.347906 -134.525128 D(2,1,15,20) = 1.628290 93.294145 D(2,1,28,21) = -3.102462 -177.757962 D(2,1,28,29) = 0.830503 47.584306 D(2,1,28,33) = -1.471730 -84.323904 D(2,3,4,5) = 2.863410 164.061284 D(2,3,4,40) = -0.229645 -13.157697 D(2,3,8,7) = -2.866277 -164.225572 D(2,3,8,44) = 0.244871 14.030081 D(2,9,10,11) = -3.110579 -178.223074 D(2,9,10,45) = 0.022050 1.263345 D(2,9,14,13) = 3.112318 178.322699 D(2,9,14,49) = -0.026140 -1.497731 D(2,15,1,21) = -3.108873 -178.125325 D(2,15,1,28) = -2.061726 -118.128189 D(2,15,16,17) = 3.124700 179.032105 D(2,15,16,50) = 0.009197 0.526928 D(2,15,20,19) = -3.126371 -179.127870 D(2,15,20,54) = 0.017245 0.988039 D(3,2,1,15) = -1.855523 -106.313652 D(3,2,1,28) = -0.004941 -0.283077 D(3,2,9,10) = 0.604061 34.610123 D(3,2,9,14) = -2.524008 -144.615003 D(3,2,15,16) = 2.641554 151.349874 D(3,2,15,20) = -0.565629 -32.408155 D(3,4,5,6) = -0.001521 -0.087141 D(3,4,5,41) = -3.125125 -179.056500 D(3,8,7,6) = 0.033168 1.900380 D(3,8,7,43) = -3.140082 -179.913474 D(4,3,2,9) = 0.894529 51.252751 D(4,3,2,15) = 2.866322 164.228175 D(4,3,8,7) = -0.043439 -2.488863 D(4,3,8,44) = 3.067709 175.766789 D(4,5,6,7) = -0.009663 -0.553645 D(4,5,6,42) = -3.132462 -179.476875 D(5,4,3,8) = 0.027594 1.581001 D(5,6,7,8) = -0.006000 -0.343750 D(5,6,7,43) = -3.115923 -178.529261 D(6,5,4,40) = 3.091825 177.148509 D(6,7,8,44) = -3.078395 -176.379050 D(7,6,5,41) = 3.113934 178.415282 D(8,3,2,9) = -2.564634 -146.942702 D(8,3,2,15) = -0.592841 -33.967278 D(8,3,4,40) = -3.065461 -175.637980 D(8,7,6,42) = 3.116797 178.579327 D(9,2,1,15) = 2.132187 122.165338 D(9,2,1,28) = -2.300415 -131.804087 D(9,2,15,16) = -1.680284 -96.273200 D(9,2,15,20) = 1.395718 79.968772 D(9,10,11,12) = -0.004416 -0.253004 D(9,10,11,46) = 3.131432 179.417857 D(9,14,13,12) = 0.003548 0.203290 D(9,14,13,48) = -3.133487 -179.535575 D(10,9,2,15) = -1.361317 -77.997699 D(10,9,14,13) = -0.016586 -0.950332 D(10,9,14,49) = 3.128140 179.229238 D(10,11,12,13) = -0.008701 -0.498559 D(10,11,12,47) = 3.131331 179.412038 D(11,10,9,14) = 0.016940 0.970607 D(11,12,13,14) = 0.009124 0.522786 D(11,12,13,48) = -3.136997 -179.736703 D(12,11,10,45) = -3.137141 -179.744930 D(12,13,14,49) = -3.141208 -179.977941 D(13,12,11,46) = 3.138637 179.830628 D(14,9,2,15) = 1.793800 102.777174 D(14,9,10,45) = -3.133616 -179.542974 D(14,13,12,47) = -3.130909 -179.387856 D(15,1,21,22) = -0.001655 -0.094821 D(15,1,21,28) = 1.855370 106.304866 D(15,1,21,34) = -2.291482 -131.292247 D(15,1,28,21) = -2.052092 -117.576194 D(15,1,28,29) = 1.880873 107.766074 D(15,1,28,33) = -0.421360 -24.142136 D(15,2,1,28) = 1.850583 106.030575 D(15,16,17,18) = -0.006041 -0.346128 D(15,16,17,51) = 3.136355 179.699915 D(15,20,19,18) = 0.016346 0.936570 D(15,20,19,53) = -3.128464 -179.247777 D(16,15,1,21) = 0.826406 47.349547 D(16,15,1,28) = 1.873553 107.346683 D(16,15,20,19) = -0.050231 -2.878007 D(16,15,20,54) = 3.093385 177.237902 D(16,17,18,19) = -0.029128 -1.668915 D(16,17,18,52) = 3.130431 179.360465 D(17,16,15,20) = 0.045159 2.587416 D(17,18,19,20) = 0.024105 1.381100 D(17,18,19,53) = -3.114280 -178.435082 D(18,17,16,50) = 3.109453 178.158523 D(18,19,20,54) = -3.127240 -179.177653 D(19,18,17,51) = 3.111658 178.284857 D(20,15,1,21) = -1.480583 -84.831179 D(20,15,1,28) = -0.433436 -24.834043 D(20,15,16,50) = -3.070344 -175.917761 D(20,19,18,52) = -3.135427 -179.646719 D(21,1,28,29) = -2.350221 -134.657732 D(21,1,28,33) = 1.630732 93.434058 D(21,22,23,24) = 2.865044 164.154914 D(21,22,23,55) = -0.227991 -13.062894 D(21,22,27,26) = -2.868086 -164.329198 D(21,22,27,59) = 0.242207 13.877435 D(21,28,29,30) = 3.127951 179.218369 D(21,28,29,60) = 0.012513 0.716928 D(21,28,33,32) = -3.129755 -179.321765 D(21,28,33,64) = 0.014146 0.810520 D(21,34,35,36) = -3.115349 -178.496354 D(21,34,35,65) = 0.017266 0.989268 D(21,34,39,38) = 3.116546 178.564946 D(21,34,39,69) = -0.022066 -1.264278 D(22,21,1,28) = -1.857025 -106.399686 D(22,21,28,29) = 2.639964 151.258771 D(22,21,28,33) = -0.563103 -32.263423 D(22,21,34,35) = 0.612602 35.099502 D(22,21,34,39) = -2.521260 -144.457531 D(22,23,24,25) = -0.001624 -0.093033 D(22,23,24,56) = -3.125043 -179.051786 D(22,27,26,25) = 0.032547 1.864804 D(22,27,26,58) = -3.140589 -179.942478 D(23,22,21,28) = 2.863618 164.073199 D(23,22,21,34) = 0.888201 50.890140 D(23,22,27,26) = -0.042753 -2.449588 D(23,22,27,59) = 3.067539 175.757045 D(23,24,25,26) = -0.009479 -0.543099 D(23,24,25,57) = -3.132260 -179.465285 D(24,23,22,27) = 0.027265 1.562168 D(24,25,26,27) = -0.005826 -0.333793 D(24,25,26,58) = -3.115871 -178.526286 D(25,24,23,55) = 3.091723 177.142700 D(25,26,27,59) = -3.078185 -176.366988 D(26,25,24,56) = 3.113930 178.415034 D(27,22,21,28) = -0.593309 -33.994083 D(27,22,21,34) = -2.568726 -147.177142 D(27,22,23,55) = -3.065769 -175.655640 D(27,26,25,57) = 3.116953 178.588231 D(28,1,21,34) = 2.136333 122.402887 D(28,21,34,35) = -1.354646 -77.615474 D(28,21,34,39) = 1.794678 102.827493 D(28,29,30,31) = -0.005733 -0.328493 D(28,29,30,61) = 3.136711 179.720329 D(28,33,32,31) = 0.016086 0.921638 D(28,33,32,63) = -3.128662 -179.259152 D(29,28,21,34) = -1.683005 -96.429107 D(29,28,33,32) = -0.049577 -2.840532 D(29,28,33,64) = 3.094325 177.291753 D(29,30,31,32) = -0.029015 -1.662420 D(29,30,31,62) = 3.130549 179.367238 D(30,29,28,33) = 0.044475 2.548252 D(30,31,32,33) = 0.023967 1.373204 D(30,31,32,63) = -3.114479 -178.446479 D(31,30,29,60) = 3.109699 178.172606 D(31,32,33,64) = -3.127782 -179.208719 D(32,31,30,61) = 3.111722 178.288548 D(33,28,21,34) = 1.397113 80.048699 D(33,28,29,60) = -3.070962 -175.953189 D(33,32,31,62) = -3.135566 -179.654688 D(34,35,36,37) = -0.004956 -0.283938 D(34,35,36,66) = 3.130886 179.386527 D(34,39,38,37) = 0.003984 0.228290 D(34,39,38,68) = -3.132998 -179.507573 D(35,34,39,38) = -0.017800 -1.019887 D(35,34,39,69) = 3.126773 179.150889 D(35,36,37,38) = -0.008957 -0.513223 D(35,36,37,67) = 3.131199 179.404478 D(36,35,34,39) = 0.018203 1.042954 D(36,37,38,39) = 0.009431 0.540376 D(36,37,38,68) = -3.136742 -179.722105 D(37,36,35,65) = -3.137666 -179.774993 D(37,38,39,69) = -3.140616 -179.944028 D(38,37,36,66) = 3.138386 179.816259 D(39,34,35,65) = -3.132367 -179.471424 D(39,38,37,67) = -3.130725 -179.377340 D(40,4,5,41) = -0.031780 -1.820850 D(41,5,6,42) = -0.008865 -0.507948 D(42,6,7,43) = 0.006873 0.393816 D(43,7,8,44) = 0.031540 1.807096 D(45,10,11,46) = -0.001293 -0.074069 D(46,11,12,47) = -0.004516 -0.258775 D(47,12,13,48) = 0.006155 0.352655 D(48,13,14,49) = 0.004943 0.283194 D(50,16,17,51) = -0.031336 -1.795434 D(51,17,18,52) = -0.011969 -0.685764 D(52,18,19,53) = 0.009374 0.537099 D(53,19,20,54) = 0.011135 0.638000 D(55,23,24,56) = -0.031696 -1.816054 D(56,24,25,57) = -0.008851 -0.507152 D(57,25,26,58) = 0.006907 0.395738 D(58,26,27,59) = 0.031865 1.825730 D(60,29,30,61) = -0.031042 -1.778572 D(61,30,31,62) = -0.011900 -0.681793 D(62,31,32,63) = 0.009174 0.525628 D(63,32,33,64) = 0.010655 0.610491 D(65,35,36,66) = -0.001824 -0.104528 D(66,36,37,67) = -0.004643 -0.266041 D(67,37,38,68) = 0.006286 0.360179 D(68,38,39,69) = 0.005587 0.320109 R(1,5) = 8.927762 4.724368 R(1,6) = 9.440255 4.995568 R(1,7) = 8.285070 4.384270 R(1,18) = 9.607304 5.083966 R(1,24) = 8.943539 4.732717 R(1,25) = 9.455858 5.003824 R(1,26) = 8.297648 4.390926 R(1,31) = 9.597010 5.078519 R(3,29) = 7.089147 3.751415 R(4,10) = 6.501835 3.440623 R(5,30) = 7.074841 3.743845 R(6,30) = 6.430981 3.403129 R(7,29) = 7.097578 3.755877 R(7,30) = 6.597392 3.491190 R(7,31) = 7.135166 3.775767 R(8,20) = 6.112526 3.234609 R(8,29) = 6.887977 3.644960 R(16,22) = 7.082906 3.748112 R(16,26) = 7.096746 3.755436 R(16,27) = 6.885075 3.643425 R(17,24) = 7.072751 3.742739 R(17,25) = 6.431659 3.403487 R(17,26) = 6.598568 3.491812 R(18,26) = 7.136125 3.776275 R(23,35) = 6.496441 3.437768 R(27,33) = 6.115509 3.236188 Current energy : -6926.8609185201 Generating empirical Hessian (Schlegel '84) for each fragment. Taking RFO optimization step. Going to follow RFO solution 1. Using RFO vector 1. Determining step-restricting scale parameter for RS-RFO. Maximum step size allowed 0.50000 Iter |step| alpha rfo_root ------------------------------------------------ 0 0.56616 1.00000 1 1 0.51130 1.34906 1 2 0.50043 1.43532 1 3 0.50000 1.43888 1 ------------------------------------------------ Norm of target step-size 0.50000 Projected energy change by RFO approximation: -0.0243889265 Back-transformation to cartesian coordinates... Successfully converged to displaced geometry. --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- --------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ 1 R(1,2) = 2.012941 0.299712 0.080030 2.092971 2 R(1,15) = 2.758867 0.112571 0.061253 2.820121 3 R(1,21) = 2.013880 0.299169 0.080040 2.093920 4 R(1,28) = 2.758323 0.114090 0.062748 2.821070 5 R(2,3) = 1.835124 0.019655 0.006263 1.841387 6 R(2,9) = 1.814624 0.083104 0.018618 1.833242 7 R(2,15) = 1.855097 -0.049807 -0.014781 1.840316 8 R(3,4) = 1.393535 -0.020346 -0.000556 1.392979 9 R(3,8) = 1.396951 -0.017516 -0.002451 1.394500 10 R(4,5) = 1.385114 -0.034568 -0.002955 1.382159 11 R(4,40) = 1.082393 0.003099 0.000484 1.082877 12 R(5,6) = 1.384434 -0.006201 -0.000399 1.384035 13 R(5,41) = 1.082488 0.002236 0.000349 1.082837 14 R(6,7) = 1.385025 -0.008183 -0.000031 1.384994 15 R(6,42) = 1.082480 -0.000847 -0.000132 1.082348 16 R(7,8) = 1.384177 -0.037117 -0.003728 1.380449 17 R(7,43) = 1.082525 -0.000112 -0.000018 1.082507 18 R(8,44) = 1.081015 -0.000787 -0.000122 1.080893 19 R(9,10) = 1.384618 0.014035 0.001958 1.386576 20 R(9,14) = 1.394726 0.015756 0.002231 1.396957 21 R(10,11) = 1.392166 -0.012695 -0.001848 1.390318 22 R(10,45) = 1.083155 0.002577 0.000403 1.083558 23 R(11,12) = 1.382423 0.003880 0.000190 1.382613 24 R(11,46) = 1.082809 -0.000861 -0.000135 1.082674 25 R(12,13) = 1.392087 -0.018538 -0.002261 1.389826 26 R(12,47) = 1.082889 -0.000330 -0.000052 1.082837 27 R(13,14) = 1.376410 0.064962 0.007837 1.384248 28 R(13,48) = 1.082638 0.000141 0.000022 1.082660 29 R(14,49) = 1.083744 -0.000147 -0.000023 1.083721 30 R(15,16) = 1.402091 -0.009673 -0.003130 1.398962 31 R(15,20) = 1.396531 -0.017075 -0.002013 1.394518 32 R(16,17) = 1.386660 0.000906 -0.000906 1.385754 33 R(16,50) = 1.079961 0.004144 0.000642 1.080603 34 R(17,18) = 1.384984 0.016325 -0.000318 1.384666 35 R(17,51) = 1.081950 0.000740 0.000115 1.082065 36 R(18,19) = 1.387251 0.001242 -0.000976 1.386275 37 R(18,52) = 1.082939 -0.001436 -0.000225 1.082714 38 R(19,20) = 1.386626 -0.015640 -0.002757 1.383868 39 R(19,53) = 1.082898 -0.001558 -0.000244 1.082655 40 R(20,54) = 1.082493 -0.001017 -0.000159 1.082334 41 R(21,22) = 1.835766 0.018058 0.005872 1.841638 42 R(21,28) = 1.853858 -0.049356 -0.015116 1.838742 43 R(21,34) = 1.814907 0.082240 0.018274 1.833181 44 R(22,23) = 1.393323 -0.019663 -0.000486 1.392837 45 R(22,27) = 1.397031 -0.018119 -0.002620 1.394411 46 R(23,24) = 1.385222 -0.033695 -0.002739 1.382483 47 R(23,55) = 1.082386 0.003081 0.000481 1.082867 48 R(24,25) = 1.384381 -0.006396 -0.000370 1.384012 49 R(24,56) = 1.082484 0.002283 0.000357 1.082840 50 R(25,26) = 1.385120 -0.008082 0.000018 1.385138 51 R(25,57) = 1.082462 -0.000715 -0.000112 1.082350 52 R(26,27) = 1.384133 -0.036593 -0.003680 1.380453 53 R(26,58) = 1.082529 -0.000145 -0.000023 1.082506 54 R(27,59) = 1.081046 -0.000835 -0.000130 1.080916 55 R(28,29) = 1.402244 -0.010297 -0.003241 1.399003 56 R(28,33) = 1.396536 -0.017813 -0.002163 1.394372 57 R(29,30) = 1.386731 0.000157 -0.001078 1.385653 58 R(29,60) = 1.079935 0.004037 0.000626 1.080560 59 R(30,31) = 1.384990 0.015454 -0.000503 1.384487 60 R(30,61) = 1.081956 0.000677 0.000106 1.082061 61 R(31,32) = 1.387269 0.000958 -0.001026 1.386243 62 R(31,62) = 1.082953 -0.001450 -0.000227 1.082727 63 R(32,33) = 1.386682 -0.016388 -0.002902 1.383781 64 R(32,63) = 1.082894 -0.001580 -0.000247 1.082647 65 R(33,64) = 1.082491 -0.000876 -0.000137 1.082354 66 R(34,35) = 1.384617 0.014518 0.001963 1.386580 67 R(34,39) = 1.394698 0.015847 0.002217 1.396915 68 R(35,36) = 1.392109 -0.012985 -0.001856 1.390253 69 R(35,65) = 1.083156 0.002759 0.000432 1.083587 70 R(36,37) = 1.382436 0.004585 0.000298 1.382734 71 R(36,66) = 1.082805 -0.000913 -0.000143 1.082663 72 R(37,38) = 1.392001 -0.018247 -0.002227 1.389774 73 R(37,67) = 1.082900 -0.000425 -0.000066 1.082834 74 R(38,39) = 1.376563 0.063749 0.007673 1.384236 75 R(38,68) = 1.082638 0.000149 0.000023 1.082661 76 R(39,69) = 1.083748 -0.000081 -0.000013 1.083736 77 B(1,2,3) = 96.817635 -0.000220 -0.055464 96.762171 78 B(1,2,9) = 145.838896 0.000142 0.342054 146.180950 79 B(1,2,15) = 90.905557 -0.000272 0.476439 91.381996 80 B(1,15,2) = 46.847413 0.000568 1.049574 47.896988 81 B(1,15,16) = 86.971793 -0.000422 -1.333756 85.638037 82 B(1,15,20) = 140.024285 -0.000043 0.188867 140.213151 83 B(1,21,22) = 96.987100 -0.000225 -0.114300 96.872800 84 B(1,21,28) = 90.888912 -0.000266 0.547030 91.435942 85 B(1,21,34) = 145.649750 0.000143 0.362061 146.011810 86 B(1,28,21) = 46.888291 0.000564 1.014631 47.902922 87 B(1,28,29) = 86.727936 -0.000418 -1.280192 85.447744 88 B(1,28,33) = 140.084353 -0.000044 0.174904 140.259257 89 B(2,1,15) = 42.247030 -0.000296 -1.526013 40.721017 90 L(2,1,21) = 178.240597 -0.000704 -4.314626 173.925971 91 l(2,1,21) = 180.000000 0.000007 0.000000 180.000000 92 B(2,1,28) = 136.890067 -0.000136 -1.173374 135.716694 93 B(2,3,4) = 117.700850 0.000083 0.544495 118.245345 94 B(2,3,8) = 121.734497 -0.000106 -0.529664 121.204833 95 B(2,9,10) = 125.299036 -0.000697 -1.602533 123.696502 96 B(2,9,14) = 115.146411 0.001046 2.480705 117.627116 97 B(2,15,16) = 118.341152 0.000260 1.135317 119.476469 98 B(2,15,20) = 123.439070 -0.000503 -1.217271 122.221799 99 B(3,2,9) = 105.745810 0.000060 -0.361555 105.384255 100 B(3,2,15) = 106.081132 0.000275 0.704989 106.786121 101 B(3,4,5) = 121.033666 -0.000134 -0.182349 120.851317 102 B(3,4,40) = 119.759141 0.000084 0.182671 119.941812 103 B(3,8,7) = 120.999805 0.000063 0.013771 121.013576 104 B(3,8,44) = 120.183901 -0.000029 0.007858 120.191759 105 B(4,3,8) = 118.089947 0.000051 0.084314 118.174261 106 B(4,5,6) = 119.996893 0.000165 0.250212 120.247105 107 B(4,5,41) = 119.976763 -0.000096 -0.208302 119.768460 108 B(5,4,40) = 119.149702 0.000050 0.009242 119.158944 109 B(5,6,7) = 119.874651 -0.000124 -0.287851 119.586800 110 B(5,6,42) = 120.051271 0.000065 0.152194 120.203466 111 B(6,5,41) = 120.018312 -0.000067 -0.034668 119.983644 112 B(6,7,8) = 119.963898 -0.000025 0.130860 120.094758 113 B(6,7,43) = 120.022994 0.000043 0.059608 120.082602 114 B(7,6,42) = 120.065303 0.000059 0.139748 120.205051 115 B(7,8,44) = 118.793843 -0.000029 -0.008375 118.785468 116 B(8,7,43) = 119.988224 -0.000019 -0.181244 119.806979 117 B(9,2,15) = 106.607831 0.000109 -0.732525 105.875306 118 B(9,10,11) = 119.968744 0.000282 0.692939 120.661683 119 B(9,10,45) = 120.549194 -0.000146 -0.345001 120.204193 120 B(9,14,13) = 120.532815 0.000074 0.305073 120.837888 121 B(9,14,49) = 119.271527 -0.000021 -0.065220 119.206307 122 B(10,9,14) = 119.550103 -0.000348 -0.874636 118.675467 123 B(10,11,12) = 120.109426 0.000063 0.053986 120.163412 124 B(10,11,46) = 119.937638 -0.000067 -0.180563 119.757074 125 B(11,10,45) = 119.480089 -0.000136 -0.346662 119.133427 126 B(11,12,13) = 120.005873 -0.000064 -0.199913 119.805960 127 B(11,12,47) = 120.022333 0.000035 0.112709 120.135042 128 B(12,11,46) = 119.952118 0.000004 0.127264 120.079382 129 B(12,13,14) = 119.824059 -0.000005 0.027951 119.852010 130 B(12,13,48) = 119.774942 0.000027 0.091739 119.866682 131 B(13,12,47) = 119.971734 0.000030 0.087175 120.058909 132 B(13,14,49) = 120.195413 -0.000053 -0.239801 119.955613 133 B(14,13,48) = 120.400486 -0.000022 -0.119751 120.280735 134 B(15,1,21) = 136.540454 -0.000128 -1.086919 135.453535 135 B(15,1,28) = 131.858998 -0.000063 -0.874667 130.984331 136 B(15,16,17) = 120.940055 -0.000161 -0.054882 120.885174 137 B(15,16,50) = 119.503829 0.000110 0.130484 119.634312 138 B(15,20,19) = 120.862021 -0.000072 0.001527 120.863548 139 B(15,20,54) = 120.308799 0.000014 -0.079016 120.229783 140 B(16,15,20) = 118.117136 0.000250 0.156700 118.273836 141 B(16,17,18) = 119.964819 -0.000013 -0.058215 119.906604 142 B(16,17,51) = 119.818465 0.000004 0.020496 119.838961 143 B(17,16,50) = 119.539385 0.000047 -0.080389 119.458996 144 B(17,18,19) = 119.916010 0.000001 0.033051 119.949062 145 B(17,18,52) = 120.113163 0.000002 -0.008314 120.104850 146 B(18,17,51) = 120.216701 0.000010 0.035971 120.252672 147 B(18,19,20) = 120.123903 0.000011 -0.035528 120.088375 148 B(18,19,53) = 119.794895 0.000046 0.194017 119.988912 149 B(19,18,52) = 119.962823 -0.000001 -0.021080 119.941743 150 B(19,20,54) = 118.829081 0.000058 0.077577 118.906658 151 B(20,19,53) = 120.080946 -0.000056 -0.158535 119.922411 152 B(21,1,28) = 42.222797 -0.000298 -1.561661 40.661137 153 B(21,22,23) = 117.786138 0.000074 0.508857 118.294995 154 B(21,22,27) = 121.681880 -0.000094 -0.465915 121.215964 155 B(21,28,29) = 118.246556 0.000261 1.127708 119.374263 156 B(21,28,33) = 123.520625 -0.000500 -1.184448 122.336177 157 B(21,34,35) = 125.341713 -0.000710 -1.627301 123.714412 158 B(21,34,39) = 115.154749 0.001042 2.502338 117.657087 159 B(22,21,28) = 106.159875 0.000269 0.655801 106.815677 160 B(22,21,34) = 105.572374 0.000071 -0.289910 105.282464 161 B(22,23,24) = 121.024909 -0.000130 -0.168690 120.856219 162 B(22,23,55) = 119.786349 0.000078 0.116779 119.903127 163 B(22,27,26) = 121.008032 0.000063 0.034715 121.042747 164 B(22,27,59) = 120.199693 -0.000035 -0.049934 120.149760 165 B(23,22,27) = 118.092619 0.000048 0.056475 118.149094 166 B(23,24,25) = 120.010199 0.000161 0.257013 120.267212 167 B(23,24,56) = 119.961214 -0.000093 -0.192733 119.768481 168 B(24,23,55) = 119.131224 0.000052 0.061662 119.192887 169 B(24,25,26) = 119.867120 -0.000124 -0.314666 119.552454 170 B(24,25,57) = 120.054600 0.000065 0.181673 120.236273 171 B(25,24,56) = 120.020389 -0.000066 -0.056908 119.963481 172 B(25,26,27) = 119.957302 -0.000021 0.143592 120.100895 173 B(25,26,58) = 120.015186 0.000044 0.040007 120.055192 174 B(26,25,57) = 120.069487 0.000059 0.137140 120.206627 175 B(26,27,59) = 118.768555 -0.000023 0.029164 118.797720 176 B(27,26,58) = 120.002812 -0.000023 -0.174560 119.828253 177 B(28,21,34) = 106.829210 0.000097 -0.819612 106.009598 178 B(28,29,30) = 120.917308 -0.000157 -0.015800 120.901508 179 B(28,29,60) = 119.521429 0.000106 0.090789 119.612218 180 B(28,33,32) = 120.856473 -0.000072 0.004894 120.861367 181 B(28,33,64) = 120.312980 0.000012 -0.102348 120.210633 182 B(29,28,33) = 118.142641 0.000246 0.124836 118.267477 183 B(29,30,31) = 119.960106 -0.000013 -0.074288 119.885818 184 B(29,30,61) = 119.807453 0.000007 0.051012 119.858464 185 B(30,29,60) = 119.544446 0.000047 -0.080473 119.463973 186 B(30,31,32) = 119.943134 -0.000004 0.021325 119.964458 187 B(30,31,62) = 120.109521 0.000002 -0.021738 120.087783 188 B(31,30,61) = 120.232424 0.000006 0.021603 120.254026 189 B(31,32,33) = 120.106059 0.000015 -0.019575 120.086484 190 B(31,32,63) = 119.816298 0.000040 0.166444 119.982742 191 B(32,31,62) = 119.939342 0.000004 0.003933 119.943275 192 B(32,33,64) = 118.830417 0.000060 0.097558 118.927975 193 B(33,32,63) = 120.077398 -0.000055 -0.146938 119.930460 194 B(34,35,36) = 120.016394 0.000265 0.648551 120.664946 195 B(34,35,65) = 120.517810 -0.000135 -0.356896 120.160913 196 B(34,39,38) = 120.547895 0.000071 0.335890 120.883785 197 B(34,39,69) = 119.274764 -0.000021 -0.124691 119.150074 198 B(35,34,39) = 119.502085 -0.000333 -0.873715 118.628370 199 B(35,36,37) = 120.095424 0.000066 0.112223 120.207647 200 B(35,36,66) = 119.959982 -0.000073 -0.188817 119.771166 201 B(36,35,65) = 119.463818 -0.000130 -0.290431 119.173387 202 B(36,37,38) = 119.992442 -0.000060 -0.237375 119.755067 203 B(36,37,67) = 120.013015 0.000036 0.168001 120.181016 204 B(37,36,66) = 119.943774 0.000007 0.077284 120.021058 205 B(37,38,39) = 119.835574 -0.000009 0.020549 119.856123 206 B(37,38,68) = 119.770811 0.000029 0.048069 119.818880 207 B(38,37,67) = 119.994492 0.000024 0.069342 120.063834 208 B(38,39,69) = 120.177119 -0.000050 -0.211180 119.965939 209 B(39,38,68) = 120.393090 -0.000021 -0.068642 120.324448 210 D(1,2,3,4) = -102.846743 -0.000011 0.188204 -102.658539 211 D(1,2,3,8) = 58.957804 0.000015 0.567940 59.525744 212 D(1,2,9,10) = 164.039961 0.000005 0.182012 164.221974 213 D(1,2,9,14) = -15.185165 -0.000001 -0.239682 -15.424847 214 D(1,2,15,16) = 53.989146 -0.000103 -2.931077 51.058069 215 D(1,2,15,20) = -129.768882 -0.000074 -1.128123 -130.897005 216 D(1,15,2,3) = 97.360728 -0.000067 0.126326 97.487053 217 D(1,15,2,9) = -150.262346 -0.000013 -0.295864 -150.558209 218 D(1,15,16,17) = -144.743441 -0.000004 0.047001 -144.696440 219 D(1,15,16,50) = 36.751382 0.000032 0.248677 37.000059 220 D(1,15,20,19) = 120.086180 -0.000055 -1.221753 118.864427 221 D(1,15,20,54) = -59.797911 -0.000073 -1.299658 -61.097569 222 D(1,21,22,23) = -102.958376 -0.000011 0.186714 -102.771662 223 D(1,21,22,27) = 58.974342 0.000015 0.564431 59.538773 224 D(1,21,28,29) = 53.722075 -0.000103 -2.867664 50.854411 225 D(1,21,28,33) = -129.800118 -0.000073 -1.085241 -130.885359 226 D(1,21,34,35) = 164.265744 0.000006 0.134618 164.400362 227 D(1,21,34,39) = -15.291289 0.000002 -0.174784 -15.466073 228 D(1,28,21,22) = 97.536696 -0.000068 0.084666 97.621362 229 D(1,28,21,34) = -150.151182 -0.000013 -0.315833 -150.467015 230 D(1,28,29,30) = -144.661988 -0.000005 0.039102 -144.622886 231 D(1,28,29,60) = 36.836572 0.000032 0.267538 37.104110 232 D(1,28,33,32) = 119.741588 -0.000054 -1.204439 118.537149 233 D(1,28,33,64) = -60.126127 -0.000073 -1.279243 -61.405370 234 D(2,1,15,16) = -134.525128 -0.000104 -2.703673 -137.228801 235 D(2,1,15,20) = 93.294145 -0.000049 -1.122434 92.171711 236 D(2,1,28,21) = -177.757962 0.000191 4.987052 -172.770910 237 D(2,1,28,29) = 47.584306 0.000088 2.330362 49.914668 238 D(2,1,28,33) = -84.323904 0.000143 3.896041 -80.427863 239 D(2,3,4,5) = 164.061284 0.000002 -0.457404 163.603880 240 D(2,3,4,40) = -13.157697 0.000001 -0.699430 -13.857128 241 D(2,3,8,7) = -164.225572 -0.000047 -0.022188 -164.247759 242 D(2,3,8,44) = 14.030081 -0.000001 0.605500 14.635581 243 D(2,9,10,11) = -178.223074 -0.000017 -0.790007 -179.013081 244 D(2,9,10,45) = 1.263345 -0.000012 -0.582712 0.680633 245 D(2,9,14,13) = 178.322699 0.000016 0.827115 179.149814 246 D(2,9,14,49) = -1.497731 0.000016 0.807177 -0.690554 247 D(2,15,1,21) = -178.125325 0.000192 5.099378 -173.025946 248 D(2,15,1,28) = -118.128189 0.000066 1.746574 -116.381615 249 D(2,15,16,17) = 179.032105 -0.000043 0.909105 179.941209 250 D(2,15,16,50) = 0.526928 -0.000007 1.110781 1.637709 251 D(2,15,20,19) = -179.127870 0.000033 -0.799171 -179.927041 252 D(2,15,20,54) = 0.988039 0.000014 -0.877076 0.110963 253 D(3,2,1,15) = -106.313652 -0.000053 -0.770037 -107.083689 254 D(3,2,1,28) = -0.283077 -0.000105 -2.400386 -2.683464 255 D(3,2,9,10) = 34.610123 0.000044 0.551299 35.161422 256 D(3,2,9,14) = -144.615003 0.000038 0.129605 -144.485399 257 D(3,2,15,16) = 151.349874 -0.000170 -2.804751 148.545123 258 D(3,2,15,20) = -32.408155 -0.000141 -1.001797 -33.409952 259 D(3,4,5,6) = -0.087141 0.000039 0.609153 0.522012 260 D(3,4,5,41) = -179.056500 0.000002 -0.098068 -179.154567 261 D(3,8,7,6) = 1.900380 0.000031 -0.067770 1.832610 262 D(3,8,7,43) = -179.913474 0.000026 0.307914 -179.605559 263 D(4,3,2,9) = 51.252751 -0.000000 0.291031 51.543783 264 D(4,3,2,15) = 164.228175 0.000061 -0.391731 163.836444 265 D(4,3,8,7) = -2.488863 -0.000020 0.437636 -2.051228 266 D(4,3,8,44) = 175.766789 0.000027 1.065324 176.832113 267 D(4,5,6,7) = -0.553645 -0.000026 -0.219875 -0.773520 268 D(4,5,6,42) = -179.476875 -0.000028 -0.511054 -179.987928 269 D(5,4,3,8) = 1.581001 -0.000016 -0.707735 0.873267 270 D(5,6,7,8) = -0.343750 -0.000008 -0.048476 -0.392227 271 D(5,6,7,43) = -178.529261 -0.000003 -0.420805 -178.950066 272 D(6,5,4,40) = 177.148509 0.000040 0.854116 178.002625 273 D(6,7,8,44) = -176.379050 -0.000014 -0.687076 -177.066126 274 D(7,6,5,41) = 178.415282 0.000011 0.487079 178.902361 275 D(8,3,2,9) = -146.942702 0.000026 0.670766 -146.271935 276 D(8,3,2,15) = -33.967278 0.000087 -0.011996 -33.979274 277 D(8,3,4,40) = -175.637980 -0.000017 -0.949761 -176.587741 278 D(8,7,6,42) = 178.579327 -0.000007 0.242842 178.822169 279 D(9,2,1,15) = 122.165338 -0.000028 -0.319470 121.845868 280 D(9,2,1,28) = -131.804087 -0.000080 -1.949819 -133.753906 281 D(9,2,15,16) = -96.273200 -0.000116 -3.226940 -99.500140 282 D(9,2,15,20) = 79.968772 -0.000087 -1.423987 78.544785 283 D(9,10,11,12) = -0.253004 0.000001 0.019309 -0.233694 284 D(9,10,11,46) = 179.417857 0.000005 0.216400 179.634257 285 D(9,14,13,12) = 0.203290 -0.000005 -0.201953 0.001336 286 D(9,14,13,48) = -179.535575 -0.000005 -0.187201 -179.722775 287 D(10,9,2,15) = -77.997699 -0.000044 0.225747 -77.771952 288 D(10,9,14,13) = -0.950332 0.000012 0.435064 -0.515268 289 D(10,9,14,49) = 179.229238 0.000011 0.415125 179.644363 290 D(10,11,12,13) = -0.498559 0.000005 0.207234 -0.291325 291 D(10,11,12,47) = 179.412038 0.000004 0.187832 179.599870 292 D(11,10,9,14) = 0.970607 -0.000009 -0.340342 0.630265 293 D(11,12,13,14) = 0.522786 -0.000003 -0.117602 0.405184 294 D(11,12,13,48) = -179.736703 -0.000003 -0.132849 -179.869553 295 D(12,11,10,45) = -179.744930 -0.000004 -0.185722 -179.930652 296 D(12,13,14,49) = -179.977941 -0.000005 -0.181543 -180.159484 297 D(13,12,11,46) = 179.830628 0.000000 0.010524 179.841152 298 D(14,9,2,15) = 102.777174 -0.000049 -0.195947 102.581227 299 D(14,9,10,45) = -179.542974 -0.000004 -0.133048 -179.676021 300 D(14,13,12,47) = -179.387856 -0.000002 -0.098239 -179.486095 301 D(15,1,21,22) = -0.094821 -0.000104 -2.431005 -2.525825 302 D(15,1,21,28) = 106.304866 -0.000053 -1.703105 104.601761 303 D(15,1,21,34) = -131.292247 -0.000083 -2.053646 -133.345893 304 D(15,1,28,21) = -117.576194 0.000064 1.635244 -115.940950 305 D(15,1,28,29) = 107.766074 -0.000039 -1.021446 106.744628 306 D(15,1,28,33) = -24.142136 0.000016 0.544234 -23.597903 307 D(15,2,1,28) = 106.030575 -0.000052 -1.630349 104.400225 308 D(15,16,17,18) = -0.346128 0.000020 -0.060969 -0.407097 309 D(15,16,17,51) = 179.699915 0.000030 0.374727 180.074642 310 D(15,20,19,18) = 0.936570 -0.000018 -0.445449 0.491122 311 D(15,20,19,53) = -179.247777 -0.000025 -0.460940 -179.708717 312 D(16,15,1,21) = 47.349547 0.000089 2.395705 49.745252 313 D(16,15,1,28) = 107.346683 -0.000038 -0.957099 106.389584 314 D(16,15,20,19) = -2.878007 0.000062 1.018401 -1.859606 315 D(16,15,20,54) = 177.237902 0.000043 0.940496 178.178398 316 D(16,17,18,19) = -1.668915 0.000028 0.661554 -1.007361 317 D(16,17,18,52) = 179.360465 0.000007 0.390875 179.751340 318 D(17,16,15,20) = 2.587416 -0.000063 -0.768199 1.819217 319 D(17,18,19,20) = 1.381100 -0.000029 -0.412342 0.968759 320 D(17,18,19,53) = -178.435082 -0.000022 -0.396187 -178.831269 321 D(18,17,16,50) = 178.158523 -0.000016 -0.259179 177.899344 322 D(18,19,20,54) = -179.177653 0.000001 -0.368735 -179.546388 323 D(19,18,17,51) = 178.284857 0.000018 0.224028 178.508884 324 D(20,15,1,21) = -84.831179 0.000144 3.976944 -80.854235 325 D(20,15,1,28) = -24.834043 0.000017 0.624140 -24.209903 326 D(20,15,16,50) = -175.917761 -0.000027 -0.566522 -176.484283 327 D(20,19,18,52) = -179.646719 -0.000008 -0.141976 -179.788695 328 D(21,1,28,29) = -134.657732 -0.000103 -2.656690 -137.314422 329 D(21,1,28,33) = 93.434058 -0.000048 -1.091011 92.343047 330 D(21,22,23,24) = 164.154914 0.000003 -0.438214 163.716700 331 D(21,22,23,55) = -13.062894 0.000002 -0.686487 -13.749381 332 D(21,22,27,26) = -164.329198 -0.000047 -0.030236 -164.359434 333 D(21,22,27,59) = 13.877435 -0.000000 0.612164 14.489598 334 D(21,28,29,30) = 179.218369 -0.000042 0.899089 180.117458 335 D(21,28,29,60) = 0.716928 -0.000005 1.127526 1.844454 336 D(21,28,33,32) = -179.321765 0.000032 -0.803276 -180.125042 337 D(21,28,33,64) = 0.810520 0.000013 -0.878081 -0.067561 338 D(21,34,35,36) = -178.496354 -0.000015 -0.688957 -179.185311 339 D(21,34,35,65) = 0.989268 -0.000010 -0.493101 0.496167 340 D(21,34,39,38) = 178.564946 0.000015 0.742076 179.307022 341 D(21,34,39,69) = -1.264278 0.000015 0.734718 -0.529560 342 D(22,21,1,28) = -106.399686 -0.000051 -0.727900 -107.127586 343 D(22,21,28,29) = 151.258771 -0.000171 -2.782998 148.475773 344 D(22,21,28,33) = -32.263423 -0.000142 -1.000575 -33.263998 345 D(22,21,34,35) = 35.099502 0.000042 0.458139 35.557641 346 D(22,21,34,39) = -144.457531 0.000038 0.148737 -144.308794 347 D(22,23,24,25) = -0.093033 0.000039 0.611261 0.518229 348 D(22,23,24,56) = -179.051786 0.000002 -0.099448 -179.151234 349 D(22,27,26,25) = 1.864804 0.000031 -0.051852 1.812953 350 D(22,27,26,58) = -179.942478 0.000027 0.316848 -179.625630 351 D(23,22,21,28) = 164.073199 0.000060 -0.445106 163.628093 352 D(23,22,21,34) = 50.890140 0.000001 0.326341 51.216482 353 D(23,22,27,26) = -2.449588 -0.000020 0.425544 -2.024044 354 D(23,22,27,59) = 175.757045 0.000027 1.067944 176.824989 355 D(23,24,25,26) = -0.543099 -0.000026 -0.218922 -0.762020 356 D(23,24,25,57) = -179.465285 -0.000028 -0.514309 -179.979594 357 D(24,23,22,27) = 1.562168 -0.000016 -0.704357 0.857811 358 D(24,25,26,27) = -0.333793 -0.000008 -0.057849 -0.391643 359 D(24,25,26,58) = -178.526286 -0.000003 -0.423488 -178.949773 360 D(25,24,23,55) = 177.142700 0.000040 0.859365 178.002064 361 D(25,26,27,59) = -176.366988 -0.000014 -0.684343 -177.051331 362 D(26,25,24,56) = 178.415034 0.000011 0.491761 178.906795 363 D(27,22,21,28) = -33.994083 0.000085 -0.067389 -34.061472 364 D(27,22,21,34) = -147.177142 0.000027 0.704058 -146.473083 365 D(27,22,23,55) = -175.655640 -0.000017 -0.952629 -176.608269 366 D(27,26,25,57) = 178.588231 -0.000007 0.237936 178.826167 367 D(28,1,21,34) = 122.402887 -0.000030 -0.350541 122.052346 368 D(28,21,34,35) = -77.615474 -0.000045 0.193767 -77.421707 369 D(28,21,34,39) = 102.827493 -0.000048 -0.115635 102.711858 370 D(28,29,30,31) = -0.328493 0.000020 -0.043584 -0.372078 371 D(28,29,30,61) = 179.720329 0.000030 0.379482 180.099810 372 D(28,33,32,31) = 0.921638 -0.000018 -0.425866 0.495772 373 D(28,33,32,63) = -179.259152 -0.000024 -0.449148 -179.708300 374 D(29,28,21,34) = -96.429107 -0.000115 -3.183497 -99.612604 375 D(29,28,33,32) = -2.840532 0.000061 0.994120 -1.846412 376 D(29,28,33,64) = 177.291753 0.000043 0.919315 178.211069 377 D(29,30,31,32) = -1.662420 0.000028 0.638080 -1.024340 378 D(29,30,31,62) = 179.367238 0.000007 0.379147 179.746385 379 D(30,29,28,33) = 2.548252 -0.000063 -0.761804 1.786448 380 D(30,31,32,33) = 1.373204 -0.000029 -0.406979 0.966225 381 D(30,31,32,63) = -178.446479 -0.000022 -0.383116 -178.829596 382 D(31,30,29,60) = 178.172606 -0.000016 -0.269149 177.903457 383 D(31,32,33,64) = -179.208719 0.000001 -0.352265 -179.560983 384 D(32,31,30,61) = 178.288548 0.000018 0.213334 178.501883 385 D(33,28,21,34) = 80.048699 -0.000086 -1.401074 78.647625 386 D(33,28,29,60) = -175.953189 -0.000027 -0.533367 -176.486556 387 D(33,32,31,62) = -179.654688 -0.000008 -0.148690 -179.803378 388 D(34,35,36,37) = -0.283938 0.000001 0.027554 -0.256385 389 D(34,35,36,66) = 179.386527 0.000005 0.226497 179.613024 390 D(34,39,38,37) = 0.228290 -0.000005 -0.202018 0.026273 391 D(34,39,38,68) = -179.507573 -0.000005 -0.196020 -179.703592 392 D(35,34,39,38) = -1.019887 0.000012 0.453485 -0.566402 393 D(35,34,39,69) = 179.150889 0.000012 0.446127 179.597016 394 D(35,36,37,38) = -0.513223 0.000005 0.217341 -0.295882 395 D(35,36,37,67) = 179.404478 0.000004 0.194596 179.599074 396 D(36,35,34,39) = 1.042954 -0.000009 -0.363046 0.679907 397 D(36,37,38,39) = 0.540376 -0.000003 -0.131909 0.408467 398 D(36,37,38,68) = -179.722105 -0.000003 -0.138187 -179.860291 399 D(37,36,35,65) = -179.774993 -0.000004 -0.165981 -179.940974 400 D(37,38,39,69) = -179.944028 -0.000005 -0.194442 -180.138470 401 D(38,37,36,66) = 179.816259 0.000001 0.018779 179.835038 402 D(39,34,35,65) = -179.471424 -0.000005 -0.167191 -179.638615 403 D(39,38,37,67) = -179.377340 -0.000002 -0.109274 -179.486614 404 D(40,4,5,41) = -1.820850 0.000003 0.146896 -1.673954 405 D(41,5,6,42) = -0.507948 0.000009 0.195900 -0.312048 406 D(42,6,7,43) = 0.393816 -0.000002 -0.129486 0.264330 407 D(43,7,8,44) = 1.807096 -0.000019 -0.311391 1.495705 408 D(45,10,11,46) = -0.074069 0.000000 0.011369 -0.062700 409 D(46,11,12,47) = -0.258775 -0.000000 -0.008878 -0.267654 410 D(47,12,13,48) = 0.352655 -0.000003 -0.113486 0.239169 411 D(48,13,14,49) = 0.283194 -0.000004 -0.166790 0.116404 412 D(50,16,17,51) = -1.795434 -0.000006 0.176517 -1.618917 413 D(51,17,18,52) = -0.685764 -0.000003 -0.046651 -0.732415 414 D(52,18,19,53) = 0.537099 -0.000001 -0.125822 0.411277 415 D(53,19,20,54) = 0.638000 -0.000006 -0.384227 0.253774 416 D(55,23,24,56) = -1.816054 0.000003 0.148656 -1.667398 417 D(56,24,25,57) = -0.507152 0.000009 0.196374 -0.310779 418 D(57,25,26,58) = 0.395738 -0.000002 -0.127702 0.268036 419 D(58,26,27,59) = 1.825730 -0.000019 -0.315644 1.510086 420 D(60,29,30,61) = -1.778572 -0.000006 0.153917 -1.624655 421 D(61,30,31,62) = -0.681793 -0.000003 -0.045599 -0.727392 422 D(62,31,32,63) = 0.525628 -0.000001 -0.124827 0.400801 423 D(63,32,33,64) = 0.610491 -0.000006 -0.375546 0.234945 424 D(65,35,36,66) = -0.104528 0.000001 0.032962 -0.071566 425 D(66,36,37,67) = -0.266041 -0.000000 -0.003965 -0.270006 426 D(67,37,38,68) = 0.360179 -0.000003 -0.115552 0.244628 427 D(68,38,39,69) = 0.320109 -0.000004 -0.188445 0.131664 428 R(1,5) = 4.724368 0.056348 0.038225 4.762593 429 R(1,6) = 4.995568 0.032206 0.028668 5.024235 430 R(1,7) = 4.384270 0.014556 0.023824 4.408094 431 R(1,18) = 5.083966 0.014448 0.032535 5.116501 432 R(1,24) = 4.732717 0.055319 0.036695 4.769412 433 R(1,25) = 5.003824 0.031580 0.027744 5.031568 434 R(1,26) = 4.390926 0.014037 0.022976 4.413902 435 R(1,31) = 5.078519 0.015463 0.034361 5.112881 436 R(3,29) = 3.751415 0.156477 0.068322 3.819737 437 R(4,10) = 3.440623 0.005255 -0.000723 3.439900 438 R(5,30) = 3.743845 0.037374 0.021462 3.765307 439 R(6,30) = 3.403129 -0.014619 -0.001427 3.401702 440 R(7,29) = 3.755877 0.015342 0.011673 3.767550 441 R(7,30) = 3.491190 -0.024009 -0.002646 3.488544 442 R(7,31) = 3.775767 -0.023149 -0.010189 3.765579 443 R(8,20) = 3.234609 -0.005626 0.000527 3.235136 444 R(8,29) = 3.644960 0.056055 0.037076 3.682036 445 R(16,22) = 3.748112 0.155248 0.067823 3.815935 446 R(16,26) = 3.755436 0.015685 0.011977 3.767414 447 R(16,27) = 3.643425 0.055559 0.036572 3.679997 448 R(17,24) = 3.742739 0.037408 0.021996 3.764735 449 R(17,25) = 3.403487 -0.014189 -0.000846 3.402641 450 R(17,26) = 3.491812 -0.024073 -0.002785 3.489027 451 R(18,26) = 3.776275 -0.022959 -0.009958 3.766317 452 R(23,35) = 3.437768 0.005167 -0.000193 3.437575 453 R(27,33) = 3.236188 -0.005652 0.000484 3.236672 --------------------------------------------------------------------------- Successfully symmetrized geometry. ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). --------------------------------------------------------------------------------------------- ~ Step Total Energy Delta E MAX Force RMS Force MAX Disp RMS Disp ~ --------------------------------------------------------------------------------------------- ~ Convergence Criteria 1.00e-06 * 3.00e-04 * o 1.20e-03 * o ~ --------------------------------------------------------------------------------------------- ~ 1 -6926.86091852 -6.93e+03 3.64e-02 4.07e-03 o 1.51e-01 2.35e-02 o ~ --------------------------------------------------------------------------------------------- Writing optimization data to binary file. Structure for next step: Cartesian Geometry (in Angstrom) PD -0.1522165750 0.3188275832 -0.4893839371 P 1.2569533927 1.7382694686 0.1270188372 C 0.6087639318 1.9591888840 1.8363321120 C -0.1461778941 3.0966403522 2.1132018998 C -0.9328911995 3.1664078152 3.2474760018 C -0.9730877437 2.1046984018 4.1344430562 C -0.2323013740 0.9646412704 3.8704096707 C 0.5341856084 0.8870605138 2.7249322282 C 2.1132533987 3.3085557063 -0.2751355180 C 2.8154618823 4.0615564192 0.6535659630 C 3.4248909802 5.2551553133 0.2835646024 C 3.3403580464 5.7028805118 -1.0218143979 C 2.6490052791 4.9530290602 -1.9659381464 C 2.0416116585 3.7663838284 -1.5929933792 C 2.5738817302 0.4561244775 0.2195728396 C 2.7909028688 -0.3880208062 -0.8746913102 C 3.7753444971 -1.3625831644 -0.8370515567 C 4.5644653521 -1.5035210335 0.2919849502 C 4.3822131897 -0.6561772820 1.3739047738 C 3.3993675198 0.3172626024 1.3349077932 P -1.5048336259 -1.2186109484 -0.9266603903 C -0.3088221618 -2.6117014093 -0.7835331988 C 0.1813734066 -3.1840020114 -1.9549320399 C 1.3077937317 -3.9852802266 -1.9351782749 C 1.9617878879 -4.2400840898 -0.7423432170 C 1.4894718258 -3.6738778614 0.4302326936 C 0.3785447448 -2.8548184192 0.4050810864 C -2.3113219177 -1.0390297568 0.7159893894 C -2.7245407606 0.2275810360 1.1427882808 C -3.3333046502 0.3995665741 2.3756153505 C -3.5457914922 -0.6933513145 3.1985276440 C -3.1687392124 -1.9596400824 2.7789878415 C -2.5620161392 -2.1302392529 1.5470659324 C -2.8090871210 -1.8168073053 -2.0675527688 C -3.2523248720 -3.1299827539 -2.1089525774 C -4.2348112299 -3.5185621183 -3.0125731993 C -4.7868663105 -2.5942115769 -3.8801928515 C -4.3604629897 -1.2720162637 -3.8420962882 C -3.3803270763 -0.8897004744 -2.9424975634 H -0.1530169288 3.9240439036 1.4146462982 H -1.5233340763 4.0537785451 3.4384912754 H -1.5895477129 2.1600107482 5.0223586237 H -0.2710688378 0.1228907016 4.5499498008 H 1.0659272092 -0.0304214153 2.5156313887 H 2.8913069056 3.7269741642 1.6813794125 H 3.9645219224 5.8344736680 1.0220581576 H 3.8096894205 6.6358064998 -1.3080189470 H 2.5839901493 5.3016390566 -2.9888732114 H 1.4999044739 3.1816583254 -2.3272278004 H 2.2020995196 -0.2617779198 -1.7719518670 H 3.9294633081 -2.0055437617 -1.6936224593 H 5.3318742006 -2.2665210820 0.3264030260 H 5.0114682628 -0.7535237879 2.2495204076 H 3.2786268761 0.9732728321 2.1872686662 H -0.2976721446 -2.9695083070 -2.9020901235 H 1.6816415947 -4.4100848111 -2.8583912023 H 2.8438153657 -4.8672120454 -0.7275040359 H 2.0046224112 -3.8539418625 1.3651213054 H 0.0566859271 -2.3855591813 1.3240923321 H -2.5927953139 1.0797395087 0.4915740787 H -3.6477157683 1.3866441557 2.6881538027 H -4.0174626944 -0.5621222390 4.1642408886 H -3.3519830596 -2.8169637784 3.4142375953 H -2.2818313518 -3.1280877359 1.2351587453 H -2.8305342270 -3.8683824513 -1.4373722591 H -4.5657022004 -4.5491379603 -3.0367194400 H -5.5474392959 -2.8987152830 -4.5882429126 H -4.7936342516 -0.5469242032 -4.5194140218 H -3.0448935272 0.1403896140 -2.9128061517 -------------------------- OPTKING Finished Execution -------------------------- Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: PD -0.141264870093 0.300327650164 -0.469645462815 P 1.267905103221 1.719769541189 0.146757313994 C 0.619715639737 1.940688957438 1.856070595427 C -0.135226189080 3.078140430043 2.132940384312 C -0.921939497576 3.147907893391 3.267214490782 C -0.962136041969 2.086198475831 4.154181548674 C -0.221349669332 0.946141339916 3.890148162116 C 0.545137316092 0.868560583044 2.744670715109 C 2.124205112590 3.290055785030 -0.255397042813 C 2.826413598949 4.043056500901 0.673304441802 C 3.435842699247 5.236655399713 0.303303079735 C 3.351309765103 5.684380599968 -1.002075925666 C 2.659956995083 4.934529145368 -1.946199677850 C 2.052563372052 3.747883908891 -1.573254909260 C 2.584833445820 0.437624544962 0.239311316693 C 2.801854585354 -0.406520742036 -0.854952837388 C 3.786296217444 -1.381083104090 -0.817313083784 C 4.575417075582 -1.522020973705 0.311723427590 C 4.393164912524 -0.674677218856 1.393643255475 C 3.410319238756 0.298762669402 1.354646274667 P -1.493881926221 -1.237110887480 -0.906921917719 C -0.297870457414 -2.630201353861 -0.763794725676 C 0.192325112866 -3.202501958208 -1.935193571301 C 1.318745442377 -4.003780176522 -1.915439806281 C 1.972739601179 -4.258584040804 -0.722604743710 C 1.500423537252 -3.692377810096 0.449971171550 C 0.389496451870 -2.873318364758 0.424819564238 C -2.300370221249 -1.057529695159 0.735727868439 C -2.713589065801 0.209081102589 1.162526761492 C -3.322352957703 0.381066641383 2.395353836062 C -3.534839800559 -0.711851251559 3.218266132814 C -3.157787519294 -1.978140024351 2.798726328696 C -2.551064443707 -2.148739195579 1.566804414713 C -2.798135426473 -1.835307246753 -2.047814300694 C -3.241373179249 -3.148482700534 -2.089214109443 C -4.223859541017 -3.537062066379 -2.992834734851 C -4.775914623755 -2.612711521386 -3.860454390552 C -4.349511301261 -1.290516203021 -3.822357827015 C -3.369375384035 -0.908200412168 -2.922759098682 H -0.142065223862 3.905543984705 1.434384780043 H -1.512382376764 4.035278626753 3.458229765155 H -1.578596013643 2.141510822435 5.042097119729 H -0.260117133309 0.104390767773 4.569688294921 H 1.076878918970 -0.048921349732 2.535369874859 H 2.902258622540 3.708474244516 1.701117895402 H 3.975473643505 5.815973756655 1.041796637841 H 3.820641141056 6.617306591615 -1.288280475858 H 2.594941864978 5.283139143179 -2.969134746917 H 1.510856185321 3.163158403644 -2.307489333322 H 2.213051233758 -0.280277855102 -1.752213397753 H 3.940415029067 -2.024043703901 -1.673883989683 H 5.342825927158 -2.285021025223 0.346141503529 H 5.022419988002 -0.772023725112 2.269258892651 H 3.289578594572 0.954772901625 2.207007150997 H -0.286720440218 -2.988008252958 -2.882351658664 H 1.692593306821 -4.428584762716 -2.838652737268 H 2.854767082449 -4.885711998775 -0.707765562500 H 2.015574124676 -3.872441811985 1.384859786990 H 0.067637632891 -2.404059125002 1.343830813571 H -2.581843618568 1.061239578607 0.511312556836 H -3.636764077041 1.368144226909 2.707892289541 H -4.006511004653 -0.580622175457 4.183979381258 H -3.341031367214 -2.835463723770 3.433976084963 H -2.270879655218 -3.146587682463 1.254897226453 H -2.819582532551 -3.886882400823 -1.417633788532 H -4.554750512797 -4.567637912491 -3.016980975652 H -5.536487612171 -2.917215228642 -4.568504454357 H -4.782682564909 -0.565424139622 -4.499675563309 H -3.033941833584 0.121889680217 -2.893067686911 gradient() will perform analytic gradient computation. *** tstart() called on ubuntu-thore *** at Fri Nov 1 15:31:10 2019 => Loading Basis Set <= Name: STO-3G Role: ORBITAL Keyword: BASIS atoms 1 entry PD line 873 file /home/ubuntu/psi4conda/share/psi4/basis/sto-3g.gbs atoms 2, 21 entry P line 167 file /home/ubuntu/psi4conda/share/psi4/basis/sto-3g.gbs atoms 3-20, 22-39 entry C line 61 file /home/ubuntu/psi4conda/share/psi4/basis/sto-3g.gbs atoms 40-69 entry H line 19 file /home/ubuntu/psi4conda/share/psi4/basis/sto-3g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UHF Reference 8 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- PD -0.141264870093 0.300327650164 -0.469645462815 105.903480400000 P 1.267905103221 1.719769541189 0.146757313994 30.973761998420 C 0.619715639737 1.940688957438 1.856070595427 12.000000000000 C -0.135226189080 3.078140430043 2.132940384312 12.000000000000 C -0.921939497576 3.147907893391 3.267214490782 12.000000000000 C -0.962136041969 2.086198475831 4.154181548674 12.000000000000 C -0.221349669332 0.946141339916 3.890148162116 12.000000000000 C 0.545137316092 0.868560583044 2.744670715109 12.000000000000 C 2.124205112590 3.290055785030 -0.255397042813 12.000000000000 C 2.826413598949 4.043056500901 0.673304441802 12.000000000000 C 3.435842699247 5.236655399713 0.303303079735 12.000000000000 C 3.351309765103 5.684380599968 -1.002075925666 12.000000000000 C 2.659956995083 4.934529145368 -1.946199677850 12.000000000000 C 2.052563372052 3.747883908891 -1.573254909260 12.000000000000 C 2.584833445820 0.437624544962 0.239311316693 12.000000000000 C 2.801854585354 -0.406520742036 -0.854952837388 12.000000000000 C 3.786296217444 -1.381083104090 -0.817313083784 12.000000000000 C 4.575417075582 -1.522020973705 0.311723427590 12.000000000000 C 4.393164912524 -0.674677218856 1.393643255475 12.000000000000 C 3.410319238756 0.298762669402 1.354646274667 12.000000000000 P -1.493881926221 -1.237110887480 -0.906921917719 30.973761998420 C -0.297870457414 -2.630201353861 -0.763794725676 12.000000000000 C 0.192325112866 -3.202501958208 -1.935193571301 12.000000000000 C 1.318745442377 -4.003780176522 -1.915439806281 12.000000000000 C 1.972739601179 -4.258584040804 -0.722604743710 12.000000000000 C 1.500423537252 -3.692377810096 0.449971171550 12.000000000000 C 0.389496451870 -2.873318364758 0.424819564238 12.000000000000 C -2.300370221249 -1.057529695159 0.735727868439 12.000000000000 C -2.713589065801 0.209081102589 1.162526761492 12.000000000000 C -3.322352957703 0.381066641383 2.395353836062 12.000000000000 C -3.534839800559 -0.711851251559 3.218266132814 12.000000000000 C -3.157787519294 -1.978140024351 2.798726328696 12.000000000000 C -2.551064443707 -2.148739195579 1.566804414713 12.000000000000 C -2.798135426473 -1.835307246753 -2.047814300694 12.000000000000 C -3.241373179249 -3.148482700534 -2.089214109443 12.000000000000 C -4.223859541017 -3.537062066379 -2.992834734851 12.000000000000 C -4.775914623755 -2.612711521386 -3.860454390552 12.000000000000 C -4.349511301261 -1.290516203021 -3.822357827015 12.000000000000 C -3.369375384035 -0.908200412168 -2.922759098682 12.000000000000 H -0.142065223862 3.905543984705 1.434384780043 1.007825032230 H -1.512382376764 4.035278626753 3.458229765155 1.007825032230 H -1.578596013643 2.141510822435 5.042097119729 1.007825032230 H -0.260117133309 0.104390767773 4.569688294921 1.007825032230 H 1.076878918970 -0.048921349732 2.535369874859 1.007825032230 H 2.902258622540 3.708474244516 1.701117895402 1.007825032230 H 3.975473643505 5.815973756655 1.041796637841 1.007825032230 H 3.820641141056 6.617306591615 -1.288280475858 1.007825032230 H 2.594941864978 5.283139143179 -2.969134746917 1.007825032230 H 1.510856185321 3.163158403644 -2.307489333322 1.007825032230 H 2.213051233758 -0.280277855102 -1.752213397753 1.007825032230 H 3.940415029067 -2.024043703901 -1.673883989683 1.007825032230 H 5.342825927158 -2.285021025223 0.346141503529 1.007825032230 H 5.022419988002 -0.772023725112 2.269258892651 1.007825032230 H 3.289578594572 0.954772901625 2.207007150997 1.007825032230 H -0.286720440218 -2.988008252958 -2.882351658664 1.007825032230 H 1.692593306821 -4.428584762716 -2.838652737268 1.007825032230 H 2.854767082449 -4.885711998775 -0.707765562500 1.007825032230 H 2.015574124676 -3.872441811985 1.384859786990 1.007825032230 H 0.067637632891 -2.404059125002 1.343830813571 1.007825032230 H -2.581843618568 1.061239578607 0.511312556836 1.007825032230 H -3.636764077041 1.368144226909 2.707892289541 1.007825032230 H -4.006511004653 -0.580622175457 4.183979381258 1.007825032230 H -3.341031367214 -2.835463723770 3.433976084963 1.007825032230 H -2.270879655218 -3.146587682463 1.254897226453 1.007825032230 H -2.819582532551 -3.886882400823 -1.417633788532 1.007825032230 H -4.554750512797 -4.567637912491 -3.016980975652 1.007825032230 H -5.536487612171 -2.917215228642 -4.568504454357 1.007825032230 H -4.782682564909 -0.565424139622 -4.499675563309 1.007825032230 H -3.033941833584 0.121889680217 -2.893067686911 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.00385 B = 0.00231 C = 0.00210 [cm^-1] Rotational constants: A = 115.49564 B = 69.35073 C = 63.08718 [MHz] Nuclear repulsion = 6099.623577144303454 Charge = 0 Multiplicity = 1 Electrons = 322 Nalpha = 161 Nbeta = 161 ==> Algorithm <== SCF Algorithm Type is DIRECT. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: STO-3G Blend: STO-3G Number of shells: 159 Number of basis function: 255 Number of Cartesian functions: 257 Spherical Harmonics?: true Max angular momentum: 2 => Loading Basis Set <= Name: (STO-3G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1 entry PD line 4263 file /home/ubuntu/psi4conda/share/psi4/basis/def2-svp-jkfit.gbs atoms 2, 21 entry P line 825 file /home/ubuntu/psi4conda/share/psi4/basis/def2-svp-jkfit.gbs atoms 3-20, 22-39 entry C line 203 file /home/ubuntu/psi4conda/share/psi4/basis/def2-svp-jkfit.gbs atoms 40-69 entry H line 23 file /home/ubuntu/psi4conda/share/psi4/basis/def2-svp-jkfit.gbs => Loading Basis Set <= Name: STO-3G Role: ORBITAL Keyword: BASIS atoms 1 entry PD line 873 file /home/ubuntu/psi4conda/share/psi4/basis/sto-3g.gbs atoms 2, 21 entry P line 167 file /home/ubuntu/psi4conda/share/psi4/basis/sto-3g.gbs atoms 3-20, 22-39 entry C line 61 file /home/ubuntu/psi4conda/share/psi4/basis/sto-3g.gbs atoms 40-69 entry H line 19 file /home/ubuntu/psi4conda/share/psi4/basis/sto-3g.gbs Reading orbitals from file 180, no projection. Starting with a DF guess... ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 255 255 0 0 0 0 ------------------------------------------------------- Total 255 255 161 161 161 0 ------------------------------------------------------- ==> Integral Setup <== DFHelper Memory: AOs need 1.524 GiB; user supplied 5.588 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 8 Memory [MiB]: 5722 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 23.1757 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (STO-3G AUX) Blend: DEF2-SVP-JKFIT Number of shells: 1205 Number of basis function: 3751 Number of Cartesian functions: 4498 Spherical Harmonics?: true Max angular momentum: 6 Minimum eigenvalue in the overlap matrix is 1.2389322764E-01. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UHF iter 0: -6962.35249584693520 -6.96235e+03 3.90473e-03 @DF-UHF iter 1: -6962.39829058031683 -4.57947e-02 4.65939e-04 DIIS @DF-UHF iter 2: -6962.40515148273334 -6.86090e-03 3.34070e-04 DIIS @DF-UHF iter 3: -6962.41218488902450 -7.03341e-03 1.18491e-04 DIIS @DF-UHF iter 4: -6962.41485155263945 -2.66666e-03 7.76352e-05 DIIS @DF-UHF iter 5: -6962.41657571765973 -1.72417e-03 7.45178e-05 DIIS @DF-UHF iter 6: -6962.41938687341826 -2.81116e-03 7.39578e-05 DIIS @DF-UHF iter 7: -6962.42242761530724 -3.04074e-03 6.39072e-05 DIIS @DF-UHF iter 8: -6962.42544402613203 -3.01641e-03 4.05543e-05 DIIS @DF-UHF iter 9: -6962.42612887190262 -6.84846e-04 2.00099e-05 DIIS @DF-UHF iter 10: -6962.42622272126755 -9.38494e-05 9.65459e-06 DIIS @DF-UHF iter 11: -6962.42628969165526 -6.69704e-05 6.13278e-06 DIIS @DF-UHF iter 12: -6962.42630379405819 -1.41024e-05 3.57189e-06 DIIS @DF-UHF iter 13: -6962.42630938154980 -5.58749e-06 2.78017e-06 DIIS @DF-UHF iter 14: -6962.42631389116286 -4.50961e-06 2.09856e-06 DIIS @DF-UHF iter 15: -6962.42631702998187 -3.13882e-06 1.26259e-06 DIIS @DF-UHF iter 16: -6962.42631835463180 -1.32465e-06 7.15465e-07 DIIS @DF-UHF iter 17: -6962.42631857162996 -2.16998e-07 6.46938e-07 DIIS @DF-UHF iter 18: -6962.42631871861886 -1.46989e-07 6.29958e-07 DIIS @DF-UHF iter 19: -6962.42631881486886 -9.62500e-08 6.38757e-07 DIIS @DF-UHF iter 20: -6962.42631878041720 3.44517e-08 6.25962e-07 DIIS @DF-UHF iter 21: -6962.42631884675939 -6.63422e-08 6.14366e-07 DIIS @DF-UHF iter 22: -6962.42631918408733 -3.37328e-07 6.02359e-07 DIIS @DF-UHF iter 23: -6962.42631984016043 -6.56073e-07 5.85330e-07 DIIS @DF-UHF iter 24: -6962.42632165626128 -1.81610e-06 5.34785e-07 DIIS @DF-UHF iter 25: -6962.42632428381694 -2.62756e-06 4.70990e-07 DIIS @DF-UHF iter 26: -6962.42632654567933 -2.26186e-06 3.89964e-07 DIIS @DF-UHF iter 27: -6962.42632735908046 -8.13401e-07 3.32841e-07 DIIS @DF-UHF iter 28: -6962.42632805050016 -6.91420e-07 4.74793e-07 DIIS @DF-UHF iter 29: -6962.42632849684014 -4.46340e-07 2.68372e-07 DIIS @DF-UHF iter 30: -6962.42632877315555 -2.76315e-07 1.38234e-07 DIIS @DF-UHF iter 31: -6962.42632883718397 -6.40284e-08 1.60521e-07 DIIS @DF-UHF iter 32: -6962.42632884165869 -4.47471e-09 1.61205e-07 DIIS @DF-UHF iter 33: -6962.42632884604245 -4.38376e-09 1.19033e-07 DIIS @DF-UHF iter 34: -6962.42632885167768 -5.63523e-09 5.59264e-08 DIIS @DF-UHF iter 35: -6962.42632885249986 -8.22183e-10 4.42135e-08 DIIS @DF-UHF iter 36: -6962.42632885323474 -7.34872e-10 3.74283e-08 DIIS @DF-UHF iter 37: -6962.42632885400963 -7.74889e-10 3.52638e-08 DIIS @DF-UHF iter 38: -6962.42632885438070 -3.71074e-10 2.49404e-08 DIIS @DF-UHF iter 39: -6962.42632885466082 -2.80124e-10 1.77466e-08 DIIS @DF-UHF iter 40: -6962.42632885465719 3.63798e-12 1.76231e-08 DIIS @DF-UHF iter 41: -6962.42632885456260 9.45874e-11 1.66600e-08 DIIS @DF-UHF iter 42: -6962.42632885428611 2.76486e-10 1.54370e-08 DIIS @DF-UHF iter 43: -6962.42632885396233 3.23780e-10 1.37752e-08 DIIS @DF-UHF iter 44: -6962.42632885386774 9.45874e-11 1.26599e-08 DIIS @DF-UHF iter 45: -6962.42632885342027 4.47471e-10 1.00455e-08 DIIS @DF-UHF iter 46: -6962.42632885334751 7.27596e-11 9.51026e-09 DIIS DF guess converged. ==> DirectJK: Integral-Direct J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Integrals threads: 8 Schwarz Cutoff: 1E-12 @UHF iter 47: -6926.86000435478127 -6.92686e+03 2.32718e-03 DIIS @UHF iter 48: -6926.87854724622230 -1.85429e-02 3.00045e-04 DIIS @UHF iter 49: -6926.88105248539432 -2.50524e-03 1.90191e-04 DIIS @UHF iter 50: -6926.88407027049470 -3.01779e-03 9.97333e-05 DIIS @UHF iter 51: -6926.88576332915181 -1.69306e-03 6.98885e-05 DIIS @UHF iter 52: -6926.88760323182214 -1.83990e-03 4.75092e-05 DIIS @UHF iter 53: -6926.88971409235819 -2.11086e-03 2.47446e-05 DIIS @UHF iter 54: -6926.89013715171313 -4.23059e-04 1.63382e-05 DIIS @UHF iter 55: -6926.89028924116428 -1.52089e-04 9.85904e-06 DIIS @UHF iter 56: -6926.89036104845945 -7.18073e-05 5.36263e-06 DIIS @UHF iter 57: -6926.89037299071424 -1.19423e-05 2.31102e-06 DIIS @UHF iter 58: -6926.89037596200433 -2.97129e-06 1.93602e-06 DIIS @UHF iter 59: -6926.89037707472380 -1.11272e-06 2.14076e-06 DIIS @UHF iter 60: -6926.89037613548498 9.39239e-07 1.81881e-06 DIIS @UHF iter 61: -6926.89037597619244 1.59293e-07 1.83036e-06 DIIS @UHF iter 62: -6926.89037647316945 -4.96977e-07 7.12964e-07 DIIS @UHF iter 63: -6926.89037665398428 -1.80815e-07 3.43250e-07 DIIS @UHF iter 64: -6926.89037671859842 -6.46141e-08 2.15751e-07 DIIS @UHF iter 65: -6926.89037673809798 -1.94996e-08 1.33239e-07 DIIS @UHF iter 66: -6926.89037674593419 -7.83621e-09 8.62901e-08 DIIS @UHF iter 67: -6926.89037674891370 -2.97950e-09 5.85529e-08 DIIS @UHF iter 68: -6926.89037675052168 -1.60799e-09 4.97631e-08 DIIS @UHF iter 69: -6926.89037675151485 -9.93168e-10 4.98397e-08 DIIS @UHF iter 70: -6926.89037675156942 -5.45697e-11 4.99185e-08 DIIS @UHF iter 71: -6926.89037675132931 2.40107e-10 4.94006e-08 DIIS @UHF iter 72: -6926.89037675128202 4.72937e-11 4.96960e-08 DIIS @UHF iter 73: -6926.89037675011787 1.16415e-09 4.55525e-08 DIIS @UHF iter 74: -6926.89037674983047 2.87400e-10 4.36775e-08 DIIS @UHF iter 75: -6926.89037675008149 -2.51021e-10 4.13956e-08 DIIS @UHF iter 76: -6926.89037675088548 -8.03993e-10 3.80476e-08 DIIS @UHF iter 77: -6926.89037675196232 -1.07684e-09 3.35554e-08 DIIS @UHF iter 78: -6926.89037675259897 -6.36646e-10 3.35192e-08 DIIS @UHF iter 79: -6926.89037675263535 -3.63798e-11 3.35460e-08 DIIS @UHF iter 80: -6926.89037675236614 2.69210e-10 3.20052e-08 DIIS @UHF iter 81: -6926.89037675196232 4.03816e-10 2.87159e-08 DIIS @UHF iter 82: -6926.89037675148211 4.80213e-10 2.17529e-08 DIIS @UHF iter 83: -6926.89037675134387 1.38243e-10 2.00671e-08 DIIS @UHF iter 84: -6926.89037675137661 -3.27418e-11 2.00480e-08 DIIS @UHF iter 85: -6926.89037675139480 -1.81899e-11 2.02743e-08 DIIS @UHF iter 86: -6926.89037675131112 8.36735e-11 1.92679e-08 DIIS @UHF iter 87: -6926.89037675125292 5.82077e-11 1.86367e-08 DIIS @UHF iter 88: -6926.89037675118379 6.91216e-11 1.82310e-08 DIIS @UHF iter 89: -6926.89037675120198 -1.81899e-11 1.84683e-08 DIIS @UHF iter 90: -6926.89037675115469 4.72937e-11 1.83481e-08 DIIS @UHF iter 91: -6926.89037675113286 2.18279e-11 1.79023e-08 DIIS @UHF iter 92: -6926.89037675119471 -6.18456e-11 1.71954e-08 DIIS @UHF iter 93: -6926.89037675132931 -1.34605e-10 1.69114e-08 DIIS @UHF iter 94: -6926.89037675131840 1.09139e-11 1.68779e-08 DIIS @UHF iter 95: -6926.89037675127838 4.00178e-11 1.63124e-08 DIIS @UHF iter 96: -6926.89037675127838 0.00000e+00 1.64771e-08 DIIS @UHF iter 97: -6926.89037675127474 3.63798e-12 1.65939e-08 DIIS @UHF iter 98: -6926.89037675122381 5.09317e-11 1.66192e-08 DIIS @UHF iter 99: -6926.89037675125292 -2.91038e-11 1.67974e-08 DIIS @UHF iter 100: -6926.89037675132931 -7.63976e-11 1.69827e-08 DIIS @UHF iter 101: -6926.89037675129293 3.63798e-11 1.65488e-08 DIIS @UHF iter 102: -6926.89037675130021 -7.27596e-12 1.49385e-08 DIIS @UHF iter 103: -6926.89037675144937 -1.49157e-10 1.19379e-08 DIIS @UHF iter 104: -6926.89037675152213 -7.27596e-11 1.07980e-08 DIIS @UHF iter 105: -6926.89037675157670 -5.45697e-11 9.06904e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== @Spin Contamination Metric: 1.292534080E-09 @S^2 Expected: 0.000000000E+00 @S^2 Observed: 1.292534080E-09 @S Expected: 0.000000000E+00 @S Observed: 0.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1A -863.943733 2A -125.231355 3A -117.820614 4A -117.819945 5A -117.817746 6A -79.027157 7A -79.027032 8A -23.004688 9A -20.075150 10A -20.064684 11A -20.058288 12A -12.652118 13A -12.648130 14A -12.644051 15A -12.639733 16A -12.636834 17A -11.037282 18A -11.037253 19A -11.035988 20A -11.035968 21A -11.034254 22A -11.034202 23A -11.033692 24A -11.033613 25A -11.033067 26A -11.033013 27A -11.026714 28A -11.026602 29A -11.026389 30A -11.026267 31A -11.026049 32A -11.025952 33A -11.025557 34A -11.025380 35A -11.024588 36A -11.024573 37A -11.024500 38A -11.024406 39A -11.024315 40A -11.024246 41A -11.023508 42A -11.023498 43A -11.023133 44A -11.023128 45A -11.021676 46A -11.021652 47A -11.019759 48A -11.019641 49A -11.015059 50A -11.014989 51A -11.011894 52A -11.011865 53A -7.324838 54A -7.324136 55A -5.151775 56A -5.151047 57A -5.149824 58A -5.149451 59A -5.148574 60A -5.148455 61A -3.307113 62A -2.221120 63A -2.180464 64A -2.176740 65A -1.105693 66A -1.104787 67A -1.096527 68A -1.094500 69A -1.092539 70A -1.089777 71A -0.993211 72A -0.990590 73A -0.963301 74A -0.963197 75A -0.960238 76A -0.959688 77A -0.956467 78A -0.956081 79A -0.953725 80A -0.953332 81A -0.950343 82A -0.948449 83A -0.835145 84A -0.830282 85A -0.778774 86A -0.778392 87A -0.774391 88A -0.774105 89A -0.767114 90A -0.766470 91A -0.760868 92A -0.760084 93A -0.756951 94A -0.756354 95A -0.712410 96A -0.709699 97A -0.660023 98A -0.659090 99A -0.652819 100A -0.652306 101A -0.636791 102A -0.633625 103A -0.585180 104A -0.584781 105A -0.579510 106A -0.577480 107A -0.571951 108A -0.570009 109A -0.564843 110A -0.564020 111A -0.561867 112A -0.561737 113A -0.557622 114A -0.556533 115A -0.539697 116A -0.539391 117A -0.534341 118A -0.533434 119A -0.531848 120A -0.529721 121A -0.517645 122A -0.513422 123A -0.507043 124A -0.506042 125A -0.473070 126A -0.472597 127A -0.466650 128A -0.465682 129A -0.463989 130A -0.460910 131A -0.452260 132A -0.451495 133A -0.439552 134A -0.439192 135A -0.431736 136A -0.431428 137A -0.431386 138A -0.429531 139A -0.408217 140A -0.399952 141A -0.398092 142A -0.393579 143A -0.360121 144A -0.325052 145A -0.295441 146A -0.290876 147A -0.287031 148A -0.286689 149A -0.286432 150A -0.281724 151A -0.280067 152A -0.279019 153A -0.276792 154A -0.276237 155A -0.266211 156A -0.240340 157A -0.121837 158A -0.117745 159A -0.095799 160A -0.071251 161A -0.029437 Alpha Virtual: 162A 0.235028 163A 0.246135 164A 0.250493 165A 0.252121 166A 0.261772 167A 0.264150 168A 0.265384 169A 0.266013 170A 0.270059 171A 0.270741 172A 0.277115 173A 0.280515 174A 0.360321 175A 0.362967 176A 0.432249 177A 0.443709 178A 0.452713 179A 0.453728 180A 0.456892 181A 0.472947 182A 0.504041 183A 0.506919 184A 0.511687 185A 0.529579 186A 0.532947 187A 0.548445 188A 0.595460 189A 0.600237 190A 0.607936 191A 0.609781 192A 0.612683 193A 0.612829 194A 0.642720 195A 0.643464 196A 0.649101 197A 0.655743 198A 0.657033 199A 0.662600 200A 0.673399 201A 0.686259 202A 0.697177 203A 0.704557 204A 0.707133 205A 0.712246 206A 0.718296 207A 0.732787 208A 0.733297 209A 0.739584 210A 0.741602 211A 0.742368 212A 0.743068 213A 0.744233 214A 0.744260 215A 0.754717 216A 0.757038 217A 0.759059 218A 0.761936 219A 0.794368 220A 0.852815 221A 0.855127 222A 0.855605 223A 0.857320 224A 0.861042 225A 0.861327 226A 0.882446 227A 0.886068 228A 0.888657 229A 0.889362 230A 0.895634 231A 0.899524 232A 0.900002 233A 0.901117 234A 0.904173 235A 0.905736 236A 0.911626 237A 0.913913 238A 0.914453 239A 0.915059 240A 0.916942 241A 0.919547 242A 0.919665 243A 0.926308 244A 1.092485 245A 1.093267 246A 1.101269 247A 1.101715 248A 1.107537 249A 1.107538 250A 1.147242 251A 1.147608 252A 1.153967 253A 1.154112 254A 1.158287 255A 1.160418 Beta Occupied: 1A -863.943733 2A -125.231355 3A -117.820614 4A -117.819945 5A -117.817746 6A -79.027157 7A -79.027032 8A -23.004688 9A -20.075150 10A -20.064684 11A -20.058288 12A -12.652118 13A -12.648129 14A -12.644051 15A -12.639733 16A -12.636834 17A -11.037282 18A -11.037254 19A -11.035988 20A -11.035968 21A -11.034254 22A -11.034202 23A -11.033692 24A -11.033613 25A -11.033067 26A -11.033012 27A -11.026714 28A -11.026602 29A -11.026389 30A -11.026267 31A -11.026049 32A -11.025951 33A -11.025557 34A -11.025380 35A -11.024588 36A -11.024573 37A -11.024500 38A -11.024407 39A -11.024315 40A -11.024246 41A -11.023508 42A -11.023498 43A -11.023133 44A -11.023128 45A -11.021676 46A -11.021652 47A -11.019759 48A -11.019641 49A -11.015059 50A -11.014989 51A -11.011894 52A -11.011865 53A -7.324838 54A -7.324136 55A -5.151775 56A -5.151047 57A -5.149824 58A -5.149451 59A -5.148574 60A -5.148455 61A -3.307113 62A -2.221120 63A -2.180465 64A -2.176739 65A -1.105693 66A -1.104787 67A -1.096527 68A -1.094500 69A -1.092539 70A -1.089777 71A -0.993211 72A -0.990590 73A -0.963301 74A -0.963197 75A -0.960238 76A -0.959688 77A -0.956467 78A -0.956081 79A -0.953725 80A -0.953332 81A -0.950343 82A -0.948449 83A -0.835145 84A -0.830282 85A -0.778774 86A -0.778392 87A -0.774391 88A -0.774105 89A -0.767114 90A -0.766470 91A -0.760868 92A -0.760084 93A -0.756951 94A -0.756354 95A -0.712410 96A -0.709699 97A -0.660023 98A -0.659090 99A -0.652819 100A -0.652306 101A -0.636791 102A -0.633625 103A -0.585180 104A -0.584781 105A -0.579510 106A -0.577480 107A -0.571951 108A -0.570009 109A -0.564843 110A -0.564020 111A -0.561867 112A -0.561737 113A -0.557622 114A -0.556533 115A -0.539697 116A -0.539391 117A -0.534341 118A -0.533434 119A -0.531848 120A -0.529721 121A -0.517645 122A -0.513422 123A -0.507043 124A -0.506042 125A -0.473070 126A -0.472597 127A -0.466650 128A -0.465682 129A -0.463989 130A -0.460910 131A -0.452260 132A -0.451495 133A -0.439552 134A -0.439192 135A -0.431736 136A -0.431428 137A -0.431386 138A -0.429531 139A -0.408217 140A -0.399952 141A -0.398092 142A -0.393579 143A -0.360121 144A -0.325052 145A -0.295441 146A -0.290876 147A -0.287031 148A -0.286689 149A -0.286432 150A -0.281724 151A -0.280067 152A -0.279019 153A -0.276792 154A -0.276237 155A -0.266211 156A -0.240340 157A -0.121837 158A -0.117745 159A -0.095799 160A -0.071252 161A -0.029436 Beta Virtual: 162A 0.235029 163A 0.246135 164A 0.250493 165A 0.252121 166A 0.261772 167A 0.264150 168A 0.265384 169A 0.266013 170A 0.270059 171A 0.270741 172A 0.277115 173A 0.280515 174A 0.360321 175A 0.362967 176A 0.432248 177A 0.443709 178A 0.452713 179A 0.453728 180A 0.456892 181A 0.472947 182A 0.504041 183A 0.506919 184A 0.511687 185A 0.529579 186A 0.532947 187A 0.548445 188A 0.595460 189A 0.600237 190A 0.607936 191A 0.609781 192A 0.612683 193A 0.612829 194A 0.642720 195A 0.643464 196A 0.649101 197A 0.655743 198A 0.657033 199A 0.662600 200A 0.673399 201A 0.686259 202A 0.697177 203A 0.704557 204A 0.707133 205A 0.712246 206A 0.718296 207A 0.732787 208A 0.733297 209A 0.739584 210A 0.741602 211A 0.742368 212A 0.743068 213A 0.744233 214A 0.744260 215A 0.754717 216A 0.757038 217A 0.759059 218A 0.761936 219A 0.794368 220A 0.852815 221A 0.855127 222A 0.855605 223A 0.857320 224A 0.861042 225A 0.861327 226A 0.882446 227A 0.886068 228A 0.888657 229A 0.889362 230A 0.895634 231A 0.899524 232A 0.900002 233A 0.901117 234A 0.904173 235A 0.905736 236A 0.911626 237A 0.913913 238A 0.914453 239A 0.915059 240A 0.916943 241A 0.919547 242A 0.919665 243A 0.926308 244A 1.092485 245A 1.093267 246A 1.101269 247A 1.101715 248A 1.107537 249A 1.107538 250A 1.147242 251A 1.147608 252A 1.153967 253A 1.154112 254A 1.158287 255A 1.160417 Final Occupation by Irrep: A DOCC [ 161 ] SOCC [ 0 ] @UHF Final Energy: -6926.89037675157670 => Energetics <= Nuclear Repulsion Energy = 6099.6235771443034537 One-Electron Energy = -21739.5635988721151080 Two-Electron Energy = 8713.0496449762358679 Total Energy = -6926.8903767515766958 UHF NO Occupations: HONO-2 : 159 A 2.0000000 HONO-1 : 160 A 2.0000000 HONO-0 : 161 A 2.0000000 LUNO+0 : 162 A 0.0000000 LUNO+1 : 163 A 0.0000000 LUNO+2 : 164 A 0.0000000 LUNO+3 : 165 A 0.0000000 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 3.9157 Y: -8.3344 Z: 13.0660 Electronic Dipole Moment: [e a0] X: -3.8528 Y: 8.1985 Z: -12.8484 Dipole Moment: [e a0] X: 0.0629 Y: -0.1360 Z: 0.2175 Total: 0.2641 Dipole Moment: [D] X: 0.1599 Y: -0.3456 Z: 0.5529 Total: 0.6713 *** tstop() called on ubuntu-thore at Fri Nov 1 18:00:46 2019 Module time: user time = 12371.99 seconds = 206.20 minutes system time = 43.44 seconds = 0.72 minutes total time = 8976 seconds = 149.60 minutes Total time: user time = 21059.96 seconds = 351.00 minutes system time = 113.09 seconds = 1.88 minutes total time = 16120 seconds = 268.67 minutes *** tstart() called on ubuntu-thore *** at Fri Nov 1 18:00:46 2019 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- PD -0.141264870093 0.300327650164 -0.469645462815 105.903480400000 P 1.267905103221 1.719769541189 0.146757313994 30.973761998420 C 0.619715639737 1.940688957438 1.856070595427 12.000000000000 C -0.135226189080 3.078140430043 2.132940384312 12.000000000000 C -0.921939497576 3.147907893391 3.267214490782 12.000000000000 C -0.962136041969 2.086198475831 4.154181548674 12.000000000000 C -0.221349669332 0.946141339916 3.890148162116 12.000000000000 C 0.545137316092 0.868560583044 2.744670715109 12.000000000000 C 2.124205112590 3.290055785030 -0.255397042813 12.000000000000 C 2.826413598949 4.043056500901 0.673304441802 12.000000000000 C 3.435842699247 5.236655399713 0.303303079735 12.000000000000 C 3.351309765103 5.684380599968 -1.002075925666 12.000000000000 C 2.659956995083 4.934529145368 -1.946199677850 12.000000000000 C 2.052563372052 3.747883908891 -1.573254909260 12.000000000000 C 2.584833445820 0.437624544962 0.239311316693 12.000000000000 C 2.801854585354 -0.406520742036 -0.854952837388 12.000000000000 C 3.786296217444 -1.381083104090 -0.817313083784 12.000000000000 C 4.575417075582 -1.522020973705 0.311723427590 12.000000000000 C 4.393164912524 -0.674677218856 1.393643255475 12.000000000000 C 3.410319238756 0.298762669402 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12.000000000000 C -4.223859541017 -3.537062066379 -2.992834734851 12.000000000000 C -4.775914623755 -2.612711521386 -3.860454390552 12.000000000000 C -4.349511301261 -1.290516203021 -3.822357827015 12.000000000000 C -3.369375384035 -0.908200412168 -2.922759098682 12.000000000000 H -0.142065223862 3.905543984705 1.434384780043 1.007825032230 H -1.512382376764 4.035278626753 3.458229765155 1.007825032230 H -1.578596013643 2.141510822435 5.042097119729 1.007825032230 H -0.260117133309 0.104390767773 4.569688294921 1.007825032230 H 1.076878918970 -0.048921349732 2.535369874859 1.007825032230 H 2.902258622540 3.708474244516 1.701117895402 1.007825032230 H 3.975473643505 5.815973756655 1.041796637841 1.007825032230 H 3.820641141056 6.617306591615 -1.288280475858 1.007825032230 H 2.594941864978 5.283139143179 -2.969134746917 1.007825032230 H 1.510856185321 3.163158403644 -2.307489333322 1.007825032230 H 2.213051233758 -0.280277855102 -1.752213397753 1.007825032230 H 3.940415029067 -2.024043703901 -1.673883989683 1.007825032230 H 5.342825927158 -2.285021025223 0.346141503529 1.007825032230 H 5.022419988002 -0.772023725112 2.269258892651 1.007825032230 H 3.289578594572 0.954772901625 2.207007150997 1.007825032230 H -0.286720440218 -2.988008252958 -2.882351658664 1.007825032230 H 1.692593306821 -4.428584762716 -2.838652737268 1.007825032230 H 2.854767082449 -4.885711998775 -0.707765562500 1.007825032230 H 2.015574124676 -3.872441811985 1.384859786990 1.007825032230 H 0.067637632891 -2.404059125002 1.343830813571 1.007825032230 H -2.581843618568 1.061239578607 0.511312556836 1.007825032230 H -3.636764077041 1.368144226909 2.707892289541 1.007825032230 H -4.006511004653 -0.580622175457 4.183979381258 1.007825032230 H -3.341031367214 -2.835463723770 3.433976084963 1.007825032230 H -2.270879655218 -3.146587682463 1.254897226453 1.007825032230 H -2.819582532551 -3.886882400823 -1.417633788532 1.007825032230 H -4.554750512797 -4.567637912491 -3.016980975652 1.007825032230 H -5.536487612171 -2.917215228642 -4.568504454357 1.007825032230 H -4.782682564909 -0.565424139622 -4.499675563309 1.007825032230 H -3.033941833584 0.121889680217 -2.893067686911 1.007825032230 Nuclear repulsion = 6099.623577144303454 ==> Basis Set <== Basis Set: STO-3G Blend: STO-3G Number of shells: 159 Number of basis function: 255 Number of Cartesian functions: 257 Spherical Harmonics?: true Max angular momentum: 2 ==> DirectJKGrad: Integral-Direct SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No Integrals threads: 8 Schwarz Cutoff: 0E+00 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.017280452093 -0.036680468322 0.058011312991 2 -0.022880418706 0.004618417336 -0.028271611272 3 -0.000647694692 -0.005740237841 0.002997540012 4 -0.002400993698 0.000772183322 0.002392187750 5 0.000786845028 -0.003306552155 -0.005347316893 6 0.001086536117 -0.002425258349 -0.003016071448 7 0.000354807827 0.000255574592 -0.003803113384 8 -0.005063223641 0.000021791338 -0.001235503587 9 0.002038026745 0.000160747771 0.007524283542 10 -0.001458923546 -0.000942157175 -0.001749219352 11 0.000357389380 0.001791428234 -0.002130088690 12 0.000688835304 0.000034116820 0.002290751769 13 -0.000922729915 -0.000412161296 -0.001297512106 14 -0.000944079702 0.000370380283 -0.003330719919 15 -0.014027136790 -0.012615294916 -0.004677928231 16 -0.004929754941 -0.005061016096 0.000231163823 17 0.000114624775 -0.001292906376 -0.000760728220 18 -0.003231284250 0.001785801775 -0.001578081996 19 -0.000324367453 0.002042986729 -0.000047317417 20 -0.000186517700 0.000800606955 0.000164064387 21 0.006970833885 0.027976916704 -0.021860344892 22 0.003146821209 0.000307839711 0.005621063633 23 0.002724441726 -0.001735566140 -0.000756302303 24 -0.001867696196 0.005769330203 0.001376296651 25 -0.001280295194 0.003222524484 0.001371180531 26 -0.001934951466 0.003067332912 -0.001315335704 27 0.003949613908 0.002166391695 -0.002649920101 28 0.013953435193 0.013051176071 0.002985176145 29 0.005774339821 0.003362239976 0.002538723580 30 -0.000098374395 0.001148483443 0.000904653373 31 0.001893413215 0.001396558531 -0.003544497011 32 -0.000183648311 -0.000786389822 -0.001956225072 33 -0.000065266298 -0.000310162239 -0.000533264055 34 0.001770099921 -0.007032408948 0.003174570154 35 0.000677552098 0.002290336576 -0.000426321339 36 -0.001394712033 0.001138822461 -0.001927479789 37 -0.000022107112 -0.002229423720 0.000760587919 38 0.000515697039 0.001594113680 -0.000316690597 39 -0.000820022252 0.002611353173 -0.001885092872 40 -0.000841696867 -0.000386370501 -0.000560021532 41 -0.000172530883 -0.000009367697 -0.000067856501 42 0.000009257404 -0.000040780214 0.000019941613 43 -0.000206445388 -0.000098041231 -0.000003322140 44 -0.000724800368 -0.000467946628 -0.000140179163 45 0.000268539813 -0.000376894510 -0.000088514401 46 0.000015539566 0.000172136517 -0.000106093545 47 -0.000188340148 0.000135283466 0.000050201062 48 0.000296425053 0.000544117570 0.000137205423 49 0.000581463666 -0.000608286104 0.000543413899 50 -0.000137577411 -0.000146786705 0.000288739495 51 0.000010203886 -0.000139439887 0.000010638448 52 -0.000202810029 -0.000220826329 0.000165716618 53 -0.000010278283 -0.000115298454 -0.000003558630 54 -0.000355174347 -0.000322067757 0.000493978671 55 0.000528287599 0.000945703485 -0.000128530517 56 0.000163813742 0.000088139115 -0.000050833561 57 0.000025893708 -0.000002410207 0.000087294827 58 0.000254653406 0.000060391355 -0.000042022826 59 0.000661312459 0.000559568907 0.000010960925 60 0.000286868786 -0.000180633588 0.000168812900 61 0.000016587246 0.000050286852 0.000148980515 62 0.000287569760 0.000047627461 0.000156917079 63 0.000024472963 0.000069777559 0.000099428387 64 0.000599462676 -0.000161854583 0.000260917121 65 -0.000071911287 0.000265436387 0.000455293312 66 -0.000151900662 0.000057354956 -0.000261796028 67 0.000141539242 0.000004254067 -0.000214011759 68 -0.000424581506 -0.000551086412 -0.000361307287 69 -0.000083410871 -0.000359439893 0.001002738953 *** tstop() called on ubuntu-thore at Fri Nov 1 18:38:00 2019 Module time: user time = 3332.33 seconds = 55.54 minutes system time = 0.00 seconds = 0.00 minutes total time = 2234 seconds = 37.23 minutes Total time: user time = 24392.29 seconds = 406.54 minutes system time = 113.09 seconds = 1.88 minutes total time = 18354 seconds = 305.90 minutes ----------------------------------------- OPTKING 2.0: for geometry optimizations - R.A. King, Bethel University ----------------------------------------- Previous internal coordinate definitions found. ---Fragment 1 Geometry and Gradient--- PD -0.2669519156 0.5675370067 -0.8875013008 P 2.3959933982 3.2498934318 0.2773311304 C 1.1710928348 3.6673706243 3.5074650949 C -0.2555404624 5.8168423885 4.0306731683 C -1.7422131547 5.9486837867 6.1741405807 C -1.8181736148 3.9423437627 7.8502654024 C -0.4182902530 1.7879480084 7.3513146139 C 1.0301602282 1.6413416253 5.1866759561 C 4.0141658971 6.2173043712 -0.4826304642 C 5.3411476193 7.6402694965 1.2723609941 C 6.4928017117 9.8958445189 0.5731597537 C 6.3330576176 10.7419225268 -1.8936490564 C 5.0265902262 9.3249086428 -3.6777843766 C 3.8787826283 7.0824741378 -2.9730209040 C 4.8846272925 0.8269905358 0.4522328473 C 5.2947378097 -0.7682128668 -1.6156267128 C 7.1550628808 -2.6098688232 -1.5444978871 C 8.6462851826 -2.8762027975 0.5890719050 C 8.3018785086 -1.2749551667 2.6336040694 C 6.4445693616 0.5645796217 2.5599104560 P -2.8230277043 -2.3378007642 -1.7138340417 C -0.5628935854 -4.9703602136 -1.4433628476 C 0.3634417904 -6.0518516173 -3.6569858495 C 2.4920677153 -7.5660480002 -3.6196566437 C 3.7279375631 -8.0475575194 -1.3655250626 C 2.8353895576 -6.9775828128 0.8503222786 C 0.7360416209 -5.4297847806 0.8027926291 C -4.3470697053 -1.9984414934 1.3903241742 C -5.1279401514 0.3951060219 2.1968571927 C -6.2783371822 0.7201115878 4.5265627237 C -6.6798791204 -1.3452039075 6.0816415899 C -5.9673535739 -3.7381428838 5.2888262613 C -4.8208131270 -4.0605285947 2.9608312360 C -5.2877096180 -3.4682280524 -3.8698081841 C -6.1253075792 -5.9497700148 -3.9480424843 C -7.9819377249 -6.6840785942 -5.6556379876 C -9.0251706375 -4.9373092202 -7.2952015180 C -8.2193851390 -2.4387221842 -7.2232094466 C -6.3671966897 -1.7162500460 -5.5232142272 H -0.2684643651 7.3804085020 2.7105943928 H -2.8579884891 7.6255714445 6.5351071350 H -2.9831141285 4.0468689491 9.5281826542 H -0.4915501425 0.1972699611 8.6354593561 H 2.0350062271 -0.0924479527 4.7911546902 H 5.4844739418 7.0080006654 3.2146469294 H 7.5125564052 10.9905975529 1.9687103239 H 7.2199653803 12.5048971463 -2.4344972721 H 4.9037294363 9.9836860633 -5.6108515013 H 2.8551044052 5.9775030743 -4.3605228774 H 4.1820607334 -0.5296483852 -3.3112034351 H 7.4463052256 -3.8248882663 -3.1631823063 H 10.0964777383 -4.3180639286 0.6541126423 H 9.4909982643 -1.4589134028 4.2882778149 H 6.2164026119 1.8042592961 4.1706390723 H -0.5418231066 -5.6465172587 -5.4468552321 H 3.1985377917 -8.3688123249 -5.3642762387 H 5.3947279378 -9.2326576055 -1.3374830742 H 3.8088830812 -7.3178544614 2.6170057196 H 0.1278166019 -4.5430133357 2.5394721966 H -4.8789773379 2.0054521571 0.9662406969 H -6.8724880885 2.5854178890 5.1171748045 H -7.5712085174 -1.0972168940 7.9065751451 H -6.3136342606 -5.3582498766 6.4892743220 H -4.2913406122 -5.9461889496 2.3714120736 H -5.3282387746 -7.3451432194 -2.6789396065 H -8.6072310390 -8.6315846949 -5.7012677697 H -10.4624452840 -5.5127378311 -8.6332222217 H -9.0379601927 -1.0684967686 -8.5031544681 H -5.7333191460 0.2303381131 -5.4671055907 0.0172804521 -0.0366804683 0.0580113130 -0.0228804187 0.0046184173 -0.0282716113 -0.0006476947 -0.0057402378 0.0029975400 -0.0024009937 0.0007721833 0.0023921878 0.0007868450 -0.0033065522 -0.0053473169 0.0010865361 -0.0024252583 -0.0030160714 0.0003548078 0.0002555746 -0.0038031134 -0.0050632236 0.0000217913 -0.0012355036 0.0020380267 0.0001607478 0.0075242835 -0.0014589235 -0.0009421572 -0.0017492194 0.0003573894 0.0017914282 -0.0021300887 0.0006888353 0.0000341168 0.0022907518 -0.0009227299 -0.0004121613 -0.0012975121 -0.0009440797 0.0003703803 -0.0033307199 -0.0140271368 -0.0126152949 -0.0046779282 -0.0049297549 -0.0050610161 0.0002311638 0.0001146248 -0.0012929064 -0.0007607282 -0.0032312843 0.0017858018 -0.0015780820 -0.0003243675 0.0020429867 -0.0000473174 -0.0001865177 0.0008006070 0.0001640644 0.0069708339 0.0279769167 -0.0218603449 0.0031468212 0.0003078397 0.0056210636 0.0027244417 -0.0017355661 -0.0007563023 -0.0018676962 0.0057693302 0.0013762967 -0.0012802952 0.0032225245 0.0013711805 -0.0019349515 0.0030673329 -0.0013153357 0.0039496139 0.0021663917 -0.0026499201 0.0139534352 0.0130511761 0.0029851761 0.0057743398 0.0033622400 0.0025387236 -0.0000983744 0.0011484834 0.0009046534 0.0018934132 0.0013965585 -0.0035444970 -0.0001836483 -0.0007863898 -0.0019562251 -0.0000652663 -0.0003101622 -0.0005332641 0.0017700999 -0.0070324089 0.0031745702 0.0006775521 0.0022903366 -0.0004263213 -0.0013947120 0.0011388225 -0.0019274798 -0.0000221071 -0.0022294237 0.0007605879 0.0005156970 0.0015941137 -0.0003166906 -0.0008200223 0.0026113532 -0.0018850929 -0.0008416969 -0.0003863705 -0.0005600215 -0.0001725309 -0.0000093677 -0.0000678565 0.0000092574 -0.0000407802 0.0000199416 -0.0002064454 -0.0000980412 -0.0000033221 -0.0007248004 -0.0004679466 -0.0001401792 0.0002685398 -0.0003768945 -0.0000885144 0.0000155396 0.0001721365 -0.0001060935 -0.0001883401 0.0001352835 0.0000502011 0.0002964251 0.0005441176 0.0001372054 0.0005814637 -0.0006082861 0.0005434139 -0.0001375774 -0.0001467867 0.0002887395 0.0000102039 -0.0001394399 0.0000106384 -0.0002028100 -0.0002208263 0.0001657166 -0.0000102783 -0.0001152985 -0.0000035586 -0.0003551743 -0.0003220678 0.0004939787 0.0005282876 0.0009457035 -0.0001285305 0.0001638137 0.0000881391 -0.0000508336 0.0000258937 -0.0000024102 0.0000872948 0.0002546534 0.0000603914 -0.0000420228 0.0006613125 0.0005595689 0.0000109609 0.0002868688 -0.0001806336 0.0001688129 0.0000165872 0.0000502869 0.0001489805 0.0002875698 0.0000476275 0.0001569171 0.0000244730 0.0000697776 0.0000994284 0.0005994627 -0.0001618546 0.0002609171 -0.0000719113 0.0002654364 0.0004552933 -0.0001519007 0.0000573550 -0.0002617960 0.0001415392 0.0000042541 -0.0002140118 -0.0004245815 -0.0005510864 -0.0003613073 -0.0000834109 -0.0003594399 0.0010027390 ---Fragment 1 Intrafragment Coordinates--- - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,2) = 3.955142 2.092971 R(1,15) = 5.329256 2.820121 R(1,21) = 3.956935 2.093920 R(1,28) = 5.331050 2.821070 R(2,3) = 3.479718 1.841387 R(2,9) = 3.464326 1.833242 R(2,15) = 3.477693 1.840316 R(3,4) = 2.632348 1.392979 R(3,8) = 2.635224 1.394500 R(4,5) = 2.611902 1.382159 R(4,40) = 2.046342 1.082877 R(5,6) = 2.615447 1.384035 R(5,41) = 2.046266 1.082837 R(6,7) = 2.617259 1.384994 R(6,42) = 2.045341 1.082348 R(7,8) = 2.608671 1.380449 R(7,43) = 2.045642 1.082507 R(8,44) = 2.042591 1.080893 R(9,10) = 2.620249 1.386576 R(9,14) = 2.639866 1.396957 R(10,11) = 2.627320 1.390318 R(10,45) = 2.047628 1.083558 R(11,12) = 2.612759 1.382613 R(11,46) = 2.045958 1.082674 R(12,13) = 2.626390 1.389826 R(12,47) = 2.046265 1.082837 R(13,14) = 2.615849 1.384248 R(13,48) = 2.045930 1.082660 R(14,49) = 2.047936 1.083721 R(15,16) = 2.643654 1.398962 R(15,20) = 2.635258 1.394518 R(16,17) = 2.618695 1.385754 R(16,50) = 2.042044 1.080603 R(17,18) = 2.616639 1.384666 R(17,51) = 2.044806 1.082065 R(18,19) = 2.619680 1.386275 R(18,52) = 2.046033 1.082714 R(19,20) = 2.615132 1.383868 R(19,53) = 2.045921 1.082655 R(20,54) = 2.045315 1.082334 R(21,22) = 3.480191 1.841638 R(21,28) = 3.474718 1.838742 R(21,34) = 3.464209 1.833181 R(22,23) = 2.632080 1.392837 R(22,27) = 2.635056 1.394411 R(23,24) = 2.612515 1.382483 R(23,55) = 2.046322 1.082867 R(24,25) = 2.615403 1.384012 R(24,56) = 2.046272 1.082840 R(25,26) = 2.617531 1.385138 R(25,57) = 2.045346 1.082350 R(26,27) = 2.608678 1.380453 R(26,58) = 2.045640 1.082506 R(27,59) = 2.042635 1.080916 R(28,29) = 2.643733 1.399003 R(28,33) = 2.634982 1.394372 R(29,30) = 2.618505 1.385653 R(29,60) = 2.041963 1.080560 R(30,31) = 2.616302 1.384487 R(30,61) = 2.044800 1.082061 R(31,32) = 2.619619 1.386243 R(31,62) = 2.046057 1.082727 R(32,33) = 2.614966 1.383781 R(32,63) = 2.045906 1.082647 R(33,64) = 2.045354 1.082354 R(34,35) = 2.620256 1.386580 R(34,39) = 2.639786 1.396915 R(35,36) = 2.627198 1.390253 R(35,65) = 2.047683 1.083587 R(36,37) = 2.612988 1.382734 R(36,66) = 2.045936 1.082663 R(37,38) = 2.626292 1.389774 R(37,67) = 2.046259 1.082834 R(38,39) = 2.615827 1.384236 R(38,68) = 2.045933 1.082661 R(39,69) = 2.047963 1.083736 B(1,2,3) = 1.688818 96.762171 B(1,2,9) = 2.551339 146.180950 B(1,2,15) = 1.594917 91.381996 B(1,15,2) = 0.835960 47.896988 B(1,15,16) = 1.494666 85.638037 B(1,15,20) = 2.447181 140.213151 B(1,21,22) = 1.690749 96.872800 B(1,21,28) = 1.595858 91.435942 B(1,21,34) = 2.548387 146.011810 B(1,28,21) = 0.836064 47.902922 B(1,28,29) = 1.491344 85.447744 B(1,28,33) = 2.447986 140.259257 B(2,1,15) = 0.710716 40.721017 L(2,1,21) = 3.035581 173.925971 l(2,1,21) = 3.141593 180.000000 B(2,1,28) = 2.368703 135.716694 B(2,3,4) = 2.063771 118.245345 B(2,3,8) = 2.115423 121.204833 B(2,9,10) = 2.158911 123.696502 B(2,9,14) = 2.052980 117.627116 B(2,15,16) = 2.085258 119.476469 B(2,15,20) = 2.133173 122.221799 B(3,2,9) = 1.839302 105.384255 B(3,2,15) = 1.863769 106.786121 B(3,4,5) = 2.109253 120.851317 B(3,4,40) = 2.093380 119.941812 B(3,8,7) = 2.112085 121.013576 B(3,8,44) = 2.097742 120.191759 B(4,3,8) = 2.062530 118.174261 B(4,5,6) = 2.098708 120.247105 B(4,5,41) = 2.090354 119.768460 B(5,4,40) = 2.079716 119.158944 B(5,6,7) = 2.087183 119.586800 B(5,6,42) = 2.097946 120.203466 B(6,5,41) = 2.094110 119.983644 B(6,7,8) = 2.096049 120.094758 B(6,7,43) = 2.095837 120.082602 B(7,6,42) = 2.097974 120.205051 B(7,8,44) = 2.073198 118.785468 B(8,7,43) = 2.091026 119.806979 B(9,2,15) = 1.847873 105.875306 B(9,10,11) = 2.105944 120.661683 B(9,10,45) = 2.097959 120.204193 B(9,14,13) = 2.109019 120.837888 B(9,14,49) = 2.080543 119.206307 B(10,9,14) = 2.071278 118.675467 B(10,11,12) = 2.097247 120.163412 B(10,11,46) = 2.090155 119.757074 B(11,10,45) = 2.079271 119.133427 B(11,12,13) = 2.091008 119.805960 B(11,12,47) = 2.096752 120.135042 B(12,11,46) = 2.095781 120.079382 B(12,13,14) = 2.091812 119.852010 B(12,13,48) = 2.092068 119.866682 B(13,12,47) = 2.095423 120.058909 B(13,14,49) = 2.093620 119.955613 B(14,13,48) = 2.099295 120.280735 B(15,1,21) = 2.364110 135.453535 B(15,1,28) = 2.286108 130.984331 B(15,16,17) = 2.109844 120.885174 B(15,16,50) = 2.088013 119.634312 B(15,20,19) = 2.109467 120.863548 B(15,20,54) = 2.098406 120.229783 B(16,15,20) = 2.064268 118.273836 B(16,17,18) = 2.092765 119.906604 B(16,17,51) = 2.091584 119.838961 B(17,16,50) = 2.084953 119.458996 B(17,18,19) = 2.093506 119.949062 B(17,18,52) = 2.096225 120.104850 B(18,17,51) = 2.098805 120.252672 B(18,19,20) = 2.095938 120.088375 B(18,19,53) = 2.094202 119.988912 B(19,18,52) = 2.093378 119.941743 B(19,20,54) = 2.075313 118.906658 B(20,19,53) = 2.093041 119.922411 B(21,1,28) = 0.709671 40.661137 B(21,22,23) = 2.064637 118.294995 B(21,22,27) = 2.115618 121.215964 B(21,28,29) = 2.083474 119.374263 B(21,28,33) = 2.135169 122.336177 B(21,34,35) = 2.159224 123.714412 B(21,34,39) = 2.053504 117.657087 B(22,21,28) = 1.864285 106.815677 B(22,21,34) = 1.837526 105.282464 B(22,23,24) = 2.109339 120.856219 B(22,23,55) = 2.092704 119.903127 B(22,27,26) = 2.112594 121.042747 B(22,27,59) = 2.097009 120.149760 B(23,22,27) = 2.062091 118.149094 B(23,24,25) = 2.099059 120.267212 B(23,24,56) = 2.090354 119.768481 B(24,23,55) = 2.080308 119.192887 B(24,25,26) = 2.086584 119.552454 B(24,25,57) = 2.098519 120.236273 B(25,24,56) = 2.093758 119.963481 B(25,26,27) = 2.096156 120.100895 B(25,26,58) = 2.095358 120.055192 B(26,25,57) = 2.098001 120.206627 B(26,27,59) = 2.073411 118.797720 B(27,26,58) = 2.091398 119.828253 B(28,21,34) = 1.850217 106.009598 B(28,29,30) = 2.110129 120.901508 B(28,29,60) = 2.087627 119.612218 B(28,33,32) = 2.109429 120.861367 B(28,33,64) = 2.098071 120.210633 B(29,28,33) = 2.064157 118.267477 B(29,30,31) = 2.092402 119.885818 B(29,30,61) = 2.091925 119.858464 B(30,29,60) = 2.085040 119.463973 B(30,31,32) = 2.093775 119.964458 B(30,31,62) = 2.095927 120.087783 B(31,30,61) = 2.098829 120.254026 B(31,32,33) = 2.095905 120.086484 B(31,32,63) = 2.094094 119.982742 B(32,31,62) = 2.093405 119.943275 B(32,33,64) = 2.075685 118.927975 B(33,32,63) = 2.093181 119.930460 B(34,35,36) = 2.106001 120.664946 B(34,35,65) = 2.097204 120.160913 B(34,39,38) = 2.109820 120.883785 B(34,39,69) = 2.079561 119.150074 B(35,34,39) = 2.070456 118.628370 B(35,36,37) = 2.098019 120.207647 B(35,36,66) = 2.090401 119.771166 B(36,35,65) = 2.079968 119.173387 B(36,37,38) = 2.090120 119.755067 B(36,37,67) = 2.097554 120.181016 B(37,36,66) = 2.094763 120.021058 B(37,38,39) = 2.091884 119.856123 B(37,38,68) = 2.091234 119.818880 B(38,37,67) = 2.095509 120.063834 B(38,39,69) = 2.093801 119.965939 B(39,38,68) = 2.100058 120.324448 D(1,2,3,4) = -1.791730 -102.658539 D(1,2,3,8) = 1.038920 59.525744 D(1,2,9,10) = 2.866214 164.221974 D(1,2,9,14) = -0.269214 -15.424847 D(1,2,15,16) = 0.891131 51.058069 D(1,2,15,20) = -2.284584 -130.897005 D(1,15,2,3) = 1.701470 97.487053 D(1,15,2,9) = -2.627736 -150.558209 D(1,15,16,17) = -2.525429 -144.696440 D(1,15,16,50) = 0.645773 37.000059 D(1,15,20,19) = 2.074576 118.864427 D(1,15,20,54) = -1.066354 -61.097569 D(1,21,22,23) = -1.793704 -102.771662 D(1,21,22,27) = 1.039148 59.538773 D(1,21,28,29) = 0.887577 50.854411 D(1,21,28,33) = -2.284380 -130.885359 D(1,21,34,35) = 2.869328 164.400362 D(1,21,34,39) = -0.269934 -15.466073 D(1,28,21,22) = 1.703814 97.621362 D(1,28,21,34) = -2.626145 -150.467015 D(1,28,29,30) = -2.524146 -144.622886 D(1,28,29,60) = 0.647589 37.104110 D(1,28,33,32) = 2.068864 118.537149 D(1,28,33,64) = -1.071726 -61.405370 D(2,1,15,16) = -2.395094 -137.228801 D(2,1,15,20) = 1.608700 92.171711 D(2,1,28,21) = -3.015421 -172.770910 D(2,1,28,29) = 0.871175 49.914668 D(2,1,28,33) = -1.403731 -80.427863 D(2,3,4,5) = 2.855426 163.603880 D(2,3,4,40) = -0.241853 -13.857128 D(2,3,8,7) = -2.866664 -164.247759 D(2,3,8,44) = 0.255439 14.635581 D(2,9,10,11) = -3.124368 -179.013081 D(2,9,10,45) = 0.011879 0.680633 D(2,9,14,13) = 3.126754 179.149814 D(2,9,14,49) = -0.012052 -0.690554 D(2,15,1,21) = -3.019872 -173.025946 D(2,15,1,28) = -2.031242 -116.381615 D(2,15,16,17) = 3.140567 179.941209 D(2,15,16,50) = 0.028583 1.637709 D(2,15,20,19) = -3.140319 -179.927041 D(2,15,20,54) = 0.001937 0.110963 D(3,2,1,15) = -1.868963 -107.083689 D(3,2,1,28) = -0.046835 -2.683464 D(3,2,9,10) = 0.613683 35.161422 D(3,2,9,14) = -2.521746 -144.485399 D(3,2,15,16) = 2.592601 148.545123 D(3,2,15,20) = -0.583114 -33.409952 D(3,4,5,6) = 0.009111 0.522012 D(3,4,5,41) = -3.126837 -179.154567 D(3,8,7,6) = 0.031985 1.832610 D(3,8,7,43) = -3.134708 -179.605559 D(4,3,2,9) = 0.899609 51.543783 D(4,3,2,15) = 2.859485 163.836444 D(4,3,8,7) = -0.035801 -2.051228 D(4,3,8,44) = 3.086303 176.832113 D(4,5,6,7) = -0.013500 -0.773520 D(4,5,6,42) = -3.141382 -179.987928 D(5,4,3,8) = 0.015241 0.873267 D(5,6,7,8) = -0.006846 -0.392227 D(5,6,7,43) = -3.123268 -178.950066 D(6,5,4,40) = 3.106732 178.002625 D(6,7,8,44) = -3.090387 -177.066126 D(7,6,5,41) = 3.122435 178.902361 D(8,3,2,9) = -2.552927 -146.271935 D(8,3,2,15) = -0.593050 -33.979274 D(8,3,4,40) = -3.082038 -176.587741 D(8,7,6,42) = 3.121036 178.822169 D(9,2,1,15) = 2.126612 121.845868 D(9,2,1,28) = -2.334446 -133.753906 D(9,2,15,16) = -1.736605 -99.500140 D(9,2,15,20) = 1.370865 78.544785 D(9,10,11,12) = -0.004079 -0.233694 D(9,10,11,46) = 3.135209 179.634257 D(9,14,13,12) = 0.000023 0.001336 D(9,14,13,48) = -3.136754 -179.722775 D(10,9,2,15) = -1.357377 -77.771952 D(10,9,14,13) = -0.008993 -0.515268 D(10,9,14,49) = 3.135386 179.644363 D(10,11,12,13) = -0.005085 -0.291325 D(10,11,12,47) = 3.134609 179.599870 D(11,10,9,14) = 0.011000 0.630265 D(11,12,13,14) = 0.007072 0.405184 D(11,12,13,48) = -3.139316 -179.869553 D(12,11,10,45) = -3.140382 -179.930652 D(12,13,14,49) = 3.138809 179.840516 D(13,12,11,46) = 3.138820 179.841152 D(14,9,2,15) = 1.790380 102.581227 D(14,9,10,45) = -3.135938 -179.676021 D(14,13,12,47) = -3.132623 -179.486095 D(15,1,21,22) = -0.044084 -2.525825 D(15,1,21,28) = 1.825645 104.601761 D(15,1,21,34) = -2.327325 -133.345893 D(15,1,28,21) = -2.023551 -115.940950 D(15,1,28,29) = 1.863045 106.744628 D(15,1,28,33) = -0.411861 -23.597903 D(15,2,1,28) = 1.822128 104.400225 D(15,16,17,18) = -0.007105 -0.407097 D(15,16,17,51) = -3.140290 -179.925358 D(15,20,19,18) = 0.008572 0.491122 D(15,20,19,53) = -3.136509 -179.708717 D(16,15,1,21) = 0.868218 49.745252 D(16,15,1,28) = 1.856849 106.389584 D(16,15,20,19) = -0.032456 -1.859606 D(16,15,20,54) = 3.109800 178.178398 D(16,17,18,19) = -0.017582 -1.007361 D(16,17,18,52) = 3.137253 179.751340 D(17,16,15,20) = 0.031751 1.819217 D(17,18,19,20) = 0.016908 0.968759 D(17,18,19,53) = -3.121194 -178.831269 D(18,17,16,50) = 3.104929 177.899344 D(18,19,20,54) = -3.133676 -179.546388 D(19,18,17,51) = 3.115568 178.508884 D(20,15,1,21) = -1.411173 -80.854235 D(20,15,1,28) = -0.422543 -24.209903 D(20,15,16,50) = -3.080232 -176.484283 D(20,19,18,52) = -3.137905 -179.788695 D(21,1,28,29) = -2.396589 -137.314422 D(21,1,28,33) = 1.611690 92.343047 D(21,22,23,24) = 2.857395 163.716700 D(21,22,23,55) = -0.239972 -13.749381 D(21,22,27,26) = -2.868613 -164.359434 D(21,22,27,59) = 0.252891 14.489598 D(21,28,29,30) = -3.139543 -179.882542 D(21,28,29,60) = 0.032192 1.844454 D(21,28,33,32) = 3.139410 179.874958 D(21,28,33,64) = -0.001179 -0.067561 D(21,34,35,36) = -3.127374 -179.185311 D(21,34,35,65) = 0.008660 0.496167 D(21,34,39,38) = 3.129498 179.307022 D(21,34,39,69) = -0.009243 -0.529560 D(22,21,1,28) = -1.869729 -107.127586 D(22,21,28,29) = 2.591391 148.475773 D(22,21,28,33) = -0.580566 -33.263998 D(22,21,34,35) = 0.620598 35.557641 D(22,21,34,39) = -2.518664 -144.308794 D(22,23,24,25) = 0.009045 0.518229 D(22,23,24,56) = -3.126779 -179.151234 D(22,27,26,25) = 0.031642 1.812953 D(22,27,26,58) = -3.135059 -179.625630 D(23,22,21,28) = 2.855849 163.628093 D(23,22,21,34) = 0.893896 51.216482 D(23,22,27,26) = -0.035326 -2.024044 D(23,22,27,59) = 3.086178 176.824989 D(23,24,25,26) = -0.013300 -0.762020 D(23,24,25,57) = -3.141237 -179.979594 D(24,23,22,27) = 0.014972 0.857811 D(24,25,26,27) = -0.006835 -0.391643 D(24,25,26,58) = -3.123263 -178.949773 D(25,24,23,55) = 3.106722 178.002064 D(25,26,27,59) = -3.090129 -177.051331 D(26,25,24,56) = 3.122513 178.906795 D(27,22,21,28) = -0.594485 -34.061472 D(27,22,21,34) = -2.556438 -146.473083 D(27,22,23,55) = -3.082396 -176.608269 D(27,26,25,57) = 3.121105 178.826167 D(28,1,21,34) = 2.130215 122.052346 D(28,21,34,35) = -1.351264 -77.421707 D(28,21,34,39) = 1.792660 102.711858 D(28,29,30,31) = -0.006494 -0.372078 D(28,29,30,61) = -3.139851 -179.900190 D(28,33,32,31) = 0.008653 0.495772 D(28,33,32,63) = -3.136502 -179.708300 D(29,28,21,34) = -1.738568 -99.612604 D(29,28,33,32) = -0.032226 -1.846412 D(29,28,33,64) = 3.110370 178.211069 D(29,30,31,32) = -0.017878 -1.024340 D(29,30,31,62) = 3.137166 179.746385 D(30,29,28,33) = 0.031179 1.786448 D(30,31,32,33) = 0.016864 0.966225 D(30,31,32,63) = -3.121165 -178.829596 D(31,30,29,60) = 3.105001 177.903457 D(31,32,33,64) = -3.133930 -179.560983 D(32,31,30,61) = 3.115446 178.501883 D(33,28,21,34) = 1.372660 78.647625 D(33,28,29,60) = -3.080271 -176.486556 D(33,32,31,62) = -3.138161 -179.803378 D(34,35,36,37) = -0.004475 -0.256385 D(34,35,36,66) = 3.134839 179.613024 D(34,39,38,37) = 0.000459 0.026273 D(34,39,38,68) = -3.136419 -179.703592 D(35,34,39,38) = -0.009886 -0.566402 D(35,34,39,69) = 3.134559 179.597016 D(35,36,37,38) = -0.005164 -0.295882 D(35,36,37,67) = 3.134595 179.599074 D(36,35,34,39) = 0.011867 0.679907 D(36,37,38,39) = 0.007129 0.408467 D(36,37,38,68) = -3.139154 -179.860291 D(37,36,35,65) = -3.140562 -179.940974 D(37,38,39,69) = 3.139176 179.861530 D(38,37,36,66) = 3.138714 179.835038 D(39,34,35,65) = -3.135285 -179.638615 D(39,38,37,67) = -3.132632 -179.486614 D(40,4,5,41) = -0.029216 -1.673954 D(41,5,6,42) = -0.005446 -0.312048 D(42,6,7,43) = 0.004613 0.264330 D(43,7,8,44) = 0.026105 1.495705 D(45,10,11,46) = -0.001094 -0.062700 D(46,11,12,47) = -0.004671 -0.267654 D(47,12,13,48) = 0.004174 0.239169 D(48,13,14,49) = 0.002032 0.116404 D(50,16,17,51) = -0.028255 -1.618917 D(51,17,18,52) = -0.012783 -0.732415 D(52,18,19,53) = 0.007178 0.411277 D(53,19,20,54) = 0.004429 0.253774 D(55,23,24,56) = -0.029102 -1.667398 D(56,24,25,57) = -0.005424 -0.310779 D(57,25,26,58) = 0.004678 0.268036 D(58,26,27,59) = 0.026356 1.510086 D(60,29,30,61) = -0.028356 -1.624655 D(61,30,31,62) = -0.012695 -0.727392 D(62,31,32,63) = 0.006995 0.400801 D(63,32,33,64) = 0.004101 0.234945 D(65,35,36,66) = -0.001249 -0.071566 D(66,36,37,67) = -0.004712 -0.270006 D(67,37,38,68) = 0.004270 0.244628 D(68,38,39,69) = 0.002298 0.131664 R(1,5) = 8.999996 4.762593 R(1,6) = 9.494429 5.024235 R(1,7) = 8.330090 4.408094 R(1,18) = 9.668785 5.116501 R(1,24) = 9.012883 4.769412 R(1,25) = 9.508286 5.031568 R(1,26) = 8.341066 4.413902 R(1,31) = 9.661944 5.112881 R(3,29) = 7.218256 3.819737 R(4,10) = 6.500468 3.439900 R(5,30) = 7.115399 3.765307 R(6,30) = 6.428284 3.401702 R(7,29) = 7.119638 3.767550 R(7,30) = 6.592393 3.488544 R(7,31) = 7.115912 3.765579 R(8,20) = 6.113521 3.235136 R(8,29) = 6.958040 3.682036 R(16,22) = 7.211072 3.815935 R(16,26) = 7.119380 3.767414 R(16,27) = 6.954187 3.679997 R(17,24) = 7.114318 3.764735 R(17,25) = 6.430060 3.402641 R(17,26) = 6.593305 3.489027 R(18,26) = 7.117308 3.766317 R(23,35) = 6.496076 3.437575 R(27,33) = 6.116423 3.236672 Current energy : -6926.8903767516 Energy change for the previous step: Projected : -0.0243889265 Actual : -0.0294582315 Energy ratio indicates good step: Trust radius increased to 1.000e+00. Performing BFGS update. Previous computed or guess Hessian on step 1. Steps to be used in Hessian update: 1 Taking RFO optimization step. Going to follow RFO solution 1. Using RFO vector 1. Norm of target step-size 0.72087 Projected energy change by RFO approximation: -0.0222670010 Back-transformation to cartesian coordinates... Successfully converged to displaced geometry. --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- --------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ 1 R(1,2) = 2.092971 0.124962 0.075277 2.168248 2 R(1,15) = 2.820121 0.096488 0.105228 2.925349 3 R(1,21) = 2.093920 0.124659 0.075285 2.169205 4 R(1,28) = 2.821070 0.097026 0.106632 2.927703 5 R(2,3) = 1.841387 -0.019876 -0.008630 1.832757 6 R(2,9) = 1.833242 0.000095 0.001921 1.835163 7 R(2,15) = 1.840316 -0.034375 -0.020724 1.819591 8 R(3,4) = 1.392979 -0.011094 -0.002034 1.390945 9 R(3,8) = 1.394500 -0.001141 -0.001744 1.392757 10 R(4,5) = 1.382159 0.015819 0.003014 1.385173 11 R(4,40) = 1.082877 -0.000588 -0.000084 1.082793 12 R(5,6) = 1.384035 -0.005821 -0.001185 1.382851 13 R(5,41) = 1.082837 -0.000613 -0.000114 1.082723 14 R(6,7) = 1.384994 0.007484 0.002184 1.387178 15 R(6,42) = 1.082348 -0.000074 -0.000043 1.082304 16 R(7,8) = 1.380449 0.003620 -0.001116 1.379334 17 R(7,43) = 1.082507 -0.000672 -0.000193 1.082314 18 R(8,44) = 1.080893 -0.000558 -0.000178 1.080715 19 R(9,10) = 1.386576 0.017782 0.004161 1.390737 20 R(9,14) = 1.396957 -0.025111 -0.005250 1.391707 21 R(10,11) = 1.390318 -0.015583 -0.003622 1.386696 22 R(10,45) = 1.083558 -0.000422 -0.000051 1.083507 23 R(11,12) = 1.382613 0.012255 0.002765 1.385378 24 R(11,46) = 1.082674 -0.000226 -0.000087 1.082588 25 R(12,13) = 1.389826 -0.008200 -0.002252 1.387573 26 R(12,47) = 1.082837 -0.000178 -0.000059 1.082778 27 R(13,14) = 1.384248 -0.003646 0.000684 1.384932 28 R(13,48) = 1.082660 -0.000229 -0.000061 1.082599 29 R(14,49) = 1.083721 0.002724 0.000768 1.084489 30 R(15,16) = 1.398962 -0.003163 -0.002849 1.396112 31 R(15,20) = 1.394518 -0.000333 0.000210 1.394729 32 R(16,17) = 1.385754 -0.007771 -0.002189 1.383565 33 R(16,50) = 1.080603 0.001499 0.000530 1.081133 34 R(17,18) = 1.384666 0.007673 0.000355 1.385020 35 R(17,51) = 1.082065 -0.000625 -0.000157 1.081908 36 R(18,19) = 1.386275 -0.002540 -0.001633 1.384642 37 R(18,52) = 1.082714 -0.000141 -0.000078 1.082636 38 R(19,20) = 1.383868 0.007970 0.000815 1.384683 39 R(19,53) = 1.082655 -0.000012 -0.000045 1.082610 40 R(20,54) = 1.082334 -0.001923 -0.000570 1.081764 41 R(21,22) = 1.841638 -0.019937 -0.008636 1.833002 42 R(21,28) = 1.838742 -0.031406 -0.019850 1.818892 43 R(21,34) = 1.833181 0.000554 0.001841 1.835022 44 R(22,23) = 1.392837 -0.010007 -0.001711 1.391126 45 R(22,27) = 1.394411 0.000038 -0.001581 1.392831 46 R(23,24) = 1.382483 0.013508 0.002756 1.385240 47 R(23,55) = 1.082867 -0.000544 -0.000072 1.082795 48 R(24,25) = 1.384012 -0.005795 -0.001149 1.382863 49 R(24,56) = 1.082840 -0.000538 -0.000092 1.082749 50 R(25,26) = 1.385138 0.007451 0.002245 1.387382 51 R(25,57) = 1.082350 -0.000195 -0.000074 1.082276 52 R(26,27) = 1.380453 0.003269 -0.001175 1.379277 53 R(26,58) = 1.082506 -0.000617 -0.000178 1.082328 54 R(27,59) = 1.080916 -0.000456 -0.000150 1.080766 55 R(28,29) = 1.399003 -0.002880 -0.002867 1.396136 56 R(28,33) = 1.394372 0.000439 0.000278 1.394650 57 R(29,30) = 1.385653 -0.007484 -0.002253 1.383400 58 R(29,60) = 1.080560 0.001724 0.000590 1.081150 59 R(30,31) = 1.384487 0.008820 0.000497 1.384985 60 R(30,61) = 1.082061 -0.000693 -0.000177 1.081884 61 R(31,32) = 1.386243 -0.002453 -0.001627 1.384616 62 R(31,62) = 1.082727 -0.000169 -0.000086 1.082641 63 R(32,33) = 1.383781 0.008368 0.000801 1.384582 64 R(32,63) = 1.082647 0.000009 -0.000039 1.082608 65 R(33,64) = 1.082354 -0.001888 -0.000557 1.081798 66 R(34,35) = 1.386580 0.018936 0.004347 1.390927 67 R(34,39) = 1.396915 -0.024970 -0.005229 1.391686 68 R(35,36) = 1.390253 -0.016169 -0.003734 1.386519 69 R(35,65) = 1.083587 -0.000604 -0.000098 1.083490 70 R(36,37) = 1.382734 0.011587 0.002654 1.385387 71 R(36,66) = 1.082663 0.000019 -0.000019 1.082644 72 R(37,38) = 1.389774 -0.007215 -0.002039 1.387735 73 R(37,67) = 1.082834 -0.000324 -0.000103 1.082731 74 R(38,39) = 1.384236 -0.004011 0.000557 1.384793 75 R(38,68) = 1.082661 -0.000221 -0.000059 1.082603 76 R(39,69) = 1.083736 0.002801 0.000792 1.084528 77 B(1,2,3) = 96.762171 -0.000045 0.489028 97.251199 78 B(1,2,9) = 146.180950 -0.000101 -1.380190 144.800760 79 B(1,2,15) = 91.381996 0.000089 2.581844 93.963840 80 B(1,15,2) = 47.896988 0.000135 -0.214967 47.682021 81 B(1,15,16) = 85.638037 -0.000257 -1.471318 84.166719 82 B(1,15,20) = 140.213151 0.000076 0.850223 141.063374 83 B(1,21,22) = 96.872800 -0.000045 0.429412 97.302212 84 B(1,21,28) = 91.435942 0.000084 2.616245 94.052186 85 B(1,21,34) = 146.011810 -0.000097 -1.329785 144.682025 86 B(1,28,21) = 47.902922 0.000134 -0.250530 47.652391 87 B(1,28,29) = 85.447744 -0.000256 -1.388706 84.059038 88 B(1,28,33) = 140.259257 0.000072 0.808069 141.067326 89 B(2,1,15) = 40.721017 -0.000224 -2.366878 38.354139 90 L(2,1,21) = 173.925971 -0.000580 -7.657967 166.268004 91 l(2,1,21) = 180.000000 -0.000003 0.000000 180.000000 92 B(2,1,28) = 135.716694 -0.000149 -2.764894 132.951799 93 B(2,3,4) = 118.245345 0.000064 0.503620 118.748964 94 B(2,3,8) = 121.204833 -0.000077 -0.491720 120.713113 95 B(2,9,10) = 123.696502 -0.000242 -1.377619 122.318884 96 B(2,9,14) = 117.627116 0.000231 1.392112 119.019229 97 B(2,15,16) = 119.476469 0.000024 0.503907 119.980376 98 B(2,15,20) = 122.221799 -0.000148 -0.648615 121.573184 99 B(3,2,9) = 105.384255 0.000058 -0.386771 104.997484 100 B(3,2,15) = 106.786121 0.000151 1.154644 107.940765 101 B(3,4,5) = 120.851317 -0.000018 -0.081719 120.769598 102 B(3,4,40) = 119.941812 0.000008 0.127172 120.068984 103 B(3,8,7) = 121.013576 -0.000006 -0.235624 120.777952 104 B(3,8,44) = 120.191759 -0.000022 -0.040480 120.151279 105 B(4,3,8) = 118.174261 0.000036 0.316614 118.490874 106 B(4,5,6) = 120.247105 0.000011 -0.101649 120.145456 107 B(4,5,41) = 119.768460 -0.000006 0.000370 119.768830 108 B(5,4,40) = 119.158944 0.000012 -0.026402 119.132543 109 B(5,6,7) = 119.586800 -0.000024 -0.045525 119.541275 110 B(5,6,42) = 120.203466 0.000008 -0.033509 120.169957 111 B(6,5,41) = 119.983644 -0.000005 0.101076 120.084720 112 B(6,7,8) = 120.094758 -0.000000 0.167498 120.262256 113 B(6,7,43) = 120.082602 0.000006 0.000539 120.083142 114 B(7,6,42) = 120.205051 0.000015 0.082139 120.287190 115 B(7,8,44) = 118.785468 0.000029 0.275753 119.061220 116 B(8,7,43) = 119.806979 -0.000006 -0.161428 119.645552 117 B(9,2,15) = 105.875306 -0.000057 -1.468956 104.406350 118 B(9,10,11) = 120.661683 0.000005 0.165063 120.826746 119 B(9,10,45) = 120.204193 0.000012 0.073733 120.277926 120 B(9,14,13) = 120.837888 0.000003 -0.110843 120.727045 121 B(9,14,49) = 119.206307 0.000050 0.417860 119.624167 122 B(10,9,14) = 118.675467 0.000011 -0.015796 118.659671 123 B(10,11,12) = 120.163412 -0.000041 -0.200021 119.963391 124 B(10,11,46) = 119.757074 0.000005 -0.013878 119.743196 125 B(11,10,45) = 119.133427 -0.000016 -0.238485 118.894942 126 B(11,12,13) = 119.805960 -0.000021 -0.055393 119.750567 127 B(11,12,47) = 120.135042 0.000011 -0.031280 120.103762 128 B(12,11,46) = 120.079382 0.000036 0.214025 120.293407 129 B(12,13,14) = 119.852010 0.000043 0.219039 120.071049 130 B(12,13,48) = 119.866682 0.000027 0.284141 120.150822 131 B(13,12,47) = 120.058909 0.000010 0.086726 120.145635 132 B(13,14,49) = 119.955613 -0.000053 -0.306947 119.648666 133 B(14,13,48) = 120.280735 -0.000071 -0.502847 119.777887 134 B(15,1,21) = 135.453535 -0.000146 -2.652494 132.801041 135 B(15,1,28) = 130.984331 -0.000150 -2.599389 128.384942 136 B(15,16,17) = 120.885174 -0.000066 -0.044915 120.840259 137 B(15,16,50) = 119.634312 0.000039 0.090648 119.724960 138 B(15,20,19) = 120.863548 -0.000079 -0.120994 120.742554 139 B(15,20,54) = 120.229783 0.000031 -0.020178 120.209605 140 B(16,15,20) = 118.273836 0.000129 0.169169 118.443005 141 B(16,17,18) = 119.906604 0.000007 0.009522 119.916126 142 B(16,17,51) = 119.838961 -0.000010 -0.025322 119.813638 143 B(17,16,50) = 119.458996 0.000026 -0.035327 119.423670 144 B(17,18,19) = 119.949062 0.000042 0.077374 120.026436 145 B(17,18,52) = 120.104850 -0.000024 -0.079676 120.025174 146 B(18,17,51) = 120.252672 0.000003 0.013882 120.266555 147 B(18,19,20) = 120.088375 -0.000029 -0.083635 120.004740 148 B(18,19,53) = 119.988912 0.000021 0.092856 120.081768 149 B(19,18,52) = 119.941743 -0.000018 0.002362 119.944105 150 B(19,20,54) = 118.906658 0.000049 0.140629 119.047287 151 B(20,19,53) = 119.922411 0.000008 -0.009000 119.913412 152 B(21,1,28) = 40.661137 -0.000218 -2.365715 38.295422 153 B(21,22,23) = 118.294995 0.000062 0.451043 118.746038 154 B(21,22,27) = 121.215964 -0.000080 -0.466957 120.749008 155 B(21,28,29) = 119.374263 0.000023 0.507004 119.881267 156 B(21,28,33) = 122.336177 -0.000152 -0.646140 121.690037 157 B(21,34,35) = 123.714412 -0.000248 -1.386286 122.328126 158 B(21,34,39) = 117.657087 0.000220 1.392401 119.049489 159 B(22,21,28) = 106.815677 0.000151 1.116690 107.932366 160 B(22,21,34) = 105.282464 0.000059 -0.337356 104.945108 161 B(22,23,24) = 120.856219 -0.000018 -0.099470 120.756749 162 B(22,23,55) = 119.903127 0.000019 0.163943 120.067070 163 B(22,27,26) = 121.042747 -0.000016 -0.253115 120.789632 164 B(22,27,59) = 120.149760 -0.000011 -0.003367 120.146392 165 B(23,22,27) = 118.149094 0.000041 0.342188 118.491281 166 B(23,24,25) = 120.267212 0.000008 -0.111635 120.155577 167 B(23,24,56) = 119.768481 -0.000008 -0.023887 119.744594 168 B(24,23,55) = 119.192887 0.000001 -0.045175 119.147711 169 B(24,25,26) = 119.552454 -0.000014 -0.009951 119.542503 170 B(24,25,57) = 120.236273 0.000000 -0.043773 120.192499 171 B(25,24,56) = 119.963481 0.000001 0.135390 120.098871 172 B(25,26,27) = 120.100895 -0.000001 0.150933 120.251828 173 B(25,26,58) = 120.055192 0.000013 0.030907 120.086099 174 B(26,25,57) = 120.206627 0.000014 0.056775 120.263403 175 B(26,27,59) = 118.797720 0.000028 0.256615 119.054335 176 B(27,26,58) = 119.828253 -0.000012 -0.175101 119.653152 177 B(28,21,34) = 106.009598 -0.000059 -1.540578 104.469021 178 B(28,29,30) = 120.901508 -0.000072 -0.041518 120.859990 179 B(28,29,60) = 119.612218 0.000044 0.075775 119.687993 180 B(28,33,32) = 120.861367 -0.000079 -0.111977 120.749390 181 B(28,33,64) = 120.210633 0.000034 -0.028468 120.182164 182 B(29,28,33) = 118.267477 0.000133 0.155821 118.423298 183 B(29,30,31) = 119.885818 0.000010 0.024493 119.910310 184 B(29,30,61) = 119.858464 -0.000013 -0.015826 119.842639 185 B(30,29,60) = 119.463973 0.000027 -0.023623 119.440349 186 B(30,31,32) = 119.964458 0.000042 0.055097 120.019555 187 B(30,31,62) = 120.087783 -0.000021 -0.061749 120.026034 188 B(31,30,61) = 120.254026 0.000003 -0.010396 120.243630 189 B(31,32,33) = 120.086484 -0.000031 -0.075679 120.010805 190 B(31,32,63) = 119.982742 0.000024 0.069803 120.052545 191 B(32,31,62) = 119.943275 -0.000021 0.006703 119.949978 192 B(32,33,64) = 118.927975 0.000045 0.139855 119.067831 193 B(33,32,63) = 119.930460 0.000008 0.006110 119.936569 194 B(34,35,36) = 120.664946 0.000004 0.171216 120.836162 195 B(34,35,65) = 120.160913 0.000023 0.071659 120.232573 196 B(34,39,38) = 120.883785 -0.000014 -0.128017 120.755768 197 B(34,39,69) = 119.150074 0.000067 0.411701 119.561775 198 B(35,34,39) = 118.628370 0.000028 -0.009224 118.619146 199 B(35,36,37) = 120.207647 -0.000057 -0.210276 119.997371 200 B(35,36,66) = 119.771166 0.000005 -0.002417 119.768748 201 B(36,35,65) = 119.173387 -0.000027 -0.242538 118.930849 202 B(36,37,38) = 119.755067 -0.000001 -0.050573 119.704494 203 B(36,37,67) = 120.181016 -0.000005 -0.042014 120.139001 204 B(37,36,66) = 120.021058 0.000052 0.212818 120.233876 205 B(37,38,39) = 119.856123 0.000041 0.229258 120.085381 206 B(37,38,68) = 119.818880 0.000040 0.274545 120.093425 207 B(38,37,67) = 120.063834 0.000006 0.092637 120.156471 208 B(38,39,69) = 119.965939 -0.000052 -0.283617 119.682322 209 B(39,38,68) = 120.324448 -0.000081 -0.503481 119.820967 210 D(1,2,3,4) = -102.658539 0.000019 1.320732 -101.337807 211 D(1,2,3,8) = 59.525744 0.000040 2.623153 62.148897 212 D(1,2,9,10) = 164.221974 0.000003 0.116943 164.338917 213 D(1,2,9,14) = -15.424847 -0.000008 -0.785452 -16.210300 214 D(1,2,15,16) = 51.058069 -0.000081 -4.210961 46.847108 215 D(1,2,15,20) = -130.897005 -0.000047 -1.571062 -132.468067 216 D(1,15,2,3) = 97.487053 -0.000002 1.454351 98.941404 217 D(1,15,2,9) = -150.558209 0.000022 0.845873 -149.712336 218 D(1,15,16,17) = -144.696440 -0.000010 -0.004602 -144.701042 219 D(1,15,16,50) = 37.000059 -0.000002 -0.481531 36.518529 220 D(1,15,20,19) = 118.864427 -0.000029 -1.342900 117.521526 221 D(1,15,20,54) = -61.097569 -0.000031 -1.107585 -62.205155 222 D(1,21,22,23) = -102.771662 0.000019 1.316713 -101.454950 223 D(1,21,22,27) = 59.538773 0.000039 2.624903 62.163676 224 D(1,21,28,29) = 50.854411 -0.000081 -4.107972 46.746439 225 D(1,21,28,33) = -130.885359 -0.000046 -1.509572 -132.394931 226 D(1,21,34,35) = 164.400362 0.000004 0.083404 164.483766 227 D(1,21,34,39) = -15.466073 -0.000006 -0.714287 -16.180360 228 D(1,28,21,22) = 97.621362 -0.000002 1.402927 99.024289 229 D(1,28,21,34) = -150.467015 0.000022 0.803304 -149.663712 230 D(1,28,29,30) = -144.622886 -0.000010 -0.009679 -144.632565 231 D(1,28,29,60) = 37.104110 -0.000002 -0.487193 36.616917 232 D(1,28,33,32) = 118.537149 -0.000028 -1.266738 117.270410 233 D(1,28,33,64) = -61.405370 -0.000030 -1.036421 -62.441791 234 D(2,1,15,16) = -137.228801 -0.000059 -3.335885 -140.564686 235 D(2,1,15,20) = 92.171711 -0.000039 -2.182857 89.988854 236 D(2,1,28,21) = -172.770910 0.000154 8.477852 -164.293058 237 D(2,1,28,29) = 49.914668 0.000096 5.205899 55.120567 238 D(2,1,28,33) = -80.427863 0.000114 6.297590 -74.130273 239 D(2,3,4,5) = 163.603880 0.000009 0.584266 164.188146 240 D(2,3,4,40) = -13.857128 0.000002 0.016727 -13.840400 241 D(2,3,8,7) = -164.247759 -0.000023 -0.460465 -164.708225 242 D(2,3,8,44) = 14.635581 -0.000007 -0.478456 14.157125 243 D(2,9,10,11) = -179.013081 -0.000015 -1.099849 -180.112930 244 D(2,9,10,45) = 0.680633 -0.000013 -1.022096 -0.341463 245 D(2,9,14,13) = 179.149814 0.000014 1.071873 180.221687 246 D(2,9,14,49) = -0.690554 0.000014 1.039738 0.349184 247 D(2,15,1,21) = -173.025946 0.000153 8.588514 -164.437432 248 D(2,15,1,28) = -116.381615 0.000045 2.817999 -113.563615 249 D(2,15,16,17) = 179.941209 0.000013 2.521651 182.462861 250 D(2,15,16,50) = 1.637709 0.000021 2.044723 3.682432 251 D(2,15,20,19) = -179.927041 -0.000014 -2.336826 -182.263867 252 D(2,15,20,54) = 0.110963 -0.000016 -2.101511 -1.990548 253 D(3,2,1,15) = -107.083689 -0.000037 -1.583965 -108.667654 254 D(3,2,1,28) = -2.683464 -0.000103 -4.990989 -7.674453 255 D(3,2,9,10) = 35.161422 0.000035 1.842133 37.003555 256 D(3,2,9,14) = -144.485399 0.000024 0.939737 -143.545661 257 D(3,2,15,16) = 148.545123 -0.000083 -2.756610 145.788512 258 D(3,2,15,20) = -33.409952 -0.000049 -0.116711 -33.526663 259 D(3,4,5,6) = 0.522012 0.000009 -0.126070 0.395942 260 D(3,4,5,41) = -179.154567 -0.000001 -0.087333 -179.241900 261 D(3,8,7,6) = 1.832610 0.000006 -0.529317 1.303292 262 D(3,8,7,43) = -179.605559 0.000008 -0.184506 -179.790065 263 D(4,3,2,9) = 51.543783 -0.000009 -0.398302 51.145481 264 D(4,3,2,15) = 163.836444 -0.000004 -1.745708 162.090736 265 D(4,3,8,7) = -2.051228 -0.000002 0.871403 -1.179825 266 D(4,3,8,44) = 176.832113 0.000015 0.853412 177.685525 267 D(4,5,6,7) = -0.773520 -0.000004 0.484796 -0.288724 268 D(4,5,6,42) = -179.987928 -0.000007 0.154890 -179.833039 269 D(5,4,3,8) = 0.873267 -0.000006 -0.541731 0.331536 270 D(5,6,7,8) = -0.392227 -0.000004 -0.162060 -0.554287 271 D(5,6,7,43) = -178.950066 -0.000005 -0.506058 -179.456124 272 D(6,5,4,40) = 178.002625 0.000016 0.440091 178.442716 273 D(6,7,8,44) = -177.066126 -0.000009 -0.508134 -177.574260 274 D(7,6,5,41) = 178.902361 0.000006 0.445606 179.347967 275 D(8,3,2,9) = -146.271935 0.000011 0.904119 -145.367816 276 D(8,3,2,15) = -33.979274 0.000017 -0.443287 -34.422561 277 D(8,3,4,40) = -176.587741 -0.000013 -1.109269 -177.697010 278 D(8,7,6,42) = 178.822169 -0.000001 0.167314 178.989483 279 D(9,2,1,15) = 121.845868 -0.000012 0.219750 122.065618 280 D(9,2,1,28) = -133.753906 -0.000078 -3.187275 -136.941181 281 D(9,2,15,16) = -99.500140 -0.000059 -3.365088 -102.865228 282 D(9,2,15,20) = 78.544785 -0.000025 -0.725188 77.819597 283 D(9,10,11,12) = -0.233694 0.000000 0.017424 -0.216270 284 D(9,10,11,46) = 179.634257 0.000002 0.122017 179.756274 285 D(9,14,13,12) = 0.001336 -0.000002 -0.038843 -0.037506 286 D(9,14,13,48) = -179.722775 -0.000002 -0.136424 -179.859199 287 D(10,9,2,15) = -77.771952 -0.000004 1.318154 -76.453798 288 D(10,9,14,13) = -0.515268 0.000004 0.208018 -0.307250 289 D(10,9,14,49) = 179.644363 0.000004 0.175883 179.820246 290 D(10,11,12,13) = -0.291325 0.000003 0.155398 -0.135927 291 D(10,11,12,47) = 179.599870 0.000003 0.195322 179.795192 292 D(11,10,9,14) = 0.630265 -0.000004 -0.195873 0.434392 293 D(11,12,13,14) = 0.405184 -0.000002 -0.143537 0.261647 294 D(11,12,13,48) = -179.869553 -0.000001 -0.047778 -179.917330 295 D(12,11,10,45) = -179.930652 -0.000002 -0.060195 -179.990847 296 D(12,13,14,49) = 179.840516 -0.000001 -0.005549 179.834966 297 D(13,12,11,46) = 179.841152 0.000001 0.050530 179.891682 298 D(14,9,2,15) = 102.581227 -0.000015 0.415759 102.996986 299 D(14,9,10,45) = -179.676021 -0.000002 -0.118121 -179.794142 300 D(14,13,12,47) = -179.486095 -0.000002 -0.183347 -179.669442 301 D(15,1,21,22) = -2.525825 -0.000101 -5.034133 -7.559958 302 D(15,1,21,28) = 104.601761 -0.000064 -3.482614 101.119146 303 D(15,1,21,34) = -133.345893 -0.000079 -3.308752 -136.654646 304 D(15,1,28,21) = -115.940950 0.000043 2.643546 -113.297404 305 D(15,1,28,29) = 106.744628 -0.000016 -0.628407 106.116221 306 D(15,1,28,33) = -23.597903 0.000003 0.463284 -23.134618 307 D(15,2,1,28) = 104.400225 -0.000066 -3.407024 100.993201 308 D(15,16,17,18) = -0.407097 0.000006 -0.287988 -0.695084 309 D(15,16,17,51) = -179.925358 0.000008 -0.073734 -179.999092 310 D(15,20,19,18) = 0.491122 -0.000006 -0.212785 0.278336 311 D(15,20,19,53) = -179.708717 -0.000007 -0.116125 -179.824842 312 D(16,15,1,21) = 49.745252 0.000094 5.252629 54.997881 313 D(16,15,1,28) = 106.389584 -0.000014 -0.517886 105.871698 314 D(16,15,20,19) = -1.859606 0.000018 0.270365 -1.589241 315 D(16,15,20,54) = 178.178398 0.000017 0.505680 178.684078 316 D(16,17,18,19) = -1.007361 0.000007 0.350212 -0.657149 317 D(16,17,18,52) = 179.751340 0.000003 0.344968 180.096307 318 D(17,16,15,20) = 1.819217 -0.000018 -0.019903 1.799314 319 D(17,18,19,20) = 0.968759 -0.000007 -0.104462 0.864297 320 D(17,18,19,53) = -178.831269 -0.000007 -0.201081 -179.032350 321 D(18,17,16,50) = 177.899344 -0.000002 0.189634 178.088979 322 D(18,19,20,54) = -179.546388 -0.000005 -0.445459 -179.991847 323 D(19,18,17,51) = 178.508884 0.000005 0.134785 178.643670 324 D(20,15,1,21) = -80.854235 0.000113 6.405656 -74.448578 325 D(20,15,1,28) = -24.209903 0.000005 0.635142 -23.574761 326 D(20,15,16,50) = -176.484283 -0.000010 -0.496831 -176.981115 327 D(20,19,18,52) = -179.788695 -0.000003 -0.099850 -179.888544 328 D(21,1,28,29) = -137.314422 -0.000059 -3.271953 -140.586375 329 D(21,1,28,33) = 92.343047 -0.000040 -2.180262 90.162785 330 D(21,22,23,24) = 163.716700 0.000010 0.602476 164.319176 331 D(21,22,23,55) = -13.749381 0.000002 0.025861 -13.723520 332 D(21,22,27,26) = -164.359434 -0.000024 -0.472108 -164.831543 333 D(21,22,27,59) = 14.489598 -0.000007 -0.461342 14.028256 334 D(21,28,29,30) = -179.882542 0.000013 2.485051 -177.397490 335 D(21,28,29,60) = 1.844454 0.000021 2.007537 3.851991 336 D(21,28,33,32) = 179.874958 -0.000015 -2.311623 177.563335 337 D(21,28,33,64) = -0.067561 -0.000016 -2.081305 -2.148866 338 D(21,34,35,36) = -179.185311 -0.000013 -1.017051 -180.202362 339 D(21,34,35,65) = 0.496167 -0.000012 -0.935757 -0.439590 340 D(21,34,39,38) = 179.307022 0.000013 0.998328 180.305350 341 D(21,34,39,69) = -0.529560 0.000013 0.968968 0.439408 342 D(22,21,1,28) = -107.127586 -0.000037 -1.551518 -108.679104 343 D(22,21,28,29) = 148.475773 -0.000083 -2.705045 145.770728 344 D(22,21,28,33) = -33.263998 -0.000049 -0.106645 -33.370642 345 D(22,21,34,35) = 35.557641 0.000034 1.748134 37.305775 346 D(22,21,34,39) = -144.308794 0.000024 0.950443 -143.358351 347 D(22,23,24,25) = 0.518229 0.000009 -0.119900 0.398329 348 D(22,23,24,56) = -179.151234 -0.000002 -0.094785 -179.246018 349 D(22,27,26,25) = 1.812953 0.000007 -0.520159 1.292794 350 D(22,27,26,58) = -179.625630 0.000008 -0.167086 -179.792717 351 D(23,22,21,28) = 163.628093 -0.000003 -1.764497 161.863596 352 D(23,22,21,34) = 51.216482 -0.000008 -0.341886 50.874596 353 D(23,22,27,26) = -2.024044 -0.000002 0.851936 -1.172108 354 D(23,22,27,59) = 176.824989 0.000014 0.862702 177.687691 355 D(23,24,25,26) = -0.762020 -0.000004 0.468387 -0.293634 356 D(23,24,25,57) = -179.979594 -0.000007 0.144193 -179.835402 357 D(24,23,22,27) = 0.857811 -0.000006 -0.530110 0.327701 358 D(24,25,26,27) = -0.391643 -0.000003 -0.153666 -0.545308 359 D(24,25,26,58) = -178.949773 -0.000005 -0.505303 -179.455076 360 D(25,24,23,55) = 178.002064 0.000017 0.456733 178.458798 361 D(25,26,27,59) = -177.051331 -0.000010 -0.527955 -177.579286 362 D(26,25,24,56) = 178.906795 0.000006 0.442650 179.349446 363 D(27,22,21,28) = -34.061472 0.000017 -0.456306 -34.517779 364 D(27,22,21,34) = -146.473083 0.000012 0.966305 -145.506778 365 D(27,22,23,55) = -176.608269 -0.000013 -1.106726 -177.714995 366 D(27,26,25,57) = 178.826167 -0.000001 0.169962 178.996129 367 D(28,1,21,34) = 122.052346 -0.000015 0.173862 122.226208 368 D(28,21,34,35) = -77.421707 -0.000005 1.274947 -76.146760 369 D(28,21,34,39) = 102.711858 -0.000015 0.477257 103.189114 370 D(28,29,30,31) = -0.372078 0.000006 -0.277664 -0.649742 371 D(28,29,30,61) = -179.900190 0.000008 -0.078404 -179.978593 372 D(28,33,32,31) = 0.495772 -0.000006 -0.205603 0.290169 373 D(28,33,32,63) = -179.708300 -0.000007 -0.104859 -179.813159 374 D(29,28,21,34) = -99.612604 -0.000059 -3.304669 -102.917273 375 D(29,28,33,32) = -1.846412 0.000018 0.256275 -1.590138 376 D(29,28,33,64) = 178.211069 0.000017 0.486592 178.697661 377 D(29,30,31,32) = -1.024340 0.000007 0.332731 -0.691609 378 D(29,30,31,62) = 179.746385 0.000003 0.328269 180.074655 379 D(30,29,28,33) = 1.786448 -0.000018 -0.014690 1.771758 380 D(30,31,32,33) = 0.966225 -0.000007 -0.095798 0.870428 381 D(30,31,32,63) = -178.829596 -0.000007 -0.196527 -179.026123 382 D(31,30,29,60) = 177.903457 -0.000002 0.200379 178.103836 383 D(31,32,33,64) = -179.560983 -0.000005 -0.433480 -179.994464 384 D(32,31,30,61) = 178.501883 0.000005 0.132637 178.634520 385 D(33,28,21,34) = 78.647625 -0.000025 -0.706268 77.941357 386 D(33,28,29,60) = -176.486556 -0.000011 -0.492204 -176.978760 387 D(33,32,31,62) = -179.803378 -0.000003 -0.091871 -179.895249 388 D(34,35,36,37) = -0.256385 0.000000 0.029097 -0.227288 389 D(34,35,36,66) = 179.613024 0.000003 0.134672 179.747696 390 D(34,39,38,37) = 0.026273 -0.000002 -0.048736 -0.022463 391 D(34,39,38,68) = -179.703592 -0.000002 -0.145593 -179.849185 392 D(35,34,39,38) = -0.566402 0.000005 0.232461 -0.333941 393 D(35,34,39,69) = 179.597016 0.000004 0.203101 179.800117 394 D(35,36,37,38) = -0.295882 0.000003 0.158726 -0.137156 395 D(35,36,37,67) = 179.599074 0.000003 0.197293 179.796367 396 D(36,35,34,39) = 0.679907 -0.000004 -0.220884 0.459023 397 D(36,37,38,39) = 0.408467 -0.000002 -0.147608 0.260859 398 D(36,37,38,68) = -179.860291 -0.000001 -0.052604 -179.912895 399 D(37,36,35,65) = -179.940974 -0.000001 -0.052125 -179.993099 400 D(37,38,39,69) = 179.861530 -0.000001 -0.018211 179.843318 401 D(38,37,36,66) = 179.835038 0.000001 0.052940 179.887978 402 D(39,34,35,65) = -179.638615 -0.000002 -0.139590 -179.778205 403 D(39,38,37,67) = -179.486614 -0.000002 -0.186039 -179.672653 404 D(40,4,5,41) = -1.673954 0.000006 0.478828 -1.195126 405 D(41,5,6,42) = -0.312048 0.000004 0.115700 -0.196348 406 D(42,6,7,43) = 0.264330 -0.000002 -0.176683 0.087647 407 D(43,7,8,44) = 1.495705 -0.000008 -0.163322 1.332383 408 D(45,10,11,46) = -0.062700 0.000000 0.044397 -0.018303 409 D(46,11,12,47) = -0.267654 0.000001 0.090454 -0.177200 410 D(47,12,13,48) = 0.239169 -0.000001 -0.087589 0.151581 411 D(48,13,14,49) = 0.116404 -0.000002 -0.103131 0.013273 412 D(50,16,17,51) = -1.618917 0.000000 0.403888 -1.215029 413 D(51,17,18,52) = -0.732415 0.000001 0.129541 -0.602874 414 D(52,18,19,53) = 0.411277 -0.000003 -0.196469 0.214809 415 D(53,19,20,54) = 0.253774 -0.000005 -0.348799 -0.095025 416 D(55,23,24,56) = -1.667398 0.000006 0.481848 -1.185550 417 D(56,24,25,57) = -0.310779 0.000004 0.118456 -0.192322 418 D(57,25,26,58) = 0.268036 -0.000002 -0.181675 0.086361 419 D(58,26,27,59) = 1.510086 -0.000008 -0.174883 1.335203 420 D(60,29,30,61) = -1.624655 0.000000 0.399640 -1.225015 421 D(61,30,31,62) = -0.727392 0.000001 0.128175 -0.599217 422 D(62,31,32,63) = 0.400801 -0.000003 -0.192601 0.208200 423 D(63,32,33,64) = 0.234945 -0.000005 -0.332737 -0.097792 424 D(65,35,36,66) = -0.071566 0.000001 0.053450 -0.018116 425 D(66,36,37,67) = -0.270006 0.000001 0.091508 -0.178498 426 D(67,37,38,68) = 0.244628 -0.000001 -0.091035 0.153593 427 D(68,38,39,69) = 0.131664 -0.000002 -0.115068 0.016596 428 R(1,5) = 4.762593 0.034919 0.043170 4.805763 429 R(1,6) = 5.024235 0.026443 0.042806 5.067041 430 R(1,7) = 4.408094 0.024593 0.051304 4.459398 431 R(1,18) = 5.116501 0.038546 0.072436 5.188936 432 R(1,24) = 4.769412 0.034545 0.041270 4.810682 433 R(1,25) = 5.031568 0.025054 0.040861 5.072429 434 R(1,26) = 4.413902 0.024220 0.050018 4.463920 435 R(1,31) = 5.112881 0.039984 0.075164 5.188044 436 R(3,29) = 3.819737 0.085030 0.079731 3.899468 437 R(4,10) = 3.439900 -0.007765 -0.013496 3.426404 438 R(5,30) = 3.765307 0.021529 0.032471 3.797777 439 R(6,30) = 3.401702 -0.004364 0.003407 3.405109 440 R(7,29) = 3.767550 0.010403 0.020882 3.788432 441 R(7,30) = 3.488544 -0.007171 0.005578 3.494122 442 R(7,31) = 3.765579 -0.012144 -0.016568 3.749011 443 R(8,20) = 3.235136 -0.000584 0.007512 3.242648 444 R(8,29) = 3.682036 0.039687 0.055738 3.737774 445 R(16,22) = 3.815935 0.084324 0.079373 3.895308 446 R(16,26) = 3.767414 0.010506 0.021249 3.788662 447 R(16,27) = 3.679997 0.039379 0.055291 3.735288 448 R(17,24) = 3.764735 0.021682 0.033169 3.797904 449 R(17,25) = 3.402641 -0.004068 0.004067 3.406709 450 R(17,26) = 3.489027 -0.007089 0.005338 3.494365 451 R(18,26) = 3.766317 -0.012061 -0.016291 3.750026 452 R(23,35) = 3.437575 -0.007767 -0.012764 3.424811 453 R(27,33) = 3.236672 -0.000550 0.007312 3.243984 --------------------------------------------------------------------------- Successfully symmetrized geometry. ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). --------------------------------------------------------------------------------------------- Step Total Energy Delta E MAX Force RMS Force MAX Disp RMS Disp --------------------------------------------------------------------------------------------- Convergence Criteria 1.00e-06 * 3.00e-04 * o 1.20e-03 * o --------------------------------------------------------------------------------------------- 2 -6926.89037675 -2.95e-02 1.52e-02 2.19e-03 o 2.02e-01 3.39e-02 o ~ --------------------------------------------------------------------------------------------- Writing optimization data to binary file. Structure for next step: Cartesian Geometry (in Angstrom) PD -0.1955253828 0.4026987325 -0.6222113424 P 1.3559914666 1.7460124404 0.0775057029 C 0.7313079461 1.9497040469 1.7884350205 C 0.0327314951 3.1081326851 2.1121045953 C -0.7308662597 3.1761816509 3.2657908940 C -0.8006693777 2.0890038828 4.1175230116 C -0.1060552577 0.9296382937 3.8050404028 C 0.6400486554 0.8570097161 2.6471910464 C 2.2721889068 3.2951396705 -0.2811195440 C 3.0307197487 3.9505070681 0.6828689783 C 3.7127669973 5.1185591522 0.3772694790 C 3.6466828916 5.6436151124 -0.9030511215 C 2.8990688737 4.9949699162 -1.8755182602 C 2.2175393024 3.8300771388 -1.5647487327 C 2.6389941570 0.4559158917 0.0991318258 C 2.7869051436 -0.3992934615 -0.9944261346 C 3.7224635320 -1.4184388486 -0.9763857789 C 4.5359901619 -1.5897751234 0.1313592550 C 4.4222452426 -0.7336179356 1.2136209229 C 3.4826715255 0.2833618287 1.1962650276 P -1.6153158500 -1.2134281359 -0.9010984156 C -0.4209296026 -2.5978090434 -0.7713827554 C 0.0155107669 -3.2164563659 -1.9384417560 C 1.1363557222 -4.0304320716 -1.9322148161 C 1.8328732010 -4.2445572760 -0.7569174957 C 1.4047127789 -3.6339126852 0.4129635350 C 0.2987085371 -2.8098719405 0.4021280793 C -2.3895240147 -0.9871205096 0.7291639221 C -2.7424048530 0.2931684900 1.1598970407 C -3.2831182707 0.4949607236 2.4171579659 C -3.4924614298 -0.5837850340 3.2601677795 C -3.1741499666 -1.8638807850 2.8392247618 C -2.6296096790 -2.0641357284 1.5820689909 C -2.9665442068 -1.8523608997 -1.9656414413 C -3.4087145841 -3.1693020026 -1.8961467941 C -4.4353957514 -3.6183132402 -2.7126936514 C -5.0376164229 -2.7503185570 -3.6089155093 C -4.6103500254 -1.4320339238 -3.6822454108 C -3.5828428433 -0.9889236462 -2.8664422646 H 0.0554675320 3.9599331810 1.4440024247 H -1.2779354441 4.0817960868 3.4957200742 H -1.3993425414 2.1407998722 5.0176841977 H -0.1615567030 0.0704862712 4.4609229423 H 1.1413676648 -0.0687131474 2.4029347131 H 3.0942997715 3.5552419008 1.6897008566 H 4.2948548748 5.6164462433 1.1423042592 H 4.1756585699 6.5573312226 -1.1432912270 H 2.8440268772 5.3988294755 -2.8784579523 H 1.6331157221 3.3301955380 -2.3293951501 H 2.1774439857 -0.2533267993 -1.8753907667 H 3.8230377992 -2.0715217393 -1.8330613945 H 5.2697230200 -2.3857029665 0.1467278082 H 5.0683955241 -0.8570660707 2.0734432415 H 3.4072163494 0.9433550986 2.0500381133 H -0.5028267111 -3.0398324213 -2.8725589109 H 1.4686923040 -4.4940436564 -2.8525200652 H 2.7102058335 -4.8782638906 -0.7518973041 H 1.9483937733 -3.7883473699 1.3359995114 H 0.0054861499 -2.3128983771 1.3159618320 H -2.6108264490 1.1365790554 0.4963978171 H -3.5510039991 1.4941339602 2.7339591507 H -3.9166314081 -0.4281544987 4.2440221663 H -3.3522334592 -2.7091732673 3.4917629597 H -2.3867529667 -3.0706798863 1.2687379924 H -2.9499148437 -3.8628941718 -1.2016093574 H -4.7631742644 -4.6480567763 -2.6470630743 H -5.8373209250 -3.0993658446 -4.2499650989 H -5.0774660681 -0.7479858802 -4.3793173920 H -3.2524028190 0.0420197357 -2.9309808201 -------------------------- OPTKING Finished Execution -------------------------- Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: PD -0.184647473326 0.382784954387 -0.593122273190 P 1.366869382096 1.726098667654 0.106594774945 C 0.742185859191 1.929790274946 1.817524099202 C 0.043609405456 3.088218917623 2.141193675255 C -0.719988352342 3.156267883728 3.294879978506 C -0.789791470622 2.069090111372 4.146612099436 C -0.095177347893 0.909724517744 3.834129489436 C 0.650926568154 0.837095939835 2.676280128491 C 2.283066825930 3.275225903829 -0.252030473424 C 3.041597670872 3.930593303951 0.711958052707 C 3.723644922065 5.098645392717 0.406358552155 C 3.657560816116 5.623701354908 -0.873962053372 C 2.909946795312 4.975056156170 -1.846429195862 C 2.228417221371 3.810163374181 -1.535659667126 C 2.649872077583 0.436002113885 0.128220897896 C 2.797783064746 -0.419207242725 -0.965337066778 C 3.733341456826 -1.438352633863 -0.947296711050 C 4.546868089948 -1.609688909289 0.160448327171 C 4.433123170196 -0.753531718093 1.242709999351 C 3.493549449363 0.263448050165 1.225354104018 P -1.604437946149 -1.233341920365 -0.872009347439 C -0.410051694052 -2.617722833250 -0.742293686740 C 0.026388677216 -3.236370158205 -1.909352691880 C 1.147233636923 -4.050345867117 -1.903125751963 C 1.843751118454 -4.264471072338 -0.727828426933 C 1.415590694602 -3.653826479089 0.442052608336 C 0.309586448462 -2.829785731238 0.431217152614 C -2.378646113859 -1.007034293111 0.758252996658 C -2.731526953536 0.273254711549 1.188986116935 C -3.272240373395 0.475046945921 2.446247047096 C -3.481583533325 -0.603698815908 3.289256864049 C -3.163272068848 -1.883794571980 2.868313844629 C -2.618731779168 -2.084049516173 1.611158068777 C -2.955666308259 -1.872274686677 -1.936552377288 C -3.397836687240 -3.189215794699 -1.867057729826 C -4.424517858648 -3.638227034108 -2.683604590344 C -5.026738532496 -2.770232347462 -3.579826451763 C -4.599472133345 -1.451947709045 -3.653156353550 C -3.571964947184 -1.008837429770 -2.837353204165 H 0.066345442418 3.940019416936 1.473091502098 H -1.267057538932 4.061882323242 3.524809159622 H -1.388464636701 2.120886101005 5.046773289157 H -0.150678793426 0.050572491816 4.490012031545 H 1.152245579488 -0.088626927339 2.432023794273 H 3.105177693888 3.535328135136 1.718789934979 H 4.305732801859 5.596532485691 1.171393335335 H 4.186536496562 6.537417468708 -1.114202159803 H 2.854904798629 5.378915717094 -2.849368891960 H 1.643993638707 3.310281771464 -2.300306087545 H 2.188321904515 -0.273240579987 -1.846301702416 H 3.833915724472 -2.091435527061 -1.803972330021 H 5.280600950928 -2.405616755475 0.175816880501 H 5.079273454265 -0.876979853725 2.102532321367 H 3.418094272968 0.923441322641 2.079127193095 H -0.491948802908 -3.059746212855 -2.843469850452 H 1.479570219991 -4.513957453696 -2.823431004751 H 2.721083754347 -4.898177689387 -0.722808235385 H 1.959271691190 -3.808261164408 1.365088588385 H 0.016364060144 -2.332812165840 1.345050908838 H -2.599948549032 1.116665280253 0.525486890780 H -3.540126102829 1.474220186387 2.763048233097 H -3.905753513329 -0.448068280052 4.273111254672 H -3.341355562173 -2.729087057592 3.520852045166 H -2.375875065884 -3.090593678038 1.297827069049 H -2.939036945098 -3.882807966630 -1.172520290396 H -4.752296372922 -4.667970574229 -2.617974013054 H -5.826443037690 -3.119279636402 -4.220876043886 H -5.066588177800 -0.767899662738 -4.350228337481 H -3.241524921621 0.022105956199 -2.901891759967 gradient() will perform analytic gradient computation. *** tstart() called on ubuntu-thore *** at Fri Nov 1 18:39:28 2019 => Loading Basis Set <= Name: STO-3G Role: ORBITAL Keyword: BASIS atoms 1 entry PD line 873 file /home/ubuntu/psi4conda/share/psi4/basis/sto-3g.gbs atoms 2, 21 entry P line 167 file /home/ubuntu/psi4conda/share/psi4/basis/sto-3g.gbs atoms 3-20, 22-39 entry C line 61 file /home/ubuntu/psi4conda/share/psi4/basis/sto-3g.gbs atoms 40-69 entry H line 19 file /home/ubuntu/psi4conda/share/psi4/basis/sto-3g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UHF Reference 8 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- PD -0.184647473326 0.382784954387 -0.593122273190 105.903480400000 P 1.366869382096 1.726098667654 0.106594774945 30.973761998420 C 0.742185859191 1.929790274946 1.817524099202 12.000000000000 C 0.043609405456 3.088218917623 2.141193675255 12.000000000000 C -0.719988352342 3.156267883728 3.294879978506 12.000000000000 C -0.789791470622 2.069090111372 4.146612099436 12.000000000000 C -0.095177347893 0.909724517744 3.834129489436 12.000000000000 C 0.650926568154 0.837095939835 2.676280128491 12.000000000000 C 2.283066825930 3.275225903829 -0.252030473424 12.000000000000 C 3.041597670872 3.930593303951 0.711958052707 12.000000000000 C 3.723644922065 5.098645392717 0.406358552155 12.000000000000 C 3.657560816116 5.623701354908 -0.873962053372 12.000000000000 C 2.909946795312 4.975056156170 -1.846429195862 12.000000000000 C 2.228417221371 3.810163374181 -1.535659667126 12.000000000000 C 2.649872077583 0.436002113885 0.128220897896 12.000000000000 C 2.797783064746 -0.419207242725 -0.965337066778 12.000000000000 C 3.733341456826 -1.438352633863 -0.947296711050 12.000000000000 C 4.546868089948 -1.609688909289 0.160448327171 12.000000000000 C 4.433123170196 -0.753531718093 1.242709999351 12.000000000000 C 3.493549449363 0.263448050165 1.225354104018 12.000000000000 P -1.604437946149 -1.233341920365 -0.872009347439 30.973761998420 C -0.410051694052 -2.617722833250 -0.742293686740 12.000000000000 C 0.026388677216 -3.236370158205 -1.909352691880 12.000000000000 C 1.147233636923 -4.050345867117 -1.903125751963 12.000000000000 C 1.843751118454 -4.264471072338 -0.727828426933 12.000000000000 C 1.415590694602 -3.653826479089 0.442052608336 12.000000000000 C 0.309586448462 -2.829785731238 0.431217152614 12.000000000000 C -2.378646113859 -1.007034293111 0.758252996658 12.000000000000 C -2.731526953536 0.273254711549 1.188986116935 12.000000000000 C -3.272240373395 0.475046945921 2.446247047096 12.000000000000 C -3.481583533325 -0.603698815908 3.289256864049 12.000000000000 C -3.163272068848 -1.883794571980 2.868313844629 12.000000000000 C -2.618731779168 -2.084049516173 1.611158068777 12.000000000000 C -2.955666308259 -1.872274686677 -1.936552377288 12.000000000000 C -3.397836687240 -3.189215794699 -1.867057729826 12.000000000000 C -4.424517858648 -3.638227034108 -2.683604590344 12.000000000000 C -5.026738532496 -2.770232347462 -3.579826451763 12.000000000000 C -4.599472133345 -1.451947709045 -3.653156353550 12.000000000000 C -3.571964947184 -1.008837429770 -2.837353204165 12.000000000000 H 0.066345442418 3.940019416936 1.473091502098 1.007825032230 H -1.267057538932 4.061882323242 3.524809159622 1.007825032230 H -1.388464636701 2.120886101005 5.046773289157 1.007825032230 H -0.150678793425 0.050572491816 4.490012031545 1.007825032230 H 1.152245579488 -0.088626927339 2.432023794273 1.007825032230 H 3.105177693888 3.535328135136 1.718789934979 1.007825032230 H 4.305732801859 5.596532485691 1.171393335335 1.007825032230 H 4.186536496562 6.537417468708 -1.114202159803 1.007825032230 H 2.854904798629 5.378915717094 -2.849368891960 1.007825032230 H 1.643993638707 3.310281771464 -2.300306087545 1.007825032230 H 2.188321904515 -0.273240579987 -1.846301702416 1.007825032230 H 3.833915724472 -2.091435527061 -1.803972330021 1.007825032230 H 5.280600950928 -2.405616755475 0.175816880501 1.007825032230 H 5.079273454265 -0.876979853725 2.102532321367 1.007825032230 H 3.418094272968 0.923441322641 2.079127193095 1.007825032230 H -0.491948802908 -3.059746212855 -2.843469850452 1.007825032230 H 1.479570219991 -4.513957453696 -2.823431004751 1.007825032230 H 2.721083754347 -4.898177689387 -0.722808235385 1.007825032230 H 1.959271691190 -3.808261164408 1.365088588385 1.007825032230 H 0.016364060144 -2.332812165840 1.345050908838 1.007825032230 H -2.599948549032 1.116665280253 0.525486890780 1.007825032230 H -3.540126102829 1.474220186387 2.763048233097 1.007825032230 H -3.905753513329 -0.448068280052 4.273111254672 1.007825032230 H -3.341355562173 -2.729087057592 3.520852045166 1.007825032230 H -2.375875065884 -3.090593678038 1.297827069049 1.007825032230 H -2.939036945098 -3.882807966630 -1.172520290396 1.007825032230 H -4.752296372922 -4.667970574229 -2.617974013054 1.007825032230 H -5.826443037690 -3.119279636402 -4.220876043886 1.007825032230 H -5.066588177800 -0.767899662738 -4.350228337481 1.007825032230 H -3.241524921621 0.022105956199 -2.901891759967 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.00396 B = 0.00226 C = 0.00204 [cm^-1] Rotational constants: A = 118.69775 B = 67.62590 C = 61.11550 [MHz] Nuclear repulsion = 6058.029187697604357 Charge = 0 Multiplicity = 1 Electrons = 322 Nalpha = 161 Nbeta = 161 ==> Algorithm <== SCF Algorithm Type is DIRECT. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: STO-3G Blend: STO-3G Number of shells: 159 Number of basis function: 255 Number of Cartesian functions: 257 Spherical Harmonics?: true Max angular momentum: 2 => Loading Basis Set <= Name: (STO-3G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1 entry PD line 4263 file /home/ubuntu/psi4conda/share/psi4/basis/def2-svp-jkfit.gbs atoms 2, 21 entry P line 825 file /home/ubuntu/psi4conda/share/psi4/basis/def2-svp-jkfit.gbs atoms 3-20, 22-39 entry C line 203 file /home/ubuntu/psi4conda/share/psi4/basis/def2-svp-jkfit.gbs atoms 40-69 entry H line 23 file /home/ubuntu/psi4conda/share/psi4/basis/def2-svp-jkfit.gbs => Loading Basis Set <= Name: STO-3G Role: ORBITAL Keyword: BASIS atoms 1 entry PD line 873 file /home/ubuntu/psi4conda/share/psi4/basis/sto-3g.gbs atoms 2, 21 entry P line 167 file /home/ubuntu/psi4conda/share/psi4/basis/sto-3g.gbs atoms 3-20, 22-39 entry C line 61 file /home/ubuntu/psi4conda/share/psi4/basis/sto-3g.gbs atoms 40-69 entry H line 19 file /home/ubuntu/psi4conda/share/psi4/basis/sto-3g.gbs Reading orbitals from file 180, no projection. Starting with a DF guess... ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 255 255 0 0 0 0 ------------------------------------------------------- Total 255 255 161 161 161 0 ------------------------------------------------------- ==> Integral Setup <== DFHelper Memory: AOs need 1.513 GiB; user supplied 5.588 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 8 Memory [MiB]: 5722 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 23.7847 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (STO-3G AUX) Blend: DEF2-SVP-JKFIT Number of shells: 1205 Number of basis function: 3751 Number of Cartesian functions: 4498 Spherical Harmonics?: true Max angular momentum: 6 Minimum eigenvalue in the overlap matrix is 1.4938854928E-01. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UHF iter 0: -6962.41240706534700 -6.96241e+03 3.63686e-03 @DF-UHF iter 1: -6962.43216402920916 -1.97570e-02 4.99255e-04 DIIS @DF-UHF iter 2: -6962.44111651791536 -8.95249e-03 3.42815e-04 DIIS @DF-UHF iter 3: -6962.44876150740311 -7.64499e-03 1.22927e-04 DIIS @DF-UHF iter 4: -6962.45131956332625 -2.55806e-03 7.17076e-05 DIIS @DF-UHF iter 5: -6962.45257476816914 -1.25520e-03 6.35858e-05 DIIS @DF-UHF iter 6: -6962.45449748960891 -1.92272e-03 5.44552e-05 DIIS @DF-UHF iter 7: -6962.45625827842014 -1.76079e-03 4.39055e-05 DIIS @DF-UHF iter 8: -6962.45783796844444 -1.57969e-03 2.49669e-05 DIIS @DF-UHF iter 9: -6962.45830852117069 -4.70553e-04 1.17395e-05 DIIS @DF-UHF iter 10: -6962.45839788259946 -8.93614e-05 6.37865e-06 DIIS @DF-UHF iter 11: -6962.45841900101550 -2.11184e-05 6.69501e-06 DIIS @DF-UHF iter 12: -6962.45841512284278 3.87817e-06 6.00666e-06 DIIS @DF-UHF iter 13: -6962.45840931857674 5.80427e-06 2.72933e-06 DIIS @DF-UHF iter 14: -6962.45840979396235 -4.75386e-07 1.11640e-06 DIIS @DF-UHF iter 15: -6962.45841028611176 -4.92149e-07 6.96644e-07 DIIS @DF-UHF iter 16: -6962.45841046326495 -1.77153e-07 4.88108e-07 DIIS @DF-UHF iter 17: -6962.45841056844984 -1.05185e-07 3.52440e-07 DIIS @DF-UHF iter 18: -6962.45841062773434 -5.92845e-08 2.99634e-07 DIIS @DF-UHF iter 19: -6962.45841066769026 -3.99559e-08 2.86956e-07 DIIS @DF-UHF iter 20: -6962.45841069273592 -2.50457e-08 2.89236e-07 DIIS @DF-UHF iter 21: -6962.45841067954279 1.31931e-08 2.85174e-07 DIIS @DF-UHF iter 22: -6962.45841065051900 2.90238e-08 2.65143e-07 DIIS @DF-UHF iter 23: -6962.45841064793785 2.58115e-09 2.38976e-07 DIIS @DF-UHF iter 24: -6962.45841066647881 -1.85410e-08 2.29051e-07 DIIS @DF-UHF iter 25: -6962.45841067833862 -1.18598e-08 2.34816e-07 DIIS @DF-UHF iter 26: -6962.45841067334914 4.98949e-09 2.27002e-07 DIIS @DF-UHF iter 27: -6962.45841068792288 -1.45737e-08 2.14521e-07 DIIS @DF-UHF iter 28: -6962.45841071567156 -2.77487e-08 2.08061e-07 DIIS @DF-UHF iter 29: -6962.45841073868178 -2.30102e-08 2.07135e-07 DIIS @DF-UHF iter 30: -6962.45841074768396 -9.00218e-09 2.07570e-07 DIIS @DF-UHF iter 31: -6962.45841073789052 9.79344e-09 2.06233e-07 DIIS @DF-UHF iter 32: -6962.45841073286101 5.02951e-09 2.04264e-07 DIIS @DF-UHF iter 33: -6962.45841073803058 -5.16957e-09 2.02541e-07 DIIS @DF-UHF iter 34: -6962.45841075553835 -1.75078e-08 2.00486e-07 DIIS @DF-UHF iter 35: -6962.45841085768916 -1.02151e-07 1.92929e-07 DIIS @DF-UHF iter 36: -6962.45841096160802 -1.03919e-07 1.89475e-07 DIIS @DF-UHF iter 37: -6962.45841098354867 -2.19407e-08 1.94302e-07 DIIS @DF-UHF iter 38: -6962.45841099713471 -1.35860e-08 1.87894e-07 DIIS @DF-UHF iter 39: -6962.45841106772423 -7.05895e-08 1.81816e-07 DIIS @DF-UHF iter 40: -6962.45841108354580 -1.58216e-08 1.82747e-07 DIIS @DF-UHF iter 41: -6962.45841108765126 -4.10546e-09 1.79512e-07 DIIS @DF-UHF iter 42: -6962.45841111896516 -3.13139e-08 1.74095e-07 DIIS @DF-UHF iter 43: -6962.45841116504016 -4.60750e-08 1.69323e-07 DIIS @DF-UHF iter 44: -6962.45841118787575 -2.28356e-08 1.68316e-07 DIIS @DF-UHF iter 45: -6962.45841118948192 -1.60617e-09 1.68734e-07 DIIS @DF-UHF iter 46: -6962.45841120125078 -1.17689e-08 1.67849e-07 DIIS @DF-UHF iter 47: -6962.45841122905222 -2.78014e-08 1.66061e-07 DIIS @DF-UHF iter 48: -6962.45841127046879 -4.14166e-08 1.66852e-07 DIIS @DF-UHF iter 49: -6962.45841127072163 -2.52840e-10 1.66880e-07 DIIS @DF-UHF iter 50: -6962.45841127206950 -1.34787e-09 1.66672e-07 DIIS @DF-UHF iter 51: -6962.45841129380642 -2.17369e-08 1.67612e-07 DIIS @DF-UHF iter 52: -6962.45841128354186 1.02646e-08 1.67188e-07 DIIS @DF-UHF iter 53: -6962.45841127421772 9.32414e-09 1.66912e-07 DIIS @DF-UHF iter 54: -6962.45841128122629 -7.00857e-09 1.66691e-07 DIIS @DF-UHF iter 55: -6962.45841127827043 2.95586e-09 1.65979e-07 DIIS @DF-UHF iter 56: -6962.45841128726897 -8.99854e-09 1.66755e-07 DIIS @DF-UHF iter 57: -6962.45841126366031 2.36087e-08 1.65312e-07 DIIS @DF-UHF iter 58: -6962.45841124065009 2.30102e-08 1.65136e-07 DIIS @DF-UHF iter 59: -6962.45841125238076 -1.17307e-08 1.63951e-07 DIIS @DF-UHF iter 60: -6962.45841124433719 8.04357e-09 1.61249e-07 DIIS @DF-UHF iter 61: -6962.45841124230174 2.03545e-09 1.59389e-07 DIIS @DF-UHF iter 62: -6962.45841131497400 -7.26723e-08 1.58757e-07 DIIS @DF-UHF iter 63: -6962.45841131591260 -9.38599e-10 1.59037e-07 DIIS @DF-UHF iter 64: -6962.45841129930886 1.66037e-08 1.57520e-07 DIIS @DF-UHF iter 65: -6962.45841126728556 3.20233e-08 1.58003e-07 DIIS @DF-UHF iter 66: -6962.45841132895475 -6.16692e-08 1.49803e-07 DIIS @DF-UHF iter 67: -6962.45841137470961 -4.57549e-08 1.41201e-07 DIIS @DF-UHF iter 68: -6962.45841144701262 -7.23030e-08 1.26551e-07 DIIS @DF-UHF iter 69: -6962.45841151868990 -7.16773e-08 1.02576e-07 DIIS @DF-UHF iter 70: -6962.45841159695374 -7.82638e-08 8.10430e-08 DIIS @DF-UHF iter 71: -6962.45841161384669 -1.68930e-08 8.11867e-08 DIIS @DF-UHF iter 72: -6962.45841162323995 -9.39326e-09 8.09696e-08 DIIS @DF-UHF iter 73: -6962.45841161977114 3.46881e-09 7.44880e-08 DIIS @DF-UHF iter 74: -6962.45841162365650 -3.88536e-09 6.88934e-08 DIIS @DF-UHF iter 75: -6962.45841163230580 -8.64929e-09 6.06624e-08 DIIS @DF-UHF iter 76: -6962.45841164042031 -8.11451e-09 5.20909e-08 DIIS @DF-UHF iter 77: -6962.45841164028388 1.36424e-10 5.28416e-08 DIIS @DF-UHF iter 78: -6962.45841164071862 -4.34738e-10 5.21343e-08 DIIS @DF-UHF iter 79: -6962.45841164188641 -1.16779e-09 5.08648e-08 DIIS @DF-UHF iter 80: -6962.45841164216836 -2.81943e-10 4.94298e-08 DIIS @DF-UHF iter 81: -6962.45841164126432 9.04038e-10 4.97225e-08 DIIS @DF-UHF iter 82: -6962.45841164197191 -7.07587e-10 4.92697e-08 DIIS @DF-UHF iter 83: -6962.45841164355988 -1.58798e-09 4.66986e-08 DIIS @DF-UHF iter 84: -6962.45841164400917 -4.49290e-10 4.67552e-08 DIIS @DF-UHF iter 85: -6962.45841164383637 1.72804e-10 4.60431e-08 DIIS @DF-UHF iter 86: -6962.45841164383637 0.00000e+00 4.64744e-08 DIIS @DF-UHF iter 87: -6962.45841164371086 1.25510e-10 4.56506e-08 DIIS @DF-UHF iter 88: -6962.45841164360172 1.09139e-10 4.40160e-08 DIIS @DF-UHF iter 89: -6962.45841164374906 -1.47338e-10 4.41886e-08 DIIS @DF-UHF iter 90: -6962.45841164371268 3.63798e-11 4.40737e-08 DIIS @DF-UHF iter 91: -6962.45841164370177 1.09139e-11 4.39309e-08 DIIS @DF-UHF iter 92: -6962.45841164367084 3.09228e-11 4.37489e-08 DIIS @DF-UHF iter 93: -6962.45841164347257 1.98270e-10 4.26982e-08 DIIS @DF-UHF iter 94: -6962.45841164358171 -1.09139e-10 4.19181e-08 DIIS @DF-UHF iter 95: -6962.45841164374178 -1.60071e-10 4.22150e-08 DIIS @DF-UHF iter 96: -6962.45841164351077 2.31012e-10 4.14529e-08 DIIS @DF-UHF iter 97: -6962.45841164321246 2.98314e-10 3.88779e-08 DIIS @DF-UHF iter 98: -6962.45841164301783 1.94632e-10 3.79789e-08 DIIS @DF-UHF iter 99: -6962.45841164184822 1.16961e-09 3.01273e-08 DIIS @DF-UHF iter 100: -6962.45841164099511 8.53106e-10 2.55465e-08 DIIS @DF-UHF iter 101: -6962.45841164075500 2.40107e-10 2.41647e-08 DIIS @DF-UHF iter 102: -6962.45841164089506 -1.40062e-10 2.50692e-08 DIIS @DF-UHF iter 103: -6962.45841164074045 1.54614e-10 2.46291e-08 DIIS @DF-UHF iter 104: -6962.45841164018930 5.51154e-10 2.25541e-08 DIIS @DF-UHF iter 105: -6962.45841164033482 -1.45519e-10 1.96913e-08 DIIS @DF-UHF iter 106: -6962.45841164066587 -3.31056e-10 1.92115e-08 DIIS @DF-UHF iter 107: -6962.45841164080593 -1.40062e-10 1.98215e-08 DIIS @DF-UHF iter 108: -6962.45841164064768 1.58252e-10 1.80679e-08 DIIS @DF-UHF iter 109: -6962.45841164052581 1.21872e-10 1.59723e-08 DIIS @DF-UHF iter 110: -6962.45841164062222 -9.64064e-11 1.45915e-08 DIIS @DF-UHF iter 111: -6962.45841164058947 3.27418e-11 1.44253e-08 DIIS @DF-UHF iter 112: -6962.45841164057492 1.45519e-11 1.44657e-08 DIIS @DF-UHF iter 113: -6962.45841164062040 -4.54747e-11 1.42630e-08 DIIS @DF-UHF iter 114: -6962.45841164066769 -4.72937e-11 1.42038e-08 DIIS @DF-UHF iter 115: -6962.45841164072590 -5.82077e-11 1.42197e-08 DIIS @DF-UHF iter 116: -6962.45841164064041 8.54925e-11 1.41782e-08 DIIS @DF-UHF iter 117: -6962.45841164073136 -9.09495e-11 1.41940e-08 DIIS @DF-UHF iter 118: -6962.45841164073317 -1.81899e-12 1.43539e-08 DIIS @DF-UHF iter 119: -6962.45841164071317 2.00089e-11 1.39327e-08 DIIS @DF-UHF iter 120: -6962.45841164077683 -6.36646e-11 1.33640e-08 DIIS @DF-UHF iter 121: -6962.45841164080957 -3.27418e-11 1.30113e-08 DIIS @DF-UHF iter 122: -6962.45841164097874 -1.69166e-10 1.28114e-08 DIIS @DF-UHF iter 123: -6962.45841164097146 7.27596e-12 1.28395e-08 DIIS @DF-UHF iter 124: -6962.45841164097692 -5.45697e-12 1.27289e-08 DIIS @DF-UHF iter 125: -6962.45841164105877 -8.18545e-11 1.27784e-08 DIIS @DF-UHF iter 126: -6962.45841164106059 -1.81899e-12 1.27570e-08 DIIS @DF-UHF iter 127: -6962.45841164110243 -4.18368e-11 1.27738e-08 DIIS @DF-UHF iter 128: -6962.45841164097146 1.30967e-10 1.26200e-08 DIIS @DF-UHF iter 129: -6962.45841164082231 1.49157e-10 1.26366e-08 DIIS @DF-UHF iter 130: -6962.45841164083504 -1.27329e-11 1.23887e-08 DIIS @DF-UHF iter 131: -6962.45841164084413 -9.09495e-12 1.20109e-08 DIIS @DF-UHF iter 132: -6962.45841164079320 5.09317e-11 1.18861e-08 DIIS @DF-UHF iter 133: -6962.45841164077319 2.00089e-11 1.18953e-08 DIIS @DF-UHF iter 134: -6962.45841164077501 -1.81899e-12 1.18849e-08 DIIS @DF-UHF iter 135: -6962.45841164085141 -7.63976e-11 1.17538e-08 DIIS @DF-UHF iter 136: -6962.45841164098056 -1.29148e-10 1.14074e-08 DIIS @DF-UHF iter 137: -6962.45841164116064 -1.80080e-10 1.12571e-08 DIIS @DF-UHF iter 138: -6962.45841164119884 -3.81988e-11 1.12498e-08 DIIS @DF-UHF iter 139: -6962.45841164120611 -7.27596e-12 1.12685e-08 DIIS @DF-UHF iter 140: -6962.45841164123885 -3.27418e-11 1.12400e-08 DIIS @DF-UHF iter 141: -6962.45841164133526 -9.64064e-11 1.11108e-08 DIIS @DF-UHF iter 142: -6962.45841164163903 -3.03771e-10 1.07485e-08 DIIS @DF-UHF iter 143: -6962.45841164191916 -2.80124e-10 1.06808e-08 DIIS @DF-UHF iter 144: -6962.45841164191006 9.09495e-12 1.06795e-08 DIIS @DF-UHF iter 145: -6962.45841164183366 7.63976e-11 1.08850e-08 DIIS @DF-UHF iter 146: -6962.45841164191006 -7.63976e-11 1.05681e-08 DIIS @DF-UHF iter 147: -6962.45841164236481 -4.54747e-10 9.69508e-09 DIIS DF guess converged. ==> DirectJK: Integral-Direct J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Integrals threads: 8 Schwarz Cutoff: 1E-12 @UHF iter 148: -6926.88377354981276 -6.92688e+03 2.33236e-03 DIIS @UHF iter 149: -6926.90287338131930 -1.90998e-02 2.83247e-04 DIIS @UHF iter 150: -6926.90552121515066 -2.64783e-03 1.63117e-04 DIIS @UHF iter 151: -6926.90801597798054 -2.49476e-03 9.50455e-05 DIIS @UHF iter 152: -6926.90964338605590 -1.62741e-03 6.83197e-05 DIIS @UHF iter 153: -6926.91140991880457 -1.76653e-03 5.16448e-05 DIIS @UHF iter 154: -6926.91417128159810 -2.76136e-03 2.44232e-05 DIIS @UHF iter 155: -6926.91485428099259 -6.82999e-04 1.75903e-05 DIIS @UHF iter 156: -6926.91500140149401 -1.47121e-04 1.08269e-05 DIIS @UHF iter 157: -6926.91508104150125 -7.96400e-05 4.84172e-06 DIIS @UHF iter 158: -6926.91509711723847 -1.60757e-05 2.53715e-06 DIIS @UHF iter 159: -6926.91509954340654 -2.42617e-06 1.26861e-06 DIIS @UHF iter 160: -6926.91510020133683 -6.57930e-07 1.11292e-06 DIIS @UHF iter 161: -6926.91510055226536 -3.50929e-07 1.26241e-06 DIIS @UHF iter 162: -6926.91510016632310 3.85942e-07 9.81947e-07 DIIS @UHF iter 163: -6926.91510013201150 3.43116e-08 7.96741e-07 DIIS @UHF iter 164: -6926.91510024148374 -1.09472e-07 3.44386e-07 DIIS @UHF iter 165: -6926.91510030567588 -6.41921e-08 2.03888e-07 DIIS @UHF iter 166: -6926.91510032553015 -1.98543e-08 1.39489e-07 DIIS @UHF iter 167: -6926.91510033540908 -9.87893e-09 1.21929e-07 DIIS @UHF iter 168: -6926.91510034119165 -5.78257e-09 1.21116e-07 DIIS @UHF iter 169: -6926.91510034131898 -1.27329e-10 1.21278e-07 DIIS @UHF iter 170: -6926.91510033867235 2.64663e-09 1.16580e-07 DIIS @UHF iter 171: -6926.91510033581471 2.85763e-09 1.11345e-07 DIIS @UHF iter 172: -6926.91510033372469 2.09002e-09 1.09046e-07 DIIS @UHF iter 173: -6926.91510033286249 8.62201e-10 1.08662e-07 DIIS @UHF iter 174: -6926.91510033274244 1.20053e-10 1.05774e-07 DIIS @UHF iter 175: -6926.91510033266240 8.00355e-11 1.07923e-07 DIIS @UHF iter 176: -6926.91510033352642 -8.64020e-10 1.07508e-07 DIIS @UHF iter 177: -6926.91510033347004 5.63887e-11 1.04733e-07 DIIS @UHF iter 178: -6926.91510033372106 -2.51021e-10 1.02722e-07 DIIS @UHF iter 179: -6926.91510033584746 -2.12640e-09 1.00324e-07 DIIS @UHF iter 180: -6926.91510033878694 -2.93949e-09 1.00435e-07 DIIS @UHF iter 181: -6926.91510033966188 -8.74934e-10 1.02208e-07 DIIS @UHF iter 182: -6926.91510033551822 4.14366e-09 9.57191e-08 DIIS @UHF iter 183: -6926.91510033500526 5.12955e-10 9.18142e-08 DIIS @UHF iter 184: -6926.91510033627856 -1.27329e-09 8.83600e-08 DIIS @UHF iter 185: -6926.91510033785016 -1.57161e-09 8.77246e-08 DIIS @UHF iter 186: -6926.91510033835948 -5.09317e-10 8.76828e-08 DIIS @UHF iter 187: -6926.91510033833583 2.36469e-11 8.66321e-08 DIIS @UHF iter 188: -6926.91510033823579 1.00044e-10 8.33943e-08 DIIS @UHF iter 189: -6926.91510033734085 8.94943e-10 7.81969e-08 DIIS @UHF iter 190: -6926.91510033652958 8.11269e-10 6.98617e-08 DIIS @UHF iter 191: -6926.91510033559825 9.31323e-10 6.83967e-08 DIIS @UHF iter 192: -6926.91510033616214 -5.63887e-10 6.97450e-08 DIIS @UHF iter 193: -6926.91510033531995 8.42192e-10 6.66824e-08 DIIS @UHF iter 194: -6926.91510033422310 1.09685e-09 6.12421e-08 DIIS @UHF iter 195: -6926.91510033527447 -1.05138e-09 4.58647e-08 DIIS @UHF iter 196: -6926.91510033509621 1.78261e-10 3.78271e-08 DIIS @UHF iter 197: -6926.91510033450322 5.92991e-10 3.26963e-08 DIIS @UHF iter 198: -6926.91510033407212 4.31100e-10 3.03752e-08 DIIS @UHF iter 199: -6926.91510033430495 -2.32831e-10 3.12146e-08 DIIS @UHF iter 200: -6926.91510033407212 2.32831e-10 3.08676e-08 DIIS @UHF iter 201: -6926.91510033339728 6.74845e-10 2.97726e-08 DIIS @UHF iter 202: -6926.91510033313534 2.61934e-10 2.95524e-08 DIIS @UHF iter 203: -6926.91510033317354 -3.81988e-11 3.08330e-08 DIIS @UHF iter 204: -6926.91510033321902 -4.54747e-11 2.88246e-08 DIIS @UHF iter 205: -6926.91510033324994 -3.09228e-11 2.87180e-08 DIIS @UHF iter 206: -6926.91510033329541 -4.54747e-11 2.79582e-08 DIIS @UHF iter 207: -6926.91510033348459 -1.89175e-10 2.75402e-08 DIIS @UHF iter 208: -6926.91510033365921 -1.74623e-10 2.78669e-08 DIIS @UHF iter 209: -6926.91510033358281 7.63976e-11 2.74619e-08 DIIS @UHF iter 210: -6926.91510033382474 -2.41926e-10 2.78645e-08 DIIS @UHF iter 211: -6926.91510033385384 -2.91038e-11 2.72433e-08 DIIS @UHF iter 212: -6926.91510033357372 2.80124e-10 2.00675e-08 DIIS @UHF iter 213: -6926.91510033369195 -1.18234e-10 1.72176e-08 DIIS @UHF iter 214: -6926.91510033380109 -1.09139e-10 1.59569e-08 DIIS @UHF iter 215: -6926.91510033381746 -1.63709e-11 1.54631e-08 DIIS @UHF iter 216: -6926.91510033383747 -2.00089e-11 1.53190e-08 DIIS @UHF iter 217: -6926.91510033387203 -3.45608e-11 1.52693e-08 DIIS @UHF iter 218: -6926.91510033390659 -3.45608e-11 1.52850e-08 DIIS @UHF iter 219: -6926.91510033386658 4.00178e-11 1.52219e-08 DIIS @UHF iter 220: -6926.91510033393206 -6.54836e-11 1.49173e-08 DIIS @UHF iter 221: -6926.91510033402119 -8.91305e-11 1.49899e-08 DIIS @UHF iter 222: -6926.91510033401391 7.27596e-12 1.49405e-08 DIIS @UHF iter 223: -6926.91510033395571 5.82077e-11 1.46033e-08 DIIS @UHF iter 224: -6926.91510033405757 -1.01863e-10 1.43490e-08 DIIS @UHF iter 225: -6926.91510033412851 -7.09406e-11 1.44433e-08 DIIS @UHF iter 226: -6926.91510033412487 3.63798e-12 1.43869e-08 DIIS @UHF iter 227: -6926.91510033412487 0.00000e+00 1.41146e-08 DIIS @UHF iter 228: -6926.91510033417399 -4.91127e-11 1.36376e-08 DIIS @UHF iter 229: -6926.91510033419763 -2.36469e-11 1.36521e-08 DIIS @UHF iter 230: -6926.91510033420127 -3.63798e-12 1.37059e-08 DIIS @UHF iter 231: -6926.91510033424856 -4.72937e-11 1.35733e-08 DIIS @UHF iter 232: -6926.91510033426857 -2.00089e-11 1.38651e-08 DIIS @UHF iter 233: -6926.91510033420673 6.18456e-11 1.36299e-08 DIIS @UHF iter 234: -6926.91510033420127 5.45697e-12 1.26521e-08 DIIS @UHF iter 235: -6926.91510033427949 -7.82165e-11 1.17269e-08 DIIS @UHF iter 236: -6926.91510033432496 -4.54747e-11 1.13708e-08 DIIS @UHF iter 237: -6926.91510033435225 -2.72848e-11 1.13452e-08 DIIS @UHF iter 238: -6926.91510033434315 9.09495e-12 1.13514e-08 DIIS @UHF iter 239: -6926.91510033435407 -1.09139e-11 1.13288e-08 DIIS @UHF iter 240: -6926.91510033433588 1.81899e-11 1.12715e-08 DIIS @UHF iter 241: -6926.91510033431405 2.18279e-11 1.11457e-08 DIIS @UHF iter 242: -6926.91510033433224 -1.81899e-11 1.12065e-08 DIIS @UHF iter 243: -6926.91510033432496 7.27596e-12 1.10984e-08 DIIS @UHF iter 244: -6926.91510033429586 2.91038e-11 1.06856e-08 DIIS @UHF iter 245: -6926.91510033431405 -1.81899e-11 9.80589e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== @Spin Contamination Metric: 1.041826181E-09 @S^2 Expected: 0.000000000E+00 @S^2 Observed: 1.041826181E-09 @S Expected: 0.000000000E+00 @S Observed: 0.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1A -863.957167 2A -125.244261 3A -117.833344 4A -117.832807 5A -117.831085 6A -79.027034 7A -79.026905 8A -23.015861 9A -20.085544 10A -20.075633 11A -20.070480 12A -12.663032 13A -12.660210 14A -12.656077 15A -12.650447 16A -12.647253 17A -11.036510 18A -11.036495 19A -11.035930 20A -11.035915 21A -11.034272 22A -11.034270 23A -11.033982 24A -11.033974 25A -11.033071 26A -11.033067 27A -11.027100 28A -11.027045 29A -11.026661 30A -11.026639 31A -11.026528 32A -11.026480 33A -11.026169 34A -11.026076 35A -11.025977 36A -11.025958 37A -11.025716 38A -11.025671 39A -11.024865 40A -11.024825 41A -11.024374 42A -11.024358 43A -11.024297 44A -11.024247 45A -11.023820 46A -11.023788 47A -11.019614 48A -11.019580 49A -11.015039 50A -11.015012 51A -11.014981 52A -11.014963 53A -7.324219 54A -7.323564 55A -5.150662 56A -5.150180 57A -5.149469 58A -5.149127 59A -5.148249 60A -5.148092 61A -3.310314 62A -2.218720 63A -2.184066 64A -2.181383 65A -1.106651 66A -1.105734 67A -1.097148 68A -1.095390 69A -1.093469 70A -1.090875 71A -0.994633 72A -0.992395 73A -0.963909 74A -0.963875 75A -0.960598 76A -0.960164 77A -0.957116 78A -0.956756 79A -0.954047 80A -0.953756 81A -0.951531 82A -0.949806 83A -0.835440 84A -0.831957 85A -0.778825 86A -0.778369 87A -0.775100 88A -0.774869 89A -0.767713 90A -0.767208 91A -0.761583 92A -0.760809 93A -0.757923 94A -0.757405 95A -0.712374 96A -0.710468 97A -0.659862 98A -0.658998 99A -0.654138 100A -0.653703 101A -0.636750 102A -0.634093 103A -0.584821 104A -0.584551 105A -0.580606 106A -0.578712 107A -0.572048 108A -0.570335 109A -0.565388 110A -0.564453 111A -0.562850 112A -0.562783 113A -0.558317 114A -0.557398 115A -0.540221 116A -0.539960 117A -0.535120 118A -0.533799 119A -0.532829 120A -0.530710 121A -0.517772 122A -0.514742 123A -0.507386 124A -0.506852 125A -0.473586 126A -0.473552 127A -0.467032 128A -0.466029 129A -0.463413 130A -0.461545 131A -0.452895 132A -0.452751 133A -0.440166 134A -0.439793 135A -0.433013 136A -0.431911 137A -0.431797 138A -0.430873 139A -0.405040 140A -0.399179 141A -0.398882 142A -0.396090 143A -0.358288 144A -0.327343 145A -0.296116 146A -0.291139 147A -0.287681 148A -0.287524 149A -0.286237 150A -0.282010 151A -0.279112 152A -0.278124 153A -0.276558 154A -0.276388 155A -0.265203 156A -0.241567 157A -0.128785 158A -0.127297 159A -0.100770 160A -0.061494 161A -0.027437 Alpha Virtual: 162A 0.238624 163A 0.245622 164A 0.250759 165A 0.253491 166A 0.261485 167A 0.263037 168A 0.265508 169A 0.266305 170A 0.270221 171A 0.270292 172A 0.276108 173A 0.280122 174A 0.353850 175A 0.354171 176A 0.424269 177A 0.442424 178A 0.454827 179A 0.456251 180A 0.461389 181A 0.476057 182A 0.502906 183A 0.505831 184A 0.510206 185A 0.530180 186A 0.534986 187A 0.551099 188A 0.593509 189A 0.599109 190A 0.606968 191A 0.609818 192A 0.612348 193A 0.612539 194A 0.639610 195A 0.641449 196A 0.647122 197A 0.655014 198A 0.657575 199A 0.662428 200A 0.665026 201A 0.681504 202A 0.695475 203A 0.706082 204A 0.707401 205A 0.708294 206A 0.712160 207A 0.732330 208A 0.732578 209A 0.737436 210A 0.741420 211A 0.742144 212A 0.742554 213A 0.744471 214A 0.744941 215A 0.754495 216A 0.754795 217A 0.758458 218A 0.761006 219A 0.774165 220A 0.852900 221A 0.854291 222A 0.856937 223A 0.857711 224A 0.861408 225A 0.861561 226A 0.882927 227A 0.884800 228A 0.888699 229A 0.888869 230A 0.893729 231A 0.899805 232A 0.900543 233A 0.901094 234A 0.905642 235A 0.907655 236A 0.911214 237A 0.913907 238A 0.914418 239A 0.915009 240A 0.916526 241A 0.917811 242A 0.917993 243A 0.924873 244A 1.093689 245A 1.094260 246A 1.102066 247A 1.102751 248A 1.106419 249A 1.106642 250A 1.147679 251A 1.148086 252A 1.155402 253A 1.155527 254A 1.157845 255A 1.160012 Beta Occupied: 1A -863.957167 2A -125.244261 3A -117.833344 4A -117.832807 5A -117.831085 6A -79.027034 7A -79.026905 8A -23.015861 9A -20.085544 10A -20.075633 11A -20.070480 12A -12.663032 13A -12.660210 14A -12.656078 15A -12.650447 16A -12.647253 17A -11.036510 18A -11.036495 19A -11.035930 20A -11.035915 21A -11.034272 22A -11.034270 23A -11.033982 24A -11.033974 25A -11.033071 26A -11.033067 27A -11.027100 28A -11.027045 29A -11.026661 30A -11.026639 31A -11.026528 32A -11.026480 33A -11.026169 34A -11.026076 35A -11.025977 36A -11.025958 37A -11.025716 38A -11.025671 39A -11.024865 40A -11.024825 41A -11.024374 42A -11.024358 43A -11.024297 44A -11.024247 45A -11.023820 46A -11.023788 47A -11.019614 48A -11.019580 49A -11.015039 50A -11.015012 51A -11.014981 52A -11.014963 53A -7.324219 54A -7.323564 55A -5.150662 56A -5.150180 57A -5.149469 58A -5.149127 59A -5.148249 60A -5.148092 61A -3.310314 62A -2.218720 63A -2.184066 64A -2.181383 65A -1.106651 66A -1.105734 67A -1.097148 68A -1.095390 69A -1.093469 70A -1.090875 71A -0.994633 72A -0.992395 73A -0.963909 74A -0.963875 75A -0.960598 76A -0.960164 77A -0.957116 78A -0.956756 79A -0.954047 80A -0.953756 81A -0.951531 82A -0.949806 83A -0.835440 84A -0.831957 85A -0.778825 86A -0.778369 87A -0.775100 88A -0.774869 89A -0.767713 90A -0.767208 91A -0.761583 92A -0.760809 93A -0.757923 94A -0.757405 95A -0.712374 96A -0.710468 97A -0.659862 98A -0.658998 99A -0.654138 100A -0.653703 101A -0.636750 102A -0.634093 103A -0.584821 104A -0.584551 105A -0.580606 106A -0.578712 107A -0.572048 108A -0.570335 109A -0.565388 110A -0.564453 111A -0.562850 112A -0.562783 113A -0.558317 114A -0.557398 115A -0.540221 116A -0.539960 117A -0.535120 118A -0.533799 119A -0.532829 120A -0.530710 121A -0.517772 122A -0.514742 123A -0.507386 124A -0.506852 125A -0.473586 126A -0.473552 127A -0.467032 128A -0.466029 129A -0.463413 130A -0.461545 131A -0.452895 132A -0.452751 133A -0.440166 134A -0.439793 135A -0.433013 136A -0.431911 137A -0.431797 138A -0.430873 139A -0.405040 140A -0.399179 141A -0.398882 142A -0.396090 143A -0.358288 144A -0.327343 145A -0.296116 146A -0.291138 147A -0.287681 148A -0.287524 149A -0.286237 150A -0.282010 151A -0.279112 152A -0.278124 153A -0.276558 154A -0.276388 155A -0.265203 156A -0.241567 157A -0.128785 158A -0.127297 159A -0.100770 160A -0.061494 161A -0.027437 Beta Virtual: 162A 0.238624 163A 0.245622 164A 0.250759 165A 0.253491 166A 0.261485 167A 0.263037 168A 0.265508 169A 0.266305 170A 0.270221 171A 0.270292 172A 0.276108 173A 0.280122 174A 0.353850 175A 0.354171 176A 0.424269 177A 0.442424 178A 0.454827 179A 0.456251 180A 0.461389 181A 0.476057 182A 0.502906 183A 0.505831 184A 0.510206 185A 0.530180 186A 0.534986 187A 0.551099 188A 0.593509 189A 0.599109 190A 0.606968 191A 0.609818 192A 0.612348 193A 0.612539 194A 0.639610 195A 0.641449 196A 0.647122 197A 0.655014 198A 0.657575 199A 0.662428 200A 0.665026 201A 0.681504 202A 0.695475 203A 0.706082 204A 0.707401 205A 0.708294 206A 0.712160 207A 0.732330 208A 0.732578 209A 0.737436 210A 0.741420 211A 0.742144 212A 0.742554 213A 0.744471 214A 0.744941 215A 0.754495 216A 0.754795 217A 0.758458 218A 0.761006 219A 0.774165 220A 0.852900 221A 0.854291 222A 0.856937 223A 0.857711 224A 0.861408 225A 0.861561 226A 0.882927 227A 0.884800 228A 0.888699 229A 0.888869 230A 0.893729 231A 0.899805 232A 0.900543 233A 0.901094 234A 0.905642 235A 0.907655 236A 0.911214 237A 0.913907 238A 0.914418 239A 0.915009 240A 0.916526 241A 0.917811 242A 0.917993 243A 0.924873 244A 1.093689 245A 1.094260 246A 1.102066 247A 1.102751 248A 1.106419 249A 1.106642 250A 1.147679 251A 1.148086 252A 1.155402 253A 1.155527 254A 1.157845 255A 1.160012 Final Occupation by Irrep: A DOCC [ 161 ] SOCC [ 0 ] @UHF Final Energy: -6926.91510033431405 => Energetics <= Nuclear Repulsion Energy = 6058.0291876976043568 One-Electron Energy = -21655.9161921321428963 Two-Electron Energy = 8670.9719041002244921 Total Energy = -6926.9151003343140474 UHF NO Occupations: HONO-2 : 159 A 2.0000000 HONO-1 : 160 A 2.0000000 HONO-0 : 161 A 2.0000000 LUNO+0 : 162 A 0.0000000 LUNO+1 : 163 A 0.0000000 LUNO+2 : 164 A 0.0000000 LUNO+3 : 165 A 0.0000000 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 4.8983 Y: -10.1565 Z: 15.7497 Electronic Dipole Moment: [e a0] X: -4.7999 Y: 9.9507 Z: -15.4315 Dipole Moment: [e a0] X: 0.0984 Y: -0.2058 Z: 0.3181 Total: 0.3914 Dipole Moment: [D] X: 0.2500 Y: -0.5230 Z: 0.8086 Total: 0.9949 *** tstop() called on ubuntu-thore at Fri Nov 1 22:51:48 2019 Module time: user time = 21189.26 seconds = 353.15 minutes system time = 158.53 seconds = 2.64 minutes total time = 15140 seconds = 252.33 minutes Total time: user time = 45704.74 seconds = 761.75 minutes system time = 273.78 seconds = 4.56 minutes total time = 33582 seconds = 559.70 minutes *** tstart() called on ubuntu-thore *** at Fri Nov 1 22:51:48 2019 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- PD -0.184647473326 0.382784954387 -0.593122273190 105.903480400000 P 1.366869382096 1.726098667654 0.106594774945 30.973761998420 C 0.742185859191 1.929790274946 1.817524099202 12.000000000000 C 0.043609405456 3.088218917623 2.141193675255 12.000000000000 C -0.719988352342 3.156267883728 3.294879978506 12.000000000000 C -0.789791470622 2.069090111372 4.146612099436 12.000000000000 C -0.095177347893 0.909724517744 3.834129489436 12.000000000000 C 0.650926568154 0.837095939835 2.676280128491 12.000000000000 C 2.283066825930 3.275225903829 -0.252030473424 12.000000000000 C 3.041597670872 3.930593303951 0.711958052707 12.000000000000 C 3.723644922065 5.098645392717 0.406358552155 12.000000000000 C 3.657560816116 5.623701354908 -0.873962053372 12.000000000000 C 2.909946795312 4.975056156170 -1.846429195862 12.000000000000 C 2.228417221371 3.810163374181 -1.535659667126 12.000000000000 C 2.649872077583 0.436002113885 0.128220897896 12.000000000000 C 2.797783064746 -0.419207242725 -0.965337066778 12.000000000000 C 3.733341456826 -1.438352633863 -0.947296711050 12.000000000000 C 4.546868089948 -1.609688909289 0.160448327171 12.000000000000 C 4.433123170196 -0.753531718093 1.242709999351 12.000000000000 C 3.493549449363 0.263448050165 1.225354104018 12.000000000000 P -1.604437946149 -1.233341920365 -0.872009347439 30.973761998420 C -0.410051694052 -2.617722833250 -0.742293686740 12.000000000000 C 0.026388677216 -3.236370158205 -1.909352691880 12.000000000000 C 1.147233636923 -4.050345867117 -1.903125751963 12.000000000000 C 1.843751118454 -4.264471072338 -0.727828426933 12.000000000000 C 1.415590694602 -3.653826479089 0.442052608336 12.000000000000 C 0.309586448462 -2.829785731238 0.431217152614 12.000000000000 C -2.378646113859 -1.007034293111 0.758252996658 12.000000000000 C -2.731526953536 0.273254711549 1.188986116935 12.000000000000 C -3.272240373395 0.475046945921 2.446247047096 12.000000000000 C -3.481583533325 -0.603698815908 3.289256864049 12.000000000000 C -3.163272068848 -1.883794571980 2.868313844629 12.000000000000 C -2.618731779168 -2.084049516173 1.611158068777 12.000000000000 C -2.955666308259 -1.872274686677 -1.936552377288 12.000000000000 C -3.397836687240 -3.189215794699 -1.867057729826 12.000000000000 C -4.424517858648 -3.638227034108 -2.683604590344 12.000000000000 C -5.026738532496 -2.770232347462 -3.579826451763 12.000000000000 C -4.599472133345 -1.451947709045 -3.653156353550 12.000000000000 C -3.571964947184 -1.008837429770 -2.837353204165 12.000000000000 H 0.066345442418 3.940019416936 1.473091502098 1.007825032230 H -1.267057538932 4.061882323242 3.524809159622 1.007825032230 H -1.388464636701 2.120886101005 5.046773289157 1.007825032230 H -0.150678793425 0.050572491816 4.490012031545 1.007825032230 H 1.152245579488 -0.088626927339 2.432023794273 1.007825032230 H 3.105177693888 3.535328135136 1.718789934979 1.007825032230 H 4.305732801859 5.596532485691 1.171393335335 1.007825032230 H 4.186536496562 6.537417468708 -1.114202159803 1.007825032230 H 2.854904798629 5.378915717094 -2.849368891960 1.007825032230 H 1.643993638707 3.310281771464 -2.300306087545 1.007825032230 H 2.188321904515 -0.273240579987 -1.846301702416 1.007825032230 H 3.833915724472 -2.091435527061 -1.803972330021 1.007825032230 H 5.280600950928 -2.405616755475 0.175816880501 1.007825032230 H 5.079273454265 -0.876979853725 2.102532321367 1.007825032230 H 3.418094272968 0.923441322641 2.079127193095 1.007825032230 H -0.491948802908 -3.059746212855 -2.843469850452 1.007825032230 H 1.479570219991 -4.513957453696 -2.823431004751 1.007825032230 H 2.721083754347 -4.898177689387 -0.722808235385 1.007825032230 H 1.959271691190 -3.808261164408 1.365088588385 1.007825032230 H 0.016364060144 -2.332812165840 1.345050908838 1.007825032230 H -2.599948549032 1.116665280253 0.525486890780 1.007825032230 H -3.540126102829 1.474220186387 2.763048233097 1.007825032230 H -3.905753513329 -0.448068280052 4.273111254672 1.007825032230 H -3.341355562173 -2.729087057592 3.520852045166 1.007825032230 H -2.375875065884 -3.090593678038 1.297827069049 1.007825032230 H -2.939036945098 -3.882807966630 -1.172520290396 1.007825032230 H -4.752296372922 -4.667970574229 -2.617974013054 1.007825032230 H -5.826443037690 -3.119279636402 -4.220876043886 1.007825032230 H -5.066588177800 -0.767899662738 -4.350228337481 1.007825032230 H -3.241524921621 0.022105956199 -2.901891759967 1.007825032230 Nuclear repulsion = 6058.029187697604357 ==> Basis Set <== Basis Set: STO-3G Blend: STO-3G Number of shells: 159 Number of basis function: 255 Number of Cartesian functions: 257 Spherical Harmonics?: true Max angular momentum: 2 ==> DirectJKGrad: Integral-Direct SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No Integrals threads: 8 Schwarz Cutoff: 0E+00 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.015689384349 -0.032192804889 0.050337441950 2 0.001860799719 0.013286179068 -0.008856427200 3 -0.001259608488 -0.004290685141 0.002329827559 4 -0.001471665314 0.000085476644 0.000889129472 5 -0.000622262947 -0.002536586426 -0.003340181652 6 -0.000150485322 -0.001483237282 -0.002258736902 7 0.000398064654 0.000371627760 -0.005341965772 8 -0.003205315990 0.000215234312 -0.002246314496 9 0.001484820067 0.000040557463 0.001144197670 10 -0.000531843345 0.000269670572 -0.000945726757 11 0.000448905294 0.000887430331 -0.000044710955 12 0.000253706410 -0.000312082129 0.001288684280 13 -0.001140326457 -0.001403404971 0.000141608285 14 0.000636876582 0.001564153000 -0.000943719896 15 -0.017968817261 -0.004098734315 -0.012077925166 16 -0.003458199298 -0.004768653344 0.001604118271 17 -0.001993919125 -0.001057531553 0.000221129098 18 -0.003672198618 0.002659396040 -0.001107942164 19 -0.000687189021 0.000890594366 -0.000720501634 20 0.000127528561 0.001719553944 0.003056780797 21 -0.009199696061 0.001266144249 -0.013126701137 22 0.003181512618 0.000411492935 0.004088037815 23 0.001598803515 -0.000510396683 -0.000690227317 24 -0.000123699774 0.004127692664 0.000876710823 25 -0.000329399923 0.002508513606 0.000260688658 26 -0.002684577680 0.004366222981 -0.001641485797 27 0.001948300311 0.002480498223 -0.002232769928 28 0.011880420959 0.016547217299 -0.008249005988 29 0.004958629109 0.001668306909 0.003378446061 30 0.002155892229 0.000777649599 -0.000029219249 31 0.002071666638 0.000731286338 -0.004088711544 32 0.000182097432 0.000382068676 -0.001466941699 33 0.000547040907 -0.003239217940 -0.000086052965 34 -0.000336195894 -0.001137426220 0.000954354992 35 -0.000299057551 0.000576118952 -0.000896131359 36 -0.000350165319 -0.000151949629 -0.000407886396 37 0.000032029793 -0.001374723664 0.000591547702 38 0.001737230009 0.001065563289 0.001007488911 39 -0.001667147658 -0.000319193047 -0.001518029735 40 -0.000326353098 -0.000044814866 -0.000016130672 41 -0.000143798996 -0.000055473107 -0.000003759588 42 -0.000021141143 0.000267581370 -0.000096690670 43 0.000162245178 -0.000054030025 -0.000323461888 44 -0.000392411983 0.000046473191 0.000025433306 45 0.000568448193 -0.000039591951 0.000253653683 46 -0.000096499354 -0.000210592475 0.000208714116 47 -0.000079911266 0.000043277726 0.000159415042 48 -0.000205157381 -0.000288016582 -0.000039619792 49 0.000076411508 -0.000458150901 -0.000385831618 50 0.000447409103 -0.000130190327 -0.000188073561 51 -0.000116451590 0.000016958057 0.000024898880 52 -0.000075641891 0.000085964741 -0.000018081972 53 -0.000005672187 0.000046874243 0.000030679073 54 -0.000297558572 -0.000323945824 -0.000074768363 55 0.000264144265 0.000138477484 -0.000100339049 56 0.000101653225 0.000081431775 -0.000054213519 57 -0.000106951783 -0.000004982809 -0.000207489974 58 -0.000252603454 0.000255841068 0.000020497186 59 0.000362061346 0.000066815389 -0.000165798183 60 -0.000432454999 0.000064304920 0.000167310358 61 0.000090145196 -0.000041055864 0.000001311756 62 0.000028959596 0.000008423959 -0.000108249959 63 -0.000024557613 0.000002281012 0.000021214638 64 0.000315953200 0.000303097153 0.000060878278 65 -0.000307954935 -0.000245861860 0.000366054321 66 0.000129823884 -0.000071650289 0.000119714899 67 0.000139965887 -0.000097753489 -0.000018075254 68 0.000153932693 0.000108266763 0.000103074936 69 0.000002029031 0.000508018888 0.000384857712 *** tstop() called on ubuntu-thore at Fri Nov 1 23:28:43 2019 Module time: user time = 3372.82 seconds = 56.21 minutes system time = 0.12 seconds = 0.00 minutes total time = 2215 seconds = 36.92 minutes Total time: user time = 49077.56 seconds = 817.96 minutes system time = 273.90 seconds = 4.56 minutes total time = 35797 seconds = 596.62 minutes ----------------------------------------- OPTKING 2.0: for geometry optimizations - R.A. King, Bethel University ----------------------------------------- Previous internal coordinate definitions found. ---Fragment 1 Geometry and Gradient--- PD -0.3489331543 0.7233587287 -1.1208386552 P 2.5830087814 3.2618537474 0.2014349311 C 1.4025280081 3.6467750992 3.4346227739 C 0.0824098328 5.8358879698 4.0462696278 C -1.3605807994 5.9644818788 6.2264207756 C -1.4924895757 3.9100136394 7.8359612164 C -0.1798591209 1.7191301882 7.2454546646 C 1.2300729416 1.5818820670 5.0574364779 C 4.3143710271 6.1892799572 -0.4762685700 C 5.7477865818 7.4277448550 1.3454057324 C 7.0366690912 9.6350434031 0.7679063723 C 6.9117882297 10.6272553721 -1.6515489249 C 5.4990024828 9.4014935939 -3.4892454902 C 4.2110982416 7.2001652705 -2.9019761928 C 5.0075324941 0.8239245854 0.2423023806 C 5.2870437508 -0.7921868786 -1.8242226750 C 7.0549928862 -2.7180925498 -1.7901313434 C 8.5923354186 -3.0418711857 0.3032033956 C 8.3773886721 -1.4239685740 2.3483815521 C 6.6018516650 0.4978446631 2.3155836633 P -3.0319483035 -2.3306784485 -1.6478588455 C -0.7748853990 -4.9467792272 -1.4027317726 C 0.0498673728 -6.1158532396 -3.6081536646 C 2.1679573757 -7.6540444022 -3.5963864535 C 3.4841846574 -8.0586823967 -1.3753963932 C 2.6750787185 -6.9047313554 0.8353583628 C 0.5850335997 -5.3475200258 0.8148823190 C -4.4949897046 -1.9030190129 1.4328904975 C -5.1618378465 0.5163765673 2.2468581280 C -6.1836381224 0.8977086245 4.6227369542 C -6.5792393609 -1.1408254243 6.2157946293 C -5.9777178704 -3.5598558177 5.4203276082 C -4.9486858587 -3.9382828175 3.0446474948 C -5.5853998409 -3.5380863894 -3.6595536207 C -6.4209807579 -6.0267444070 -3.5282277698 C -8.3611269900 -6.8752526767 -5.0712777048 C -9.4991591307 -5.2349804406 -6.7648915705 C -8.6917426537 -2.7437835186 -6.9034650017 C -6.7500354799 -1.9064264474 -5.3618204771 H 0.1253747158 7.4455576270 2.7837394967 H -2.3943917338 7.6758451448 6.6609239562 H -2.6238178982 4.0078938742 9.5370193338 H -0.2847416525 0.0955681590 8.4848930396 H 2.1774285745 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-7.9762997325 H -9.5744640465 -1.4511200544 -8.2207401410 H -6.1255943307 0.0417742030 -5.4837806721 0.0156893843 -0.0321928049 0.0503374419 0.0018607997 0.0132861791 -0.0088564272 -0.0012596085 -0.0042906851 0.0023298276 -0.0014716653 0.0000854766 0.0008891295 -0.0006222629 -0.0025365864 -0.0033401817 -0.0001504853 -0.0014832373 -0.0022587369 0.0003980647 0.0003716278 -0.0053419658 -0.0032053160 0.0002152343 -0.0022463145 0.0014848201 0.0000405575 0.0011441977 -0.0005318433 0.0002696706 -0.0009457268 0.0004489053 0.0008874303 -0.0000447110 0.0002537064 -0.0003120821 0.0012886843 -0.0011403265 -0.0014034050 0.0001416083 0.0006368766 0.0015641530 -0.0009437199 -0.0179688173 -0.0040987343 -0.0120779252 -0.0034581993 -0.0047686533 0.0016041183 -0.0019939191 -0.0010575316 0.0002211291 -0.0036721986 0.0026593960 -0.0011079422 -0.0006871890 0.0008905944 -0.0007205016 0.0001275286 0.0017195539 0.0030567808 -0.0091996961 0.0012661442 -0.0131267011 0.0031815126 0.0004114929 0.0040880378 0.0015988035 -0.0005103967 -0.0006902273 -0.0001236998 0.0041276927 0.0008767108 -0.0003293999 0.0025085136 0.0002606887 -0.0026845777 0.0043662230 -0.0016414858 0.0019483003 0.0024804982 -0.0022327699 0.0118804210 0.0165472173 -0.0082490060 0.0049586291 0.0016683069 0.0033784461 0.0021558922 0.0007776496 -0.0000292192 0.0020716666 0.0007312863 -0.0040887115 0.0001820974 0.0003820687 -0.0014669417 0.0005470409 -0.0032392179 -0.0000860530 -0.0003361959 -0.0011374262 0.0009543550 -0.0002990576 0.0005761190 -0.0008961314 -0.0003501653 -0.0001519496 -0.0004078864 0.0000320298 -0.0013747237 0.0005915477 0.0017372300 0.0010655633 0.0010074889 -0.0016671477 -0.0003191930 -0.0015180297 -0.0003263531 -0.0000448149 -0.0000161307 -0.0001437990 -0.0000554731 -0.0000037596 -0.0000211411 0.0002675814 -0.0000966907 0.0001622452 -0.0000540300 -0.0003234619 -0.0003924120 0.0000464732 0.0000254333 0.0005684482 -0.0000395920 0.0002536537 -0.0000964994 -0.0002105925 0.0002087141 -0.0000799113 0.0000432777 0.0001594150 -0.0002051574 -0.0002880166 -0.0000396198 0.0000764115 -0.0004581509 -0.0003858316 0.0004474091 -0.0001301903 -0.0001880736 -0.0001164516 0.0000169581 0.0000248989 -0.0000756419 0.0000859647 -0.0000180820 -0.0000056722 0.0000468742 0.0000306791 -0.0002975586 -0.0003239458 -0.0000747684 0.0002641443 0.0001384775 -0.0001003390 0.0001016532 0.0000814318 -0.0000542135 -0.0001069518 -0.0000049828 -0.0002074900 -0.0002526035 0.0002558411 0.0000204972 0.0003620613 0.0000668154 -0.0001657982 -0.0004324550 0.0000643049 0.0001673104 0.0000901452 -0.0000410559 0.0000013118 0.0000289596 0.0000084240 -0.0001082500 -0.0000245576 0.0000022810 0.0000212146 0.0003159532 0.0003030972 0.0000608783 -0.0003079549 -0.0002458619 0.0003660543 0.0001298239 -0.0000716503 0.0001197149 0.0001399659 -0.0000977535 -0.0000180753 0.0001539327 0.0001082668 0.0001030749 0.0000020290 0.0005080189 0.0003848577 ---Fragment 1 Intrafragment Coordinates--- - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,2) = 4.097395 2.168248 R(1,15) = 5.528109 2.925349 R(1,21) = 4.099203 2.169205 R(1,28) = 5.532556 2.927703 R(2,3) = 3.463409 1.832757 R(2,9) = 3.467956 1.835163 R(2,15) = 3.438529 1.819591 R(3,4) = 2.628505 1.390945 R(3,8) = 2.631929 1.392757 R(4,5) = 2.617598 1.385173 R(4,40) = 2.046183 1.082793 R(5,6) = 2.613209 1.382851 R(5,41) = 2.046050 1.082723 R(6,7) = 2.621386 1.387178 R(6,42) = 2.045259 1.082304 R(7,8) = 2.606563 1.379334 R(7,43) = 2.045278 1.082314 R(8,44) = 2.042255 1.080715 R(9,10) = 2.628112 1.390737 R(9,14) = 2.629945 1.391707 R(10,11) = 2.620475 1.386696 R(10,45) = 2.047531 1.083507 R(11,12) = 2.617985 1.385378 R(11,46) = 2.045794 1.082588 R(12,13) = 2.622134 1.387573 R(12,47) = 2.046153 1.082778 R(13,14) = 2.617141 1.384932 R(13,48) = 2.045815 1.082599 R(14,49) = 2.049387 1.084489 R(15,16) = 2.638270 1.396112 R(15,20) = 2.635655 1.394729 R(16,17) = 2.614559 1.383565 R(16,50) = 2.043045 1.081133 R(17,18) = 2.617309 1.385020 R(17,51) = 2.044510 1.081908 R(18,19) = 2.616594 1.384642 R(18,52) = 2.045886 1.082636 R(19,20) = 2.616672 1.384683 R(19,53) = 2.045836 1.082610 R(20,54) = 2.044237 1.081764 R(21,22) = 3.463871 1.833002 R(21,28) = 3.437208 1.818892 R(21,34) = 3.467689 1.835022 R(22,23) = 2.628847 1.391126 R(22,27) = 2.632069 1.392831 R(23,24) = 2.617723 1.385240 R(23,55) = 2.046186 1.082795 R(24,25) = 2.613232 1.382863 R(24,56) = 2.046099 1.082749 R(25,26) = 2.621773 1.387382 R(25,57) = 2.045206 1.082276 R(26,27) = 2.606456 1.379277 R(26,58) = 2.045304 1.082328 R(27,59) = 2.042351 1.080766 R(28,29) = 2.638315 1.396136 R(28,33) = 2.635507 1.394650 R(29,30) = 2.614248 1.383400 R(29,60) = 2.043078 1.081150 R(30,31) = 2.617242 1.384985 R(30,61) = 2.044464 1.081884 R(31,32) = 2.616544 1.384616 R(31,62) = 2.045894 1.082641 R(32,33) = 2.616480 1.384582 R(32,63) = 2.045832 1.082608 R(33,64) = 2.044302 1.081798 R(34,35) = 2.628471 1.390927 R(34,39) = 2.629905 1.391686 R(35,36) = 2.620141 1.386519 R(35,65) = 2.047498 1.083490 R(36,37) = 2.618003 1.385387 R(36,66) = 2.045901 1.082644 R(37,38) = 2.622439 1.387735 R(37,67) = 2.046065 1.082731 R(38,39) = 2.616880 1.384793 R(38,68) = 2.045822 1.082603 R(39,69) = 2.049460 1.084528 B(1,2,3) = 1.697354 97.251199 B(1,2,9) = 2.527250 144.800760 B(1,2,15) = 1.639978 93.963840 B(1,15,2) = 0.832208 47.682021 B(1,15,16) = 1.468986 84.166719 B(1,15,20) = 2.462020 141.063374 B(1,21,22) = 1.698244 97.302212 B(1,21,28) = 1.641520 94.052186 B(1,21,34) = 2.525178 144.682025 B(1,28,21) = 0.831691 47.652391 B(1,28,29) = 1.467107 84.059038 B(1,28,33) = 2.462089 141.067326 B(2,1,15) = 0.669406 38.354139 L(2,1,21) = 2.901924 166.268004 l(2,1,21) = 3.141593 180.000000 B(2,1,28) = 2.320447 132.951799 B(2,3,4) = 2.072560 118.748964 B(2,3,8) = 2.106841 120.713113 B(2,9,10) = 2.134867 122.318884 B(2,9,14) = 2.077277 119.019229 B(2,15,16) = 2.094053 119.980376 B(2,15,20) = 2.121852 121.573184 B(3,2,9) = 1.832552 104.997484 B(3,2,15) = 1.883922 107.940765 B(3,4,5) = 2.107827 120.769598 B(3,4,40) = 2.095599 120.068984 B(3,8,7) = 2.107973 120.777952 B(3,8,44) = 2.097035 120.151279 B(4,3,8) = 2.068056 118.490874 B(4,5,6) = 2.096934 120.145456 B(4,5,41) = 2.090360 119.768830 B(5,4,40) = 2.079255 119.132543 B(5,6,7) = 2.086389 119.541275 B(5,6,42) = 2.097361 120.169957 B(6,5,41) = 2.095874 120.084720 B(6,7,8) = 2.098972 120.262256 B(6,7,43) = 2.095846 120.083142 B(7,6,42) = 2.099408 120.287190 B(7,8,44) = 2.078010 119.061220 B(8,7,43) = 2.088209 119.645552 B(9,2,15) = 1.822235 104.406350 B(9,10,11) = 2.108825 120.826746 B(9,10,45) = 2.099246 120.277926 B(9,14,13) = 2.107084 120.727045 B(9,14,49) = 2.087836 119.624167 B(10,9,14) = 2.071002 118.659671 B(10,11,12) = 2.093756 119.963391 B(10,11,46) = 2.089913 119.743196 B(11,10,45) = 2.075108 118.894942 B(11,12,13) = 2.090042 119.750567 B(11,12,47) = 2.096206 120.103762 B(12,11,46) = 2.099516 120.293407 B(12,13,14) = 2.095635 120.071049 B(12,13,48) = 2.097027 120.150822 B(13,12,47) = 2.096937 120.145635 B(13,14,49) = 2.088263 119.648666 B(14,13,48) = 2.090519 119.777887 B(15,1,21) = 2.317815 132.801041 B(15,1,28) = 2.240740 128.384942 B(15,16,17) = 2.109060 120.840259 B(15,16,50) = 2.089595 119.724960 B(15,20,19) = 2.107355 120.742554 B(15,20,54) = 2.098053 120.209605 B(16,15,20) = 2.067220 118.443005 B(16,17,18) = 2.092931 119.916126 B(16,17,51) = 2.091142 119.813638 B(17,16,50) = 2.084336 119.423670 B(17,18,19) = 2.094856 120.026436 B(17,18,52) = 2.094834 120.025174 B(18,17,51) = 2.099047 120.266555 B(18,19,20) = 2.094478 120.004740 B(18,19,53) = 2.095822 120.081768 B(19,18,52) = 2.093420 119.944105 B(19,20,54) = 2.077767 119.047287 B(20,19,53) = 2.092884 119.913412 B(21,1,28) = 0.668381 38.295422 B(21,22,23) = 2.072509 118.746038 B(21,22,27) = 2.107468 120.749008 B(21,28,29) = 2.092323 119.881267 B(21,28,33) = 2.123892 121.690037 B(21,34,35) = 2.135029 122.328126 B(21,34,39) = 2.077806 119.049489 B(22,21,28) = 1.883775 107.932366 B(22,21,34) = 1.831638 104.945108 B(22,23,24) = 2.107603 120.756749 B(22,23,55) = 2.095566 120.067070 B(22,27,26) = 2.108177 120.789632 B(22,27,59) = 2.096950 120.146392 B(23,22,27) = 2.068063 118.491281 B(23,24,25) = 2.097110 120.155577 B(23,24,56) = 2.089937 119.744594 B(24,23,55) = 2.079520 119.147711 B(24,25,26) = 2.086410 119.542503 B(24,25,57) = 2.097755 120.192499 B(25,24,56) = 2.096121 120.098871 B(25,26,27) = 2.098790 120.251828 B(25,26,58) = 2.095898 120.086099 B(26,25,57) = 2.098992 120.263403 B(26,27,59) = 2.077890 119.054335 B(27,26,58) = 2.088341 119.653152 B(28,21,34) = 1.823328 104.469021 B(28,29,30) = 2.109405 120.859990 B(28,29,60) = 2.088950 119.687993 B(28,33,32) = 2.107474 120.749390 B(28,33,64) = 2.097574 120.182164 B(29,28,33) = 2.066876 118.423298 B(29,30,31) = 2.092830 119.910310 B(29,30,61) = 2.091649 119.842639 B(30,29,60) = 2.084627 119.440349 B(30,31,32) = 2.094736 120.019555 B(30,31,62) = 2.094849 120.026034 B(31,30,61) = 2.098647 120.243630 B(31,32,33) = 2.094584 120.010805 B(31,32,63) = 2.095312 120.052545 B(32,31,62) = 2.093522 119.949978 B(32,33,64) = 2.078126 119.067831 B(33,32,63) = 2.093288 119.936569 B(34,35,36) = 2.108989 120.836162 B(34,35,65) = 2.098454 120.232573 B(34,39,38) = 2.107586 120.755768 B(34,39,69) = 2.086747 119.561775 B(35,34,39) = 2.070295 118.619146 B(35,36,37) = 2.094349 119.997371 B(35,36,66) = 2.090359 119.768748 B(36,35,65) = 2.075735 118.930849 B(36,37,38) = 2.089238 119.704494 B(36,37,67) = 2.096821 120.139001 B(37,36,66) = 2.098477 120.233876 B(37,38,39) = 2.095885 120.085381 B(37,38,68) = 2.096026 120.093425 B(38,37,67) = 2.097126 120.156471 B(38,39,69) = 2.088851 119.682322 B(39,38,68) = 2.091270 119.820967 D(1,2,3,4) = -1.768678 -101.337807 D(1,2,3,8) = 1.084703 62.148897 D(1,2,9,10) = 2.868255 164.338917 D(1,2,9,14) = -0.282923 -16.210300 D(1,2,15,16) = 0.817636 46.847108 D(1,2,15,20) = -2.312004 -132.468067 D(1,15,2,3) = 1.726853 98.941404 D(1,15,2,9) = -2.612973 -149.712336 D(1,15,16,17) = -2.525510 -144.701042 D(1,15,16,50) = 0.637369 36.518529 D(1,15,20,19) = 2.051138 117.521526 D(1,15,20,54) = -1.085685 -62.205155 D(1,21,22,23) = -1.770723 -101.454950 D(1,21,22,27) = 1.084961 62.163676 D(1,21,28,29) = 0.815879 46.746439 D(1,21,28,33) = -2.310727 -132.394931 D(1,21,34,35) = 2.870783 164.483766 D(1,21,34,39) = -0.282401 -16.180360 D(1,28,21,22) = 1.728300 99.024289 D(1,28,21,34) = -2.612125 -149.663712 D(1,28,29,30) = -2.524314 -144.632565 D(1,28,29,60) = 0.639086 36.616917 D(1,28,33,32) = 2.046755 117.270410 D(1,28,33,64) = -1.089815 -62.441791 D(2,1,15,16) = -2.453317 -140.564686 D(2,1,15,20) = 1.570602 89.988854 D(2,1,28,21) = -2.867455 -164.293058 D(2,1,28,29) = 0.962035 55.120567 D(2,1,28,33) = -1.293817 -74.130273 D(2,3,4,5) = 2.865624 164.188146 D(2,3,4,40) = -0.241561 -13.840400 D(2,3,8,7) = -2.874701 -164.708225 D(2,3,8,44) = 0.247088 14.157125 D(2,9,10,11) = 3.139622 179.887070 D(2,9,10,45) = -0.005960 -0.341463 D(2,9,14,13) = -3.137723 -179.778313 D(2,9,14,49) = 0.006094 0.349184 D(2,15,1,21) = -2.869975 -164.437432 D(2,15,1,28) = -1.982059 -113.563615 D(2,15,16,17) = -3.098608 -177.537139 D(2,15,16,50) = 0.064271 3.682432 D(2,15,20,19) = 3.102081 177.736133 D(2,15,20,54) = -0.034742 -1.990548 D(3,2,1,15) = -1.896608 -108.667654 D(3,2,1,28) = -0.133944 -7.674453 D(3,2,9,10) = 0.645834 37.003555 D(3,2,9,14) = -2.505344 -143.545661 D(3,2,15,16) = 2.544490 145.788512 D(3,2,15,20) = -0.585151 -33.526663 D(3,4,5,6) = 0.006910 0.395942 D(3,4,5,41) = -3.128361 -179.241900 D(3,8,7,6) = 0.022747 1.303292 D(3,8,7,43) = -3.137929 -179.790065 D(4,3,2,9) = 0.892657 51.145481 D(4,3,2,15) = 2.829017 162.090736 D(4,3,8,7) = -0.020592 -1.179825 D(4,3,8,44) = 3.101197 177.685525 D(4,5,6,7) = -0.005039 -0.288724 D(4,5,6,42) = -3.138679 -179.833039 D(5,4,3,8) = 0.005786 0.331536 D(5,6,7,8) = -0.009674 -0.554287 D(5,6,7,43) = -3.132100 -179.456124 D(6,5,4,40) = 3.114413 178.442716 D(6,7,8,44) = -3.099255 -177.574260 D(7,6,5,41) = 3.130213 179.347967 D(8,3,2,9) = -2.537147 -145.367816 D(8,3,2,15) = -0.600787 -34.422561 D(8,3,4,40) = -3.101398 -177.697010 D(8,7,6,42) = 3.123956 178.989483 D(9,2,1,15) = 2.130447 122.065618 D(9,2,1,28) = -2.390074 -136.941181 D(9,2,15,16) = -1.795337 -102.865228 D(9,2,15,20) = 1.358208 77.819597 D(9,10,11,12) = -0.003775 -0.216270 D(9,10,11,46) = 3.137339 179.756274 D(9,14,13,12) = -0.000655 -0.037506 D(9,14,13,48) = -3.139135 -179.859199 D(10,9,2,15) = -1.334370 -76.453798 D(10,9,14,13) = -0.005363 -0.307250 D(10,9,14,49) = 3.138455 179.820246 D(10,11,12,13) = -0.002372 -0.135927 D(10,11,12,47) = 3.138018 179.795192 D(11,10,9,14) = 0.007582 0.434392 D(11,12,13,14) = 0.004567 0.261647 D(11,12,13,48) = -3.140150 -179.917330 D(12,11,10,45) = -3.141433 -179.990847 D(12,13,14,49) = 3.138712 179.834966 D(13,12,11,46) = 3.139702 179.891682 D(14,9,2,15) = 1.797637 102.996986 D(14,9,10,45) = -3.138000 -179.794142 D(14,13,12,47) = -3.135823 -179.669442 D(15,1,21,22) = -0.131946 -7.559958 D(15,1,21,28) = 1.764862 101.119146 D(15,1,21,34) = -2.385074 -136.654646 D(15,1,28,21) = -1.977413 -113.297404 D(15,1,28,29) = 1.852077 106.116221 D(15,1,28,33) = -0.403775 -23.134618 D(15,2,1,28) = 1.762664 100.993201 D(15,16,17,18) = -0.012132 -0.695084 D(15,16,17,51) = -3.141577 -179.999092 D(15,20,19,18) = 0.004858 0.278336 D(15,20,19,53) = -3.138536 -179.824842 D(16,15,1,21) = 0.959894 54.997881 D(16,15,1,28) = 1.847810 105.871698 D(16,15,20,19) = -0.027737 -1.589241 D(16,15,20,54) = 3.118625 178.684078 D(16,17,18,19) = -0.011469 -0.657149 D(16,17,18,52) = -3.139912 -179.903693 D(17,16,15,20) = 0.031404 1.799314 D(17,18,19,20) = 0.015085 0.864297 D(17,18,19,53) = -3.124704 -179.032350 D(18,17,16,50) = 3.108239 178.088979 D(18,19,20,54) = -3.141450 -179.991847 D(19,18,17,51) = 3.117920 178.643670 D(20,15,1,21) = -1.299373 -74.448578 D(20,15,1,28) = -0.411457 -23.574761 D(20,15,16,50) = -3.088903 -176.981115 D(20,19,18,52) = -3.139647 -179.888544 D(21,1,28,29) = -2.453695 -140.586375 D(21,1,28,33) = 1.573637 90.162785 D(21,22,23,24) = 2.867911 164.319176 D(21,22,23,55) = -0.239521 -13.723520 D(21,22,27,26) = -2.876853 -164.831543 D(21,22,27,59) = 0.244839 14.028256 D(21,28,29,30) = -3.096170 -177.397490 D(21,28,29,60) = 0.067230 3.851991 D(21,28,33,32) = 3.099065 177.563335 D(21,28,33,64) = -0.037505 -2.148866 D(21,34,35,36) = 3.138061 179.797638 D(21,34,35,65) = -0.007672 -0.439590 D(21,34,39,38) = -3.136263 -179.694650 D(21,34,39,69) = 0.007669 0.439408 D(22,21,1,28) = -1.896808 -108.679104 D(22,21,28,29) = 2.544179 145.770728 D(22,21,28,33) = -0.582428 -33.370642 D(22,21,34,35) = 0.651109 37.305775 D(22,21,34,39) = -2.502075 -143.358351 D(22,23,24,25) = 0.006952 0.398329 D(22,23,24,56) = -3.128433 -179.246018 D(22,27,26,25) = 0.022564 1.292794 D(22,27,26,58) = -3.137975 -179.792717 D(23,22,21,28) = 2.825053 161.863596 D(23,22,21,34) = 0.887929 50.874596 D(23,22,27,26) = -0.020457 -1.172108 D(23,22,27,59) = 3.101235 177.687691 D(23,24,25,26) = -0.005125 -0.293634 D(23,24,25,57) = -3.138720 -179.835402 D(24,23,22,27) = 0.005719 0.327701 D(24,25,26,27) = -0.009517 -0.545308 D(24,25,26,58) = -3.132082 -179.455076 D(25,24,23,55) = 3.114694 178.458798 D(25,26,27,59) = -3.099343 -177.579286 D(26,25,24,56) = 3.130238 179.349446 D(27,22,21,28) = -0.602449 -34.517779 D(27,22,21,34) = -2.539572 -145.506778 D(27,22,23,55) = -3.101712 -177.714995 D(27,26,25,57) = 3.124072 178.996129 D(28,1,21,34) = 2.133250 122.226208 D(28,21,34,35) = -1.329012 -76.146760 D(28,21,34,39) = 1.800990 103.189114 D(28,29,30,31) = -0.011340 -0.649742 D(28,29,30,61) = -3.141219 -179.978593 D(28,33,32,31) = 0.005064 0.290169 D(28,33,32,63) = -3.138332 -179.813159 D(29,28,21,34) = -1.796245 -102.917273 D(29,28,33,32) = -0.027753 -1.590138 D(29,28,33,64) = 3.118863 178.697661 D(29,30,31,32) = -0.012071 -0.691609 D(29,30,31,62) = -3.140290 -179.925345 D(30,29,28,33) = 0.030923 1.771758 D(30,31,32,33) = 0.015192 0.870428 D(30,31,32,63) = -3.124595 -179.026123 D(31,30,29,60) = 3.108498 178.103836 D(31,32,33,64) = -3.141496 -179.994464 D(32,31,30,61) = 3.117761 178.634520 D(33,28,21,34) = 1.360333 77.941357 D(33,28,29,60) = -3.088862 -176.978760 D(33,32,31,62) = -3.139764 -179.895249 D(34,35,36,37) = -0.003967 -0.227288 D(34,35,36,66) = 3.137189 179.747696 D(34,39,38,37) = -0.000392 -0.022463 D(34,39,38,68) = -3.138960 -179.849185 D(35,34,39,38) = -0.005828 -0.333941 D(35,34,39,69) = 3.138104 179.800117 D(35,36,37,38) = -0.002394 -0.137156 D(35,36,37,67) = 3.138039 179.796367 D(36,35,34,39) = 0.008011 0.459023 D(36,37,38,39) = 0.004553 0.260859 D(36,37,38,68) = -3.140072 -179.912895 D(37,36,35,65) = -3.141472 -179.993099 D(37,38,39,69) = 3.138858 179.843318 D(38,37,36,66) = 3.139638 179.887978 D(39,34,35,65) = -3.137722 -179.778205 D(39,38,37,67) = -3.135879 -179.672653 D(40,4,5,41) = -0.020859 -1.195126 D(41,5,6,42) = -0.003427 -0.196348 D(42,6,7,43) = 0.001530 0.087647 D(43,7,8,44) = 0.023254 1.332383 D(45,10,11,46) = -0.000319 -0.018303 D(46,11,12,47) = -0.003093 -0.177200 D(47,12,13,48) = 0.002646 0.151581 D(48,13,14,49) = 0.000232 0.013273 D(50,16,17,51) = -0.021206 -1.215029 D(51,17,18,52) = -0.010522 -0.602874 D(52,18,19,53) = 0.003749 0.214809 D(53,19,20,54) = -0.001659 -0.095025 D(55,23,24,56) = -0.020692 -1.185550 D(56,24,25,57) = -0.003357 -0.192322 D(57,25,26,58) = 0.001507 0.086361 D(58,26,27,59) = 0.023304 1.335203 D(60,29,30,61) = -0.021381 -1.225015 D(61,30,31,62) = -0.010458 -0.599217 D(62,31,32,63) = 0.003634 0.208200 D(63,32,33,64) = -0.001707 -0.097792 D(65,35,36,66) = -0.000316 -0.018116 D(66,36,37,67) = -0.003115 -0.178498 D(67,37,38,68) = 0.002681 0.153593 D(68,38,39,69) = 0.000290 0.016596 R(1,5) = 9.081576 4.805763 R(1,6) = 9.575320 5.067041 R(1,7) = 8.427040 4.459398 R(1,18) = 9.805669 5.188936 R(1,24) = 9.090872 4.810682 R(1,25) = 9.585501 5.072429 R(1,26) = 8.435586 4.463920 R(1,31) = 9.803983 5.188044 R(3,29) = 7.368927 3.899468 R(4,10) = 6.474965 3.426404 R(5,30) = 7.176759 3.797777 R(6,30) = 6.434723 3.405109 R(7,29) = 7.159099 3.788432 R(7,30) = 6.602934 3.494122 R(7,31) = 7.084604 3.749011 R(8,20) = 6.127716 3.242648 R(8,29) = 7.063369 3.737774 R(16,22) = 7.361065 3.895308 R(16,26) = 7.159534 3.788662 R(16,27) = 7.058671 3.735288 R(17,24) = 7.176998 3.797904 R(17,25) = 6.437746 3.406709 R(17,26) = 6.603392 3.494365 R(18,26) = 7.086523 3.750026 R(23,35) = 6.471955 3.424811 R(27,33) = 6.130241 3.243984 Current energy : -6926.9151003343 Energy change for the previous step: Projected : -0.0222670010 Actual : -0.0247235827 Performing BFGS update. Previous computed or guess Hessian on step 1. Steps to be used in Hessian update: 2 1 Taking RFO optimization step. Going to follow RFO solution 1. Using RFO vector 1. Norm of target step-size 0.74120 Projected energy change by RFO approximation: -0.0143342369 Back-transformation to cartesian coordinates... Could not converge backtransformation. Using first guess instead. --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- --------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ 1 R(1,2) = 2.168248 0.002716 0.047306 2.215555 2 R(1,15) = 2.925349 0.086848 0.118482 3.043832 3 R(1,21) = 2.169205 0.002499 0.047156 2.216361 4 R(1,28) = 2.927703 0.086487 0.119850 3.047553 5 R(2,3) = 1.832757 -0.013327 -0.002528 1.830229 6 R(2,9) = 1.835163 -0.002276 0.004061 1.839224 7 R(2,15) = 1.819591 0.023437 0.001236 1.820828 8 R(3,4) = 1.390945 -0.005917 -0.001122 1.389823 9 R(3,8) = 1.392757 0.011025 0.002227 1.394984 10 R(4,5) = 1.385173 0.005612 0.001145 1.386318 11 R(4,40) = 1.082793 0.000265 0.000956 1.083749 12 R(5,6) = 1.382851 0.000330 0.000322 1.383172 13 R(5,41) = 1.082723 -0.000210 0.000706 1.083429 14 R(6,7) = 1.387178 0.000710 0.001126 1.388304 15 R(6,42) = 1.082304 0.000461 0.000312 1.082617 16 R(7,8) = 1.379334 0.002637 -0.000854 1.378479 17 R(7,43) = 1.082314 0.001330 0.000795 1.083110 18 R(8,44) = 1.080715 0.001875 0.000835 1.081550 19 R(9,10) = 1.390737 0.000803 0.003272 1.394009 20 R(9,14) = 1.391707 -0.002361 -0.000468 1.391239 21 R(10,11) = 1.386696 0.002452 -0.000219 1.386477 22 R(10,45) = 1.083507 -0.002336 0.000325 1.083832 23 R(11,12) = 1.385378 0.006536 0.003176 1.388554 24 R(11,46) = 1.082588 0.000010 0.000868 1.083456 25 R(12,13) = 1.387573 -0.009878 -0.001753 1.385820 26 R(12,47) = 1.082778 0.000312 0.000758 1.083536 27 R(13,14) = 1.384932 0.012909 0.004643 1.389575 28 R(13,48) = 1.082599 0.000497 0.000951 1.083549 29 R(14,49) = 1.084489 -0.003642 0.000511 1.085000 30 R(15,16) = 1.396112 -0.003633 -0.002171 1.393941 31 R(15,20) = 1.394729 -0.013200 -0.001626 1.393103 32 R(16,17) = 1.383565 -0.000998 0.000213 1.383778 33 R(16,50) = 1.081133 0.000960 0.000651 1.081784 34 R(17,18) = 1.385020 -0.005157 0.000165 1.385185 35 R(17,51) = 1.081908 0.000336 0.000138 1.082046 36 R(18,19) = 1.384642 -0.001457 -0.000809 1.383833 37 R(18,52) = 1.082636 0.000945 0.000355 1.082991 38 R(19,20) = 1.384683 0.003844 0.001127 1.385811 39 R(19,53) = 1.082610 -0.000129 0.000150 1.082760 40 R(20,54) = 1.081764 0.001943 0.000407 1.082171 41 R(21,22) = 1.833002 -0.013598 -0.002767 1.830235 42 R(21,28) = 1.818892 0.025257 0.001421 1.820313 43 R(21,34) = 1.835022 -0.001675 0.003925 1.838947 44 R(22,23) = 1.391126 -0.007567 -0.001643 1.389483 45 R(22,27) = 1.392831 0.010096 0.001869 1.394700 46 R(23,24) = 1.385240 0.005342 0.000985 1.386225 47 R(23,55) = 1.082795 0.000143 0.000790 1.083585 48 R(24,25) = 1.382863 -0.000204 0.000066 1.382929 49 R(24,56) = 1.082749 -0.000349 0.000375 1.083124 50 R(25,26) = 1.387382 -0.000897 0.000564 1.387947 51 R(25,57) = 1.082276 0.000698 0.000197 1.082473 52 R(26,27) = 1.379277 0.003479 -0.000827 1.378450 53 R(26,58) = 1.082328 0.001202 0.000649 1.082977 54 R(27,59) = 1.080766 0.001711 0.000513 1.081279 55 R(28,29) = 1.396136 -0.002947 -0.002241 1.393895 56 R(28,33) = 1.394650 -0.012990 -0.001632 1.393019 57 R(29,30) = 1.383400 -0.000144 0.000318 1.383718 58 R(29,60) = 1.081150 0.000866 0.000567 1.081717 59 R(30,31) = 1.384985 -0.004718 0.000200 1.385185 60 R(30,61) = 1.081884 0.000493 0.000083 1.081967 61 R(31,32) = 1.384616 -0.001227 -0.000925 1.383691 62 R(31,62) = 1.082641 0.000894 0.000390 1.083030 63 R(32,33) = 1.384582 0.004661 0.001240 1.385822 64 R(32,63) = 1.082608 -0.000124 0.000166 1.082774 65 R(33,64) = 1.081798 0.001884 0.000284 1.082082 66 R(34,35) = 1.390927 -0.000065 0.002928 1.393855 67 R(34,39) = 1.391686 -0.001975 -0.000734 1.390952 68 R(35,36) = 1.386519 0.003124 -0.000111 1.386408 69 R(35,65) = 1.083490 -0.002156 0.000152 1.083642 70 R(36,37) = 1.385387 0.006891 0.002946 1.388333 71 R(36,66) = 1.082644 -0.000297 0.000635 1.083279 72 R(37,38) = 1.387735 -0.010949 -0.002120 1.385615 73 R(37,67) = 1.082731 0.000504 0.000812 1.083543 74 R(38,39) = 1.384793 0.013518 0.004698 1.389491 75 R(38,68) = 1.082603 0.000530 0.000717 1.083320 76 R(39,69) = 1.084528 -0.003795 0.000285 1.084812 77 B(1,2,3) = 97.251199 0.000104 1.006795 98.257995 78 B(1,2,9) = 144.800760 -0.000226 -2.429518 142.371242 79 B(1,2,15) = 93.963840 0.000250 3.448018 97.411858 80 B(1,15,2) = 47.682021 -0.000172 -1.478597 46.203424 81 B(1,15,16) = 84.166719 -0.000111 -0.933759 83.232959 82 B(1,15,20) = 141.063374 0.000139 1.025922 142.089296 83 B(1,21,22) = 97.302212 0.000105 0.912337 98.214549 84 B(1,21,28) = 94.052186 0.000245 3.509240 97.561427 85 B(1,21,34) = 144.682025 -0.000224 -2.375004 142.307021 86 B(1,28,21) = 47.652391 -0.000171 -1.520646 46.131746 87 B(1,28,29) = 84.059038 -0.000110 -0.830017 83.229022 88 B(1,28,33) = 141.067326 0.000137 0.963988 142.031314 89 B(2,1,15) = 38.354139 -0.000079 -1.969421 36.384718 90 L(2,1,21) = 166.268004 -0.000390 -7.701528 158.566476 91 l(2,1,21) = 180.000000 0.000002 0.000000 180.000000 92 B(2,1,28) = 132.951799 -0.000206 -3.679985 129.271814 93 B(2,3,4) = 118.748964 0.000032 0.264997 119.013962 94 B(2,3,8) = 120.713113 -0.000052 -0.103629 120.609484 95 B(2,9,10) = 122.318884 0.000056 -0.342525 121.976359 96 B(2,9,14) = 119.019229 -0.000040 0.549436 119.568665 97 B(2,15,16) = 119.980376 -0.000175 -0.555956 119.424421 98 B(2,15,20) = 121.573184 0.000141 0.541000 122.114184 99 B(3,2,9) = 104.997484 0.000020 -0.195261 104.802224 100 B(3,2,15) = 107.940765 -0.000070 0.016945 107.957710 101 B(3,4,5) = 120.769598 -0.000013 -0.095973 120.673626 102 B(3,4,40) = 120.068984 -0.000006 0.056524 120.125508 103 B(3,8,7) = 120.777952 -0.000024 -0.022199 120.755752 104 B(3,8,44) = 120.151279 0.000001 -0.080802 120.070477 105 B(4,3,8) = 118.490874 0.000032 0.128904 118.619778 106 B(4,5,6) = 120.145456 -0.000012 -0.019682 120.125775 107 B(4,5,41) = 119.768830 0.000000 -0.082780 119.686050 108 B(5,4,40) = 119.132543 0.000020 0.047384 119.179927 109 B(5,6,7) = 119.541275 0.000043 0.112777 119.654052 110 B(5,6,42) = 120.169957 -0.000000 0.047324 120.217281 111 B(6,5,41) = 120.084720 0.000011 0.101935 120.186655 112 B(6,7,8) = 120.262256 -0.000024 -0.094185 120.168072 113 B(6,7,43) = 120.083142 -0.000012 -0.039753 120.043389 114 B(7,6,42) = 120.287190 -0.000043 -0.158670 120.128520 115 B(7,8,44) = 119.061220 0.000023 0.098784 119.160004 116 B(8,7,43) = 119.645552 0.000037 0.139177 119.784728 117 B(9,2,15) = 104.406350 -0.000069 -1.316068 103.090283 118 B(9,10,11) = 120.826746 -0.000031 0.042487 120.869232 119 B(9,10,45) = 120.277926 -0.000014 -0.124289 120.153637 120 B(9,14,13) = 120.727045 0.000039 0.176958 120.904003 121 B(9,14,49) = 119.624167 -0.000016 0.052599 119.676767 122 B(10,9,14) = 118.659671 -0.000016 -0.214434 118.445237 123 B(10,11,12) = 119.963391 0.000050 0.133051 120.096442 124 B(10,11,46) = 119.743196 -0.000001 0.020334 119.763530 125 B(11,10,45) = 118.894942 0.000045 0.081730 118.976672 126 B(11,12,13) = 119.750567 -0.000020 -0.113028 119.637540 127 B(11,12,47) = 120.103762 0.000020 0.071942 120.175704 128 B(12,11,46) = 120.293407 -0.000049 -0.153389 120.140018 129 B(12,13,14) = 120.071049 -0.000023 -0.023863 120.047186 130 B(12,13,48) = 120.150822 -0.000016 0.000237 120.151059 131 B(13,12,47) = 120.145635 0.000000 0.041049 120.186684 132 B(13,14,49) = 119.648666 -0.000023 -0.229531 119.419135 133 B(14,13,48) = 119.777887 0.000039 0.023676 119.801564 134 B(15,1,21) = 132.801041 -0.000205 -3.532362 129.268679 135 B(15,1,28) = 128.384942 -0.000274 -3.645116 124.739826 136 B(15,16,17) = 120.840259 0.000010 0.105502 120.945761 137 B(15,16,50) = 119.724960 -0.000035 -0.188722 119.536239 138 B(15,20,19) = 120.742554 -0.000004 0.099500 120.842054 139 B(15,20,54) = 120.209605 0.000009 -0.037546 120.172059 140 B(16,15,20) = 118.443005 0.000033 -0.057134 118.385871 141 B(16,17,18) = 119.916126 -0.000049 -0.066603 119.849523 142 B(16,17,51) = 119.813638 0.000031 0.071018 119.884656 143 B(17,16,50) = 119.423670 0.000026 0.092287 119.515957 144 B(17,18,19) = 120.026436 0.000052 0.011777 120.038213 145 B(17,18,52) = 120.025174 -0.000025 -0.010726 120.014448 146 B(18,17,51) = 120.266555 0.000018 -0.004373 120.262181 147 B(18,19,20) = 120.004740 -0.000043 -0.093280 119.911459 148 B(18,19,53) = 120.081768 0.000017 0.055842 120.137610 149 B(19,18,52) = 119.944105 -0.000027 -0.000224 119.943881 150 B(19,20,54) = 119.047287 -0.000006 -0.063470 118.983817 151 B(20,19,53) = 119.913412 0.000026 0.037295 119.950707 152 B(21,1,28) = 38.295422 -0.000074 -1.988594 36.306828 153 B(21,22,23) = 118.746038 0.000039 0.265576 119.011614 154 B(21,22,27) = 120.749008 -0.000056 -0.099687 120.649321 155 B(21,28,29) = 119.881267 -0.000174 -0.545356 119.335912 156 B(21,28,33) = 121.690037 0.000136 0.519173 122.209210 157 B(21,34,35) = 122.328126 0.000052 -0.356201 121.971926 158 B(21,34,39) = 119.049489 -0.000051 0.528880 119.578368 159 B(22,21,28) = 107.932366 -0.000067 0.008247 107.940613 160 B(22,21,34) = 104.945108 0.000019 -0.162796 104.782312 161 B(22,23,24) = 120.756749 -0.000007 -0.081917 120.674831 162 B(22,23,55) = 120.067070 -0.000007 0.046927 120.113997 163 B(22,27,26) = 120.789632 -0.000027 -0.023606 120.766026 164 B(22,27,59) = 120.146392 0.000000 -0.089936 120.056456 165 B(23,22,27) = 118.491281 0.000029 0.115623 118.606905 166 B(23,24,25) = 120.155577 -0.000014 -0.015030 120.140547 167 B(23,24,56) = 119.744594 0.000006 -0.069128 119.675466 168 B(24,23,55) = 119.147711 0.000014 0.042869 119.190580 169 B(24,25,26) = 119.542503 0.000041 0.094204 119.636707 170 B(24,25,57) = 120.192499 -0.000004 0.046907 120.239407 171 B(25,24,56) = 120.098871 0.000008 0.083671 120.182542 172 B(25,26,27) = 120.251828 -0.000021 -0.079839 120.171989 173 B(25,26,58) = 120.086099 -0.000014 -0.051474 120.034625 174 B(26,25,57) = 120.263403 -0.000037 -0.139671 120.123732 175 B(26,27,59) = 119.054335 0.000026 0.109845 119.164179 176 B(27,26,58) = 119.653152 0.000036 0.136426 119.789578 177 B(28,21,34) = 104.469021 -0.000068 -1.374550 103.094470 178 B(28,29,30) = 120.859990 0.000007 0.093758 120.953748 179 B(28,29,60) = 119.687993 -0.000028 -0.168005 119.519989 180 B(28,33,32) = 120.749390 -0.000005 0.100444 120.849834 181 B(28,33,64) = 120.182164 0.000015 -0.018569 120.163595 182 B(29,28,33) = 118.423298 0.000037 -0.049207 118.374090 183 B(29,30,31) = 119.910310 -0.000051 -0.061309 119.849001 184 B(29,30,61) = 119.842639 0.000026 0.054748 119.897387 185 B(30,29,60) = 119.440349 0.000022 0.083751 119.524100 186 B(30,31,32) = 120.019555 0.000056 0.014948 120.034503 187 B(30,31,62) = 120.026034 -0.000026 -0.006146 120.019887 188 B(31,30,61) = 120.243630 0.000024 0.006572 120.250202 189 B(31,32,33) = 120.010805 -0.000045 -0.098971 119.911834 190 B(31,32,63) = 120.052545 0.000024 0.071960 120.124505 191 B(32,31,62) = 119.949978 -0.000030 -0.007904 119.942074 192 B(32,33,64) = 119.067831 -0.000010 -0.083321 118.984510 193 B(33,32,63) = 119.936569 0.000020 0.026874 119.963443 194 B(34,35,36) = 120.836162 -0.000035 0.031051 120.867213 195 B(34,35,65) = 120.232573 -0.000002 -0.093053 120.139519 196 B(34,39,38) = 120.755768 0.000030 0.153968 120.909737 197 B(34,39,69) = 119.561775 -0.000000 0.090212 119.651986 198 B(35,34,39) = 118.619146 -0.000002 -0.179848 118.439298 199 B(35,36,37) = 119.997371 0.000039 0.107951 120.105322 200 B(35,36,66) = 119.768748 -0.000005 0.005337 119.774085 201 B(36,35,65) = 118.930849 0.000037 0.061932 118.992781 202 B(36,37,38) = 119.704494 -0.000003 -0.078350 119.626144 203 B(36,37,67) = 120.139001 0.000009 0.048462 120.187463 204 B(37,36,66) = 120.233876 -0.000034 -0.113293 120.120583 205 B(37,38,39) = 120.085381 -0.000028 -0.033454 120.051927 206 B(37,38,68) = 120.093425 -0.000002 0.035025 120.128450 207 B(38,37,67) = 120.156471 -0.000006 0.029853 120.186324 208 B(38,39,69) = 119.682322 -0.000030 -0.244161 119.438161 209 B(39,38,68) = 119.820967 0.000030 -0.001518 119.819449 210 D(1,2,3,4) = -101.337807 0.000023 1.273977 -100.063829 211 D(1,2,3,8) = 62.148897 0.000035 2.484350 64.633247 212 D(1,2,9,10) = 164.338917 -0.000009 -0.413459 163.925458 213 D(1,2,9,14) = -16.210300 -0.000014 -1.017507 -17.227806 214 D(1,2,15,16) = 46.847108 -0.000047 -3.586855 43.260253 215 D(1,2,15,20) = -132.468067 -0.000021 -1.059259 -133.527326 216 D(1,15,2,3) = 98.941404 0.000043 2.269454 101.210858 217 D(1,15,2,9) = -149.712336 0.000034 1.477507 -148.234829 218 D(1,15,16,17) = -144.701042 -0.000018 -0.483218 -145.184261 219 D(1,15,16,50) = 36.518529 -0.000025 -1.180156 35.338373 220 D(1,15,20,19) = 117.521526 -0.000004 -0.538991 116.982535 221 D(1,15,20,54) = -62.205155 0.000003 -0.283504 -62.488659 222 D(1,21,22,23) = -101.454950 0.000023 1.329261 -100.125688 223 D(1,21,22,27) = 62.163676 0.000035 2.511057 64.674733 224 D(1,21,28,29) = 46.746439 -0.000047 -3.450336 43.296103 225 D(1,21,28,33) = -132.394931 -0.000021 -0.986026 -133.380957 226 D(1,21,34,35) = 164.483766 -0.000008 -0.506851 163.976915 227 D(1,21,34,39) = -16.180360 -0.000013 -1.034991 -17.215350 228 D(1,28,21,22) = 99.024289 0.000043 2.189998 101.214287 229 D(1,28,21,34) = -149.663712 0.000034 1.405616 -148.258096 230 D(1,28,29,30) = -144.632565 -0.000018 -0.483165 -145.115730 231 D(1,28,29,60) = 36.616917 -0.000025 -1.195020 35.421897 232 D(1,28,33,32) = 117.270410 -0.000003 -0.400162 116.870249 233 D(1,28,33,64) = -62.441791 0.000004 -0.160473 -62.602264 234 D(2,1,15,16) = -140.564686 -0.000015 -2.486696 -143.051383 235 D(2,1,15,20) = 89.988854 -0.000018 -1.854361 88.134493 236 D(2,1,28,21) = -164.293058 0.000090 7.676811 -156.616247 237 D(2,1,28,29) = 55.120567 0.000075 5.278352 60.398919 238 D(2,1,28,33) = -74.130273 0.000071 5.793863 -68.336410 239 D(2,3,4,5) = 164.188146 0.000006 0.627749 164.815895 240 D(2,3,4,40) = -13.840400 0.000000 0.334406 -13.505995 241 D(2,3,8,7) = -164.708225 -0.000000 -0.257942 -164.966167 242 D(2,3,8,44) = 14.157125 -0.000005 -0.484273 13.672852 243 D(2,9,10,11) = 179.887070 -0.000008 -0.847923 179.039147 244 D(2,9,10,45) = -0.341463 -0.000008 -0.868397 -1.209860 245 D(2,9,14,13) = -179.778313 0.000008 0.862004 -178.916308 246 D(2,9,14,49) = 0.349184 0.000008 0.847292 1.196476 247 D(2,15,1,21) = -164.437432 0.000089 7.900527 -156.536905 248 D(2,15,1,28) = -113.563615 0.000018 2.620399 -110.943216 249 D(2,15,16,17) = -177.537139 0.000032 2.476487 -175.060652 250 D(2,15,16,50) = 3.682432 0.000025 1.779549 5.461981 251 D(2,15,20,19) = 177.736133 -0.000032 -2.351720 175.384413 252 D(2,15,20,54) = -1.990548 -0.000025 -2.096234 -4.086782 253 D(3,2,1,15) = -108.667654 0.000004 -0.786389 -109.454043 254 D(3,2,1,28) = -7.674453 -0.000067 -4.240419 -11.914872 255 D(3,2,9,10) = 37.003555 0.000002 1.040502 38.044057 256 D(3,2,9,14) = -143.545661 -0.000003 0.436454 -143.109207 257 D(3,2,15,16) = 145.788512 -0.000004 -1.317401 144.471112 258 D(3,2,15,20) = -33.526663 0.000021 1.210195 -32.316468 259 D(3,4,5,6) = 0.395942 -0.000007 -0.202314 0.193628 260 D(3,4,5,41) = -179.241900 -0.000003 -0.116904 -179.358804 261 D(3,8,7,6) = 1.303292 -0.000012 -0.702248 0.601044 262 D(3,8,7,43) = -179.790065 -0.000005 -0.318682 -180.108747 263 D(4,3,2,9) = 51.145481 -0.000021 -1.200323 49.945158 264 D(4,3,2,15) = 162.090736 -0.000043 -2.761296 159.329440 265 D(4,3,8,7) = -1.179825 0.000012 0.969951 -0.209874 266 D(4,3,8,44) = 177.685525 0.000007 0.743620 178.429145 267 D(4,5,6,7) = -0.288724 0.000007 0.484778 0.196054 268 D(4,5,6,42) = -179.833039 0.000004 0.168800 -179.664238 269 D(5,4,3,8) = 0.331536 -0.000003 -0.518964 -0.187428 270 D(5,6,7,8) = -0.554287 0.000002 -0.036726 -0.591013 271 D(5,6,7,43) = -179.456124 -0.000005 -0.423252 -179.879376 272 D(6,5,4,40) = 178.442716 -0.000001 0.088499 178.531215 273 D(6,7,8,44) = -177.574260 -0.000007 -0.475955 -178.050215 274 D(7,6,5,41) = 179.347967 0.000003 0.398262 179.746229 275 D(8,3,2,9) = -145.367816 -0.000009 0.010050 -145.357766 276 D(8,3,2,15) = -34.422561 -0.000031 -1.550923 -35.973484 277 D(8,3,4,40) = -177.697010 -0.000008 -0.812308 -178.509318 278 D(8,7,6,42) = 178.989483 0.000005 0.279921 179.269405 279 D(9,2,1,15) = 122.065618 0.000017 0.810981 122.876598 280 D(9,2,1,28) = -136.941181 -0.000054 -2.643049 -139.584230 281 D(9,2,15,16) = -102.865228 -0.000013 -2.109348 -104.974575 282 D(9,2,15,20) = 77.819597 0.000013 0.418248 78.237845 283 D(9,10,11,12) = -0.216270 0.000000 0.037541 -0.178729 284 D(9,10,11,46) = 179.756274 0.000001 0.099824 179.856098 285 D(9,14,13,12) = -0.037506 -0.000001 -0.086213 -0.123719 286 D(9,14,13,48) = -179.859199 -0.000001 -0.105718 -179.964917 287 D(10,9,2,15) = -76.453798 0.000024 1.614753 -74.839045 288 D(10,9,14,13) = -0.307250 0.000003 0.278351 -0.028899 289 D(10,9,14,49) = 179.820246 0.000003 0.263639 180.083885 290 D(10,11,12,13) = -0.135927 0.000002 0.159070 0.023144 291 D(10,11,12,47) = 179.795192 0.000001 0.130323 179.925515 292 D(11,10,9,14) = 0.434392 -0.000003 -0.254453 0.179939 293 D(11,12,13,14) = 0.261647 -0.000001 -0.135329 0.126318 294 D(11,12,13,48) = -179.917330 -0.000001 -0.115713 -180.033044 295 D(12,11,10,45) = -179.990847 0.000000 0.058240 -179.932607 296 D(12,13,14,49) = 179.834966 -0.000001 -0.071182 179.763784 297 D(13,12,11,46) = 179.891682 0.000001 0.096502 179.988184 298 D(14,9,2,15) = 102.996986 0.000019 1.010705 104.007691 299 D(14,9,10,45) = -179.794142 -0.000003 -0.274926 -180.069068 300 D(14,13,12,47) = -179.669442 -0.000001 -0.106601 -179.776043 301 D(15,1,21,22) = -7.559958 -0.000066 -4.405273 -11.965230 302 D(15,1,21,28) = 101.119146 -0.000070 -3.626285 97.492861 303 D(15,1,21,34) = -136.654646 -0.000055 -2.788161 -139.442807 304 D(15,1,28,21) = -113.297404 0.000018 2.376863 -110.920541 305 D(15,1,28,29) = 106.116221 0.000002 -0.021596 106.094625 306 D(15,1,28,33) = -23.134618 -0.000002 0.493915 -22.640703 307 D(15,2,1,28) = 100.993201 -0.000071 -3.454030 97.539172 308 D(15,16,17,18) = -0.695084 -0.000002 -0.165529 -0.860613 309 D(15,16,17,51) = -179.999092 -0.000003 -0.169446 -180.168538 310 D(15,20,19,18) = 0.278336 -0.000000 -0.236745 0.041592 311 D(15,20,19,53) = -179.824842 0.000004 0.038333 -179.786509 312 D(16,15,1,21) = 54.997881 0.000074 5.413831 60.411712 313 D(16,15,1,28) = 105.871698 0.000003 0.133703 106.005401 314 D(16,15,20,19) = -1.589241 -0.000006 0.154050 -1.435191 315 D(16,15,20,54) = 178.684078 0.000001 0.409537 179.093614 316 D(16,17,18,19) = -0.657149 -0.000005 0.080684 -0.576465 317 D(16,17,18,52) = -179.903693 -0.000001 0.004072 -179.899620 318 D(17,16,15,20) = 1.799314 0.000007 0.047410 1.846724 319 D(17,18,19,20) = 0.864297 0.000006 0.117353 0.981650 320 D(17,18,19,53) = -179.032350 0.000002 -0.158224 -179.190574 321 D(18,17,16,50) = 178.088979 0.000005 0.527879 178.616858 322 D(18,19,20,54) = -179.991847 -0.000007 -0.489178 -180.481026 323 D(19,18,17,51) = 178.643670 -0.000003 0.085145 178.728814 324 D(20,15,1,21) = -74.448578 0.000071 6.046166 -68.402412 325 D(20,15,1,28) = -23.574761 -0.000000 0.766039 -22.808723 326 D(20,15,16,50) = -176.981115 0.000000 -0.649528 -177.630643 327 D(20,19,18,52) = -179.888544 0.000002 0.193830 -179.694714 328 D(21,1,28,29) = -140.586375 -0.000015 -2.398459 -142.984834 329 D(21,1,28,33) = 90.162785 -0.000020 -1.882948 88.279838 330 D(21,22,23,24) = 164.319176 0.000006 0.616872 164.936048 331 D(21,22,23,55) = -13.723520 0.000000 0.323508 -13.400011 332 D(21,22,27,26) = -164.831543 -0.000000 -0.259887 -165.091430 333 D(21,22,27,59) = 14.028256 -0.000005 -0.459319 13.568937 334 D(21,28,29,30) = -177.397490 0.000032 2.422756 -174.974735 335 D(21,28,29,60) = 3.851991 0.000024 1.710901 5.562892 336 D(21,28,33,32) = 177.563335 -0.000032 -2.298545 175.264791 337 D(21,28,33,64) = -2.148866 -0.000025 -2.058856 -4.207722 338 D(21,34,35,36) = 179.797638 -0.000008 -0.789201 179.008437 339 D(21,34,35,65) = -0.439590 -0.000008 -0.808283 -1.247873 340 D(21,34,39,38) = -179.694650 0.000008 0.803933 -178.890717 341 D(21,34,39,69) = 0.439408 0.000008 0.794578 1.233986 342 D(22,21,1,28) = -108.679104 0.000004 -0.778987 -109.458091 343 D(22,21,28,29) = 145.770728 -0.000004 -1.260338 144.510389 344 D(22,21,28,33) = -33.370642 0.000021 1.203972 -32.166671 345 D(22,21,34,35) = 37.305775 0.000002 0.995916 38.301691 346 D(22,21,34,39) = -143.358351 -0.000003 0.467776 -142.890575 347 D(22,23,24,25) = 0.398329 -0.000007 -0.198936 0.199393 348 D(22,23,24,56) = -179.246018 -0.000003 -0.118075 -179.364094 349 D(22,27,26,25) = 1.292794 -0.000012 -0.677448 0.615346 350 D(22,27,26,58) = -179.792717 -0.000005 -0.301467 -180.094183 351 D(23,22,21,28) = 161.863596 -0.000042 -2.737224 159.126372 352 D(23,22,21,34) = 50.874596 -0.000020 -1.121786 49.752810 353 D(23,22,27,26) = -1.172108 0.000012 0.941444 -0.230664 354 D(23,22,27,59) = 177.687691 0.000007 0.742013 178.429703 355 D(23,24,25,26) = -0.293634 0.000007 0.477089 0.183455 356 D(23,24,25,57) = -179.835402 0.000004 0.161698 -179.673704 357 D(24,23,22,27) = 0.327701 -0.000002 -0.504295 -0.176594 358 D(24,25,26,27) = -0.545308 0.000002 -0.042957 -0.588265 359 D(24,25,26,58) = -179.455076 -0.000005 -0.421912 -179.876988 360 D(25,24,23,55) = 178.458798 -0.000001 0.091856 178.550654 361 D(25,26,27,59) = -177.579286 -0.000007 -0.477542 -178.056828 362 D(26,25,24,56) = 179.349446 0.000003 0.395266 179.744711 363 D(27,22,21,28) = -34.517779 -0.000030 -1.555429 -36.073207 364 D(27,22,21,34) = -145.506778 -0.000008 0.060009 -145.446769 365 D(27,22,23,55) = -177.714995 -0.000008 -0.797659 -178.512654 366 D(27,26,25,57) = 178.996129 0.000005 0.272932 179.269061 367 D(28,1,21,34) = 122.226208 0.000015 0.838124 123.064332 368 D(28,21,34,35) = -76.146760 0.000023 1.589728 -74.557032 369 D(28,21,34,39) = 103.189114 0.000019 1.061588 104.250702 370 D(28,29,30,31) = -0.649742 -0.000002 -0.175827 -0.825569 371 D(28,29,30,61) = -179.978593 -0.000004 -0.176945 -180.155538 372 D(28,33,32,31) = 0.290169 -0.000000 -0.234790 0.055379 373 D(28,33,32,63) = -179.813159 0.000004 0.038129 -179.775030 374 D(29,28,21,34) = -102.917273 -0.000013 -2.044720 -104.961993 375 D(29,28,33,32) = -1.590138 -0.000006 0.147239 -1.442899 376 D(29,28,33,64) = 178.697661 0.000001 0.386927 179.084588 377 D(29,30,31,32) = -0.691609 -0.000004 0.086182 -0.605427 378 D(29,30,31,62) = -179.925345 -0.000001 0.004302 -179.921043 379 D(30,29,28,33) = 1.771758 0.000007 0.058187 1.829945 380 D(30,31,32,33) = 0.870428 0.000006 0.115974 0.986402 381 D(30,31,32,63) = -179.026123 0.000002 -0.157342 -179.183465 382 D(31,30,29,60) = 178.103836 0.000005 0.532945 178.636782 383 D(31,32,33,64) = -179.994464 -0.000007 -0.471519 -180.465983 384 D(32,31,30,61) = 178.634520 -0.000003 0.087628 178.722148 385 D(33,28,21,34) = 77.941357 0.000013 0.419590 78.360947 386 D(33,28,29,60) = -176.978760 -0.000000 -0.653668 -177.632428 387 D(33,32,31,62) = -179.895249 0.000002 0.197803 -179.697446 388 D(34,35,36,37) = -0.227288 0.000000 0.046435 -0.180853 389 D(34,35,36,66) = 179.747696 0.000001 0.107041 179.854736 390 D(34,39,38,37) = -0.022463 -0.000001 -0.090496 -0.112960 391 D(34,39,38,68) = -179.849185 -0.000001 -0.112039 -179.961224 392 D(35,34,39,38) = -0.333941 0.000003 0.293017 -0.040924 393 D(35,34,39,69) = 179.800117 0.000003 0.283662 180.083779 394 D(35,36,37,38) = -0.137156 0.000002 0.160949 0.023793 395 D(35,36,37,67) = 179.796367 0.000001 0.132104 179.928471 396 D(36,35,34,39) = 0.459023 -0.000003 -0.271394 0.187629 397 D(36,37,38,39) = 0.260859 -0.000001 -0.139456 0.121402 398 D(36,37,38,68) = -179.912895 -0.000001 -0.117911 -180.030806 399 D(37,36,35,65) = -179.993099 0.000001 0.065664 -179.927436 400 D(37,38,39,69) = 179.843318 -0.000001 -0.080717 179.762601 401 D(38,37,36,66) = 179.887978 0.000001 0.100102 179.988080 402 D(39,34,35,65) = -179.778205 -0.000003 -0.290477 -180.068682 403 D(39,38,37,67) = -179.672653 -0.000001 -0.110624 -179.783277 404 D(40,4,5,41) = -1.195126 0.000002 0.173909 -1.021217 405 D(41,5,6,42) = -0.196348 0.000000 0.082284 -0.114064 406 D(42,6,7,43) = 0.087647 -0.000002 -0.106605 -0.018958 407 D(43,7,8,44) = 1.332383 -0.000000 -0.092389 1.239994 408 D(45,10,11,46) = -0.018303 0.000001 0.120524 0.102220 409 D(46,11,12,47) = -0.177200 0.000001 0.067755 -0.109444 410 D(47,12,13,48) = 0.151581 -0.000001 -0.086985 0.064596 411 D(48,13,14,49) = 0.013273 -0.000001 -0.090687 -0.077414 412 D(50,16,17,51) = -1.215029 0.000004 0.523962 -0.691067 413 D(51,17,18,52) = -0.602874 0.000001 0.008533 -0.594341 414 D(52,18,19,53) = 0.214809 -0.000002 -0.081747 0.133062 415 D(53,19,20,54) = -0.095025 -0.000003 -0.214101 -0.309126 416 D(55,23,24,56) = -1.185550 0.000002 0.172717 -1.012833 417 D(56,24,25,57) = -0.192322 0.000000 0.079875 -0.112447 418 D(57,25,26,58) = 0.086361 -0.000002 -0.106023 -0.019662 419 D(58,26,27,59) = 1.335203 -0.000000 -0.101560 1.233643 420 D(60,29,30,61) = -1.225015 0.000004 0.531828 -0.693187 421 D(61,30,31,62) = -0.599217 0.000001 0.005749 -0.593468 422 D(62,31,32,63) = 0.208200 -0.000002 -0.075513 0.132687 423 D(63,32,33,64) = -0.097792 -0.000003 -0.198600 -0.296392 424 D(65,35,36,66) = -0.018116 0.000001 0.126269 0.108153 425 D(66,36,37,67) = -0.178498 0.000001 0.071256 -0.107242 426 D(67,37,38,68) = 0.153593 -0.000001 -0.089078 0.064515 427 D(68,38,39,69) = 0.016596 -0.000001 -0.102260 -0.085663 428 R(1,5) = 4.805763 0.018460 0.048742 4.854505 429 R(1,6) = 5.067041 0.024630 0.058426 5.125467 430 R(1,7) = 4.459398 0.039883 0.073046 4.532444 431 R(1,18) = 5.188936 0.058261 0.100388 5.289324 432 R(1,24) = 4.810682 0.018337 0.044569 4.855251 433 R(1,25) = 5.072429 0.024300 0.054517 5.126946 434 R(1,26) = 4.463920 0.039353 0.069749 4.533669 435 R(1,31) = 5.188044 0.058661 0.103445 5.291489 436 R(3,29) = 3.899468 0.027465 0.066578 3.966046 437 R(4,10) = 3.426404 -0.003923 -0.011044 3.415360 438 R(5,30) = 3.797777 0.009494 0.036344 3.834122 439 R(6,30) = 3.405109 0.002866 0.015523 3.420632 440 R(7,29) = 3.788432 0.005422 0.020974 3.809406 441 R(7,30) = 3.494122 0.009026 0.019677 3.513799 442 R(7,31) = 3.749011 -0.008267 -0.016493 3.732517 443 R(8,20) = 3.242648 0.003169 0.012935 3.255583 444 R(8,29) = 3.737774 0.019878 0.049258 3.787032 445 R(16,22) = 3.895308 0.027619 0.067136 3.962444 446 R(16,26) = 3.788662 0.005248 0.020381 3.809043 447 R(16,27) = 3.735288 0.019589 0.048671 3.783959 448 R(17,24) = 3.797904 0.009214 0.036976 3.834879 449 R(17,25) = 3.406709 0.003153 0.015577 3.422285 450 R(17,26) = 3.494365 0.008918 0.018918 3.513282 451 R(18,26) = 3.750026 -0.008192 -0.016361 3.733665 452 R(23,35) = 3.424811 -0.004083 -0.009980 3.414831 453 R(27,33) = 3.243984 0.002787 0.012390 3.256374 --------------------------------------------------------------------------- Successfully symmetrized geometry. ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). --------------------------------------------------------------------------------------------- Step Total Energy Delta E MAX Force RMS Force MAX Disp RMS Disp --------------------------------------------------------------------------------------------- Convergence Criteria 1.00e-06 * 3.00e-04 * o 1.20e-03 * o --------------------------------------------------------------------------------------------- 3 -6926.91510033 -2.47e-02 1.05e-02 1.46e-03 o 2.26e-01 3.47e-02 o ~ --------------------------------------------------------------------------------------------- Writing optimization data to binary file. Structure for next step: Cartesian Geometry (in Angstrom) PD -0.2343824663 0.4816831401 -0.7408561183 P 1.3862836550 1.7511716109 0.0779980904 C 0.7565024739 1.9102561105 1.7890811312 C 0.0832114606 3.0698959357 2.1544887152 C -0.6734208860 3.1124101826 3.3153412825 C -0.7625137048 1.9961165046 4.1272010041 C -0.0872340123 0.8352523347 3.7753793439 C 0.6582244740 0.7915935678 2.6166772881 C 2.3109786796 3.3110607820 -0.2292965784 C 3.0830099312 3.9186504509 0.7596748839 C 3.7866957428 5.0840639391 0.4970803764 C 3.7323892079 5.6608982053 -0.7648210924 C 2.9713026183 5.0656388164 -1.7582548023 C 2.2653682624 3.8993689865 -1.4892013398 C 2.6973562525 0.4876442514 0.0775465485 C 2.8361185495 -0.3548330695 -1.0242922617 C 3.7536947478 -1.3906142686 -1.0169834831 C 4.5615421436 -1.5882173462 0.0907494769 C 4.4589293734 -0.7439680856 1.1824033579 C 3.5327912160 0.2868912120 1.1741242008 P -1.6456692890 -1.2207136468 -0.8904226154 C -0.4299328874 -2.5814674165 -0.7486672454 C -0.0076924367 -3.2307804401 -1.9022566998 C 1.1192020854 -4.0379379391 -1.8872850873 C 1.8354598321 -4.2088122489 -0.7166996103 C 1.4175135722 -3.5709604621 0.4429821176 C 0.3015975201 -2.7619287129 0.4249957342 C -2.4453922897 -1.0120846767 0.7314455781 C -2.7976916244 0.2667547832 1.1596949496 C -3.3121224627 0.4763881974 2.4270108116 C -3.4982734901 -0.5975493758 3.2818456941 C -3.1820116786 -1.8781922996 2.8640749397 C -2.6596738564 -2.0824645686 1.5968189248 C -2.9954206731 -1.9044186699 -1.9356233699 C -3.4215088656 -3.2264303702 -1.8191467027 C -4.4552507154 -3.7124277912 -2.6048379968 C -5.0845256601 -2.8800300401 -3.5205865129 C -4.6730744182 -1.5627154220 -3.6443572472 C -3.6345513330 -1.0811766695 -2.8567810124 H 0.1230084592 3.9456661911 1.5173430328 H -1.2001629473 4.0215761334 3.5794986295 H -1.3573584443 2.0259762472 5.0312622502 H -0.1541868743 -0.0431651190 4.4054798390 H 1.1517317530 -0.1307666091 2.3419904219 H 3.1374123567 3.4845723542 1.7512935117 H 4.3793138588 5.5424610266 1.2797375445 H 4.2808476877 6.5723200087 -0.9711064649 H 2.9225785918 5.5089479588 -2.7457679759 H 1.6696485764 3.4440451737 -2.2734352533 H 2.2236767343 -0.1915490346 -1.9009391444 H 3.8451811113 -2.0359351906 -1.8807055268 H 5.2817066201 -2.3970248268 0.0986873020 H 5.0987135168 -0.8889654569 2.0438101966 H 3.4598944964 0.9332824240 2.0389698459 H -0.5437113472 -3.0887762818 -2.8332101102 H 1.4397839030 -4.5282105551 -2.7983376900 H 2.7186805724 -4.8345263655 -0.7044235875 H 1.9747203596 -3.6986707198 1.3627915543 H 0.0088431272 -2.2478260003 1.3300686400 H -2.6752123878 1.1061926520 0.4885363341 H -3.5775566504 1.4766752351 2.7426416666 H -3.9019230299 -0.4367980702 4.2739047050 H -3.3393278412 -2.7202394920 3.5263492966 H -2.4105738093 -3.0892998687 1.2883808594 H -2.9422434429 -3.8921882360 -1.1110856576 H -4.7705884220 -4.7436113114 -2.5013221168 H -5.8918130584 -3.2587842840 -4.1361335158 H -5.1580557908 -0.9062062864 -4.3566572173 H -3.3179005021 -0.0492278739 -2.9646315436 -------------------------- OPTKING Finished Execution -------------------------- Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: PD -0.225078325895 0.463475189314 -0.714187062352 P 1.395587801802 1.732963665100 0.104667149524 C 0.765806618216 1.892048165312 1.815750197004 C 0.092515602240 3.051687995040 2.181157782469 C -0.664116747272 3.094202242131 3.342010354386 C -0.753209566478 1.977908559790 4.153870079159 C -0.077929871276 0.817044385302 3.802048417513 C 0.667528617890 0.773385618251 2.643346357230 C 2.320282830068 3.292852842314 -0.202627520465 C 3.092314084675 3.900442513573 0.786343945662 C 3.795999899072 5.065856006417 0.523749437147 C 3.741693363904 5.642690274902 -0.738152036565 C 2.980606771290 5.047430883589 -1.731585750415 C 2.274672412657 3.881161049166 -1.462532286851 C 2.706660404484 0.469436300586 0.104215607593 C 2.845422702020 -0.373041023551 -0.997623206913 C 3.762998903880 -1.408822226763 -0.990314428324 C 4.570846302872 -1.606425305089 0.117418536041 C 4.468233532284 -0.762176041260 1.209072421368 C 3.542095371196 0.268683260465 1.200793264275 P -1.636365154091 -1.238921604310 -0.863753560077 C -0.420628747766 -2.599675379324 -0.721998189507 C 0.001611704613 -3.248988405541 -1.875587648424 C 1.128506231129 -4.056145907711 -1.860616035859 C 1.844763980636 -4.227020218178 -0.690030554311 C 1.426817719137 -3.589168428865 0.469651178114 C 0.310901662597 -2.780136676424 0.451664794657 C -2.436088157921 -1.030292633411 0.758114639790 C -2.788387494005 0.248546831565 1.186364012951 C -3.302818334355 0.458180246541 2.453679879912 C -3.488969362541 -0.615757330794 3.308514765810 C -3.172707549709 -1.896400259641 2.890744009730 C -2.650369725494 -2.100672529441 1.623487989901 C -2.986116543484 -1.922626630065 -1.908954318647 C -3.412204737656 -3.244638335615 -1.792477651033 C -4.445946591550 -3.730635758474 -2.578168948269 C -5.075221538747 -2.898238004089 -3.493917467890 C -4.663770295177 -1.580923380804 -3.617688202678 C -3.625247205928 -1.099384626402 -2.830111964827 H 0.132312600984 3.927458253868 1.544012097542 H -1.190858810646 4.003368196517 3.606167702369 H -1.348054308272 2.007768302462 5.057931328742 H -0.144882733517 -0.061373071817 4.432148915095 H 1.161035898860 -0.148974562283 2.368659489959 H 3.146716510379 3.466364415185 1.777962577362 H 4.388618017356 5.524253095720 1.306406608300 H 4.290151845866 6.554112081860 -0.944437409913 H 2.931882744612 5.490740027753 -2.719098927866 H 1.678952724278 3.425837234545 -2.246766203370 H 2.232980884434 -0.209756988069 -1.874270093089 H 3.854485267797 -2.054143151279 -1.854036475398 H 5.291010782228 -2.415232788920 0.125356361244 H 5.108017678169 -0.907173413085 2.070479263425 H 3.469198651365 0.915074475022 2.065638912682 H -0.534407207948 -3.106984246590 -2.806541062528 H 1.449088049963 -4.546418525584 -2.771668642228 H 2.727984724461 -4.852734337226 -0.677754531482 H 1.984024508718 -3.716878687052 1.389460618503 H 0.018147268576 -2.266033961824 1.356737704013 H -2.665908256936 1.087984703657 0.515205394857 H -3.568252523160 1.458467288184 2.769310736213 H -3.892618903894 -0.455006024610 4.300573780568 H -3.330023713012 -2.738447455420 3.553018369284 H -2.401269677412 -3.107507833517 1.315049923328 H -2.932939313100 -3.910396203979 -1.084416603152 H -4.761284299374 -4.761819282697 -2.474653067856 H -5.882508940183 -3.276992249534 -4.109464473212 H -5.148751669692 -0.924414242691 -4.329988175654 H -3.308596373804 -0.067435826818 -2.937962496440 gradient() will perform analytic gradient computation. *** tstart() called on ubuntu-thore *** at Fri Nov 1 23:30:26 2019 => Loading Basis Set <= Name: STO-3G Role: ORBITAL Keyword: BASIS atoms 1 entry PD line 873 file /home/ubuntu/psi4conda/share/psi4/basis/sto-3g.gbs atoms 2, 21 entry P line 167 file /home/ubuntu/psi4conda/share/psi4/basis/sto-3g.gbs atoms 3-20, 22-39 entry C line 61 file /home/ubuntu/psi4conda/share/psi4/basis/sto-3g.gbs atoms 40-69 entry H line 19 file /home/ubuntu/psi4conda/share/psi4/basis/sto-3g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UHF Reference 8 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- PD -0.225078325895 0.463475189314 -0.714187062352 105.903480400000 P 1.395587801802 1.732963665100 0.104667149524 30.973761998420 C 0.765806618216 1.892048165312 1.815750197004 12.000000000000 C 0.092515602240 3.051687995040 2.181157782469 12.000000000000 C -0.664116747272 3.094202242131 3.342010354386 12.000000000000 C -0.753209566478 1.977908559790 4.153870079159 12.000000000000 C -0.077929871276 0.817044385302 3.802048417513 12.000000000000 C 0.667528617890 0.773385618251 2.643346357230 12.000000000000 C 2.320282830068 3.292852842314 -0.202627520465 12.000000000000 C 3.092314084675 3.900442513573 0.786343945662 12.000000000000 C 3.795999899072 5.065856006417 0.523749437147 12.000000000000 C 3.741693363904 5.642690274902 -0.738152036565 12.000000000000 C 2.980606771290 5.047430883589 -1.731585750415 12.000000000000 C 2.274672412657 3.881161049166 -1.462532286851 12.000000000000 C 2.706660404484 0.469436300586 0.104215607593 12.000000000000 C 2.845422702020 -0.373041023551 -0.997623206913 12.000000000000 C 3.762998903880 -1.408822226763 -0.990314428324 12.000000000000 C 4.570846302872 -1.606425305089 0.117418536041 12.000000000000 C 4.468233532284 -0.762176041260 1.209072421368 12.000000000000 C 3.542095371196 0.268683260465 1.200793264275 12.000000000000 P -1.636365154091 -1.238921604310 -0.863753560077 30.973761998420 C -0.420628747766 -2.599675379324 -0.721998189507 12.000000000000 C 0.001611704613 -3.248988405541 -1.875587648424 12.000000000000 C 1.128506231129 -4.056145907711 -1.860616035859 12.000000000000 C 1.844763980636 -4.227020218178 -0.690030554311 12.000000000000 C 1.426817719137 -3.589168428865 0.469651178114 12.000000000000 C 0.310901662597 -2.780136676424 0.451664794657 12.000000000000 C -2.436088157921 -1.030292633411 0.758114639790 12.000000000000 C -2.788387494005 0.248546831565 1.186364012951 12.000000000000 C -3.302818334355 0.458180246541 2.453679879912 12.000000000000 C -3.488969362541 -0.615757330794 3.308514765810 12.000000000000 C -3.172707549709 -1.896400259641 2.890744009730 12.000000000000 C -2.650369725494 -2.100672529441 1.623487989901 12.000000000000 C -2.986116543484 -1.922626630065 -1.908954318647 12.000000000000 C -3.412204737656 -3.244638335615 -1.792477651033 12.000000000000 C -4.445946591550 -3.730635758474 -2.578168948269 12.000000000000 C -5.075221538747 -2.898238004089 -3.493917467890 12.000000000000 C -4.663770295177 -1.580923380804 -3.617688202678 12.000000000000 C -3.625247205928 -1.099384626402 -2.830111964827 12.000000000000 H 0.132312600984 3.927458253868 1.544012097542 1.007825032230 H -1.190858810646 4.003368196517 3.606167702369 1.007825032230 H -1.348054308272 2.007768302462 5.057931328742 1.007825032230 H -0.144882733517 -0.061373071817 4.432148915095 1.007825032230 H 1.161035898860 -0.148974562283 2.368659489959 1.007825032230 H 3.146716510379 3.466364415185 1.777962577362 1.007825032230 H 4.388618017356 5.524253095720 1.306406608300 1.007825032230 H 4.290151845866 6.554112081860 -0.944437409913 1.007825032230 H 2.931882744612 5.490740027753 -2.719098927866 1.007825032230 H 1.678952724278 3.425837234545 -2.246766203370 1.007825032230 H 2.232980884434 -0.209756988069 -1.874270093089 1.007825032230 H 3.854485267797 -2.054143151279 -1.854036475398 1.007825032230 H 5.291010782228 -2.415232788920 0.125356361244 1.007825032230 H 5.108017678169 -0.907173413085 2.070479263425 1.007825032230 H 3.469198651365 0.915074475022 2.065638912682 1.007825032230 H -0.534407207948 -3.106984246590 -2.806541062528 1.007825032230 H 1.449088049963 -4.546418525584 -2.771668642228 1.007825032230 H 2.727984724461 -4.852734337226 -0.677754531482 1.007825032230 H 1.984024508718 -3.716878687052 1.389460618503 1.007825032230 H 0.018147268576 -2.266033961824 1.356737704013 1.007825032230 H -2.665908256936 1.087984703657 0.515205394857 1.007825032230 H -3.568252523160 1.458467288184 2.769310736213 1.007825032230 H -3.892618903894 -0.455006024610 4.300573780568 1.007825032230 H -3.330023713012 -2.738447455420 3.553018369284 1.007825032230 H -2.401269677412 -3.107507833517 1.315049923328 1.007825032230 H -2.932939313100 -3.910396203979 -1.084416603152 1.007825032230 H -4.761284299374 -4.761819282697 -2.474653067856 1.007825032230 H -5.882508940183 -3.276992249534 -4.109464473212 1.007825032230 H -5.148751669692 -0.924414242691 -4.329988175654 1.007825032230 H -3.308596373804 -0.067435826818 -2.937962496440 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.00399 B = 0.00222 C = 0.00201 [cm^-1] Rotational constants: A = 119.64309 B = 66.53748 C = 60.22435 [MHz] Nuclear repulsion = 6023.429267870539661 Charge = 0 Multiplicity = 1 Electrons = 322 Nalpha = 161 Nbeta = 161 ==> Algorithm <== SCF Algorithm Type is DIRECT. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: STO-3G Blend: STO-3G Number of shells: 159 Number of basis function: 255 Number of Cartesian functions: 257 Spherical Harmonics?: true Max angular momentum: 2 => Loading Basis Set <= Name: (STO-3G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1 entry PD line 4263 file /home/ubuntu/psi4conda/share/psi4/basis/def2-svp-jkfit.gbs atoms 2, 21 entry P line 825 file /home/ubuntu/psi4conda/share/psi4/basis/def2-svp-jkfit.gbs atoms 3-20, 22-39 entry C line 203 file /home/ubuntu/psi4conda/share/psi4/basis/def2-svp-jkfit.gbs atoms 40-69 entry H line 23 file /home/ubuntu/psi4conda/share/psi4/basis/def2-svp-jkfit.gbs => Loading Basis Set <= Name: STO-3G Role: ORBITAL Keyword: BASIS atoms 1 entry PD line 873 file /home/ubuntu/psi4conda/share/psi4/basis/sto-3g.gbs atoms 2, 21 entry P line 167 file /home/ubuntu/psi4conda/share/psi4/basis/sto-3g.gbs atoms 3-20, 22-39 entry C line 61 file /home/ubuntu/psi4conda/share/psi4/basis/sto-3g.gbs atoms 40-69 entry H line 19 file /home/ubuntu/psi4conda/share/psi4/basis/sto-3g.gbs Reading orbitals from file 180, no projection. Starting with a DF guess... ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 255 255 0 0 0 0 ------------------------------------------------------- Total 255 255 161 161 161 0 ------------------------------------------------------- ==> Integral Setup <== DFHelper Memory: AOs need 1.506 GiB; user supplied 5.588 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 8 Memory [MiB]: 5722 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 24.1722 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (STO-3G AUX) Blend: DEF2-SVP-JKFIT Number of shells: 1205 Number of basis function: 3751 Number of Cartesian functions: 4498 Spherical Harmonics?: true Max angular momentum: 6 Minimum eigenvalue in the overlap matrix is 1.6706096960E-01. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UHF iter 0: -6962.44312935602647 -6.96244e+03 2.94400e-03 @DF-UHF iter 1: -6962.46391133798170 -2.07820e-02 4.06509e-04 DIIS @DF-UHF iter 2: -6962.46913317071812 -5.22183e-03 2.70036e-04 DIIS @DF-UHF iter 3: -6962.47410125712486 -4.96809e-03 8.90755e-05 DIIS @DF-UHF iter 4: -6962.47571666473959 -1.61541e-03 5.96159e-05 DIIS @DF-UHF iter 5: -6962.47662451423093 -9.07849e-04 5.23545e-05 DIIS @DF-UHF iter 6: -6962.47829831796116 -1.67380e-03 4.35857e-05 DIIS @DF-UHF iter 7: -6962.47986865783605 -1.57034e-03 3.47363e-05 DIIS @DF-UHF iter 8: -6962.48108734617563 -1.21869e-03 2.22579e-05 DIIS @DF-UHF iter 9: -6962.48154348158278 -4.56135e-04 1.34194e-05 DIIS @DF-UHF iter 10: -6962.48167397483485 -1.30493e-04 9.21286e-06 DIIS @DF-UHF iter 11: -6962.48173784408573 -6.38693e-05 5.94258e-06 DIIS @DF-UHF iter 12: -6962.48176268689349 -2.48428e-05 6.38885e-06 DIIS @DF-UHF iter 13: -6962.48176039315877 2.29373e-06 5.81572e-06 DIIS @DF-UHF iter 14: -6962.48175335282940 7.04033e-06 3.74089e-06 DIIS @DF-UHF iter 15: -6962.48175984907721 -6.49625e-06 1.87661e-06 DIIS @DF-UHF iter 16: -6962.48176088313267 -1.03406e-06 7.16907e-07 DIIS @DF-UHF iter 17: -6962.48176109109772 -2.07965e-07 3.98080e-07 DIIS @DF-UHF iter 18: -6962.48176113082445 -3.97267e-08 2.82521e-07 DIIS @DF-UHF iter 19: -6962.48176115758906 -2.67646e-08 2.36229e-07 DIIS @DF-UHF iter 20: -6962.48176117695039 -1.93613e-08 2.36374e-07 DIIS @DF-UHF iter 21: -6962.48176117507683 1.87356e-09 2.36773e-07 DIIS @DF-UHF iter 22: -6962.48176117449839 5.78439e-10 2.36981e-07 DIIS @DF-UHF iter 23: -6962.48176117414550 3.52884e-10 2.36031e-07 DIIS @DF-UHF iter 24: -6962.48176117103867 3.10683e-09 2.34771e-07 DIIS @DF-UHF iter 25: -6962.48176116993272 1.10595e-09 2.35223e-07 DIIS @DF-UHF iter 26: -6962.48176117191542 -1.98270e-09 2.35347e-07 DIIS @DF-UHF iter 27: -6962.48176117163894 2.76486e-10 2.35977e-07 DIIS @DF-UHF iter 28: -6962.48176116875766 2.88128e-09 2.35120e-07 DIIS @DF-UHF iter 29: -6962.48176116618197 2.57569e-09 2.34015e-07 DIIS @DF-UHF iter 30: -6962.48176116864852 -2.46655e-09 2.34476e-07 DIIS @DF-UHF iter 31: -6962.48176117024559 -1.59707e-09 2.35996e-07 DIIS @DF-UHF iter 32: -6962.48176117284675 -2.60115e-09 2.29867e-07 DIIS @DF-UHF iter 33: -6962.48176116320610 9.64064e-09 1.79135e-07 DIIS @DF-UHF iter 34: -6962.48176116638570 -3.17959e-09 1.38090e-07 DIIS @DF-UHF iter 35: -6962.48176116878312 -2.39743e-09 1.08080e-07 DIIS @DF-UHF iter 36: -6962.48176117274488 -3.96176e-09 1.00722e-07 DIIS @DF-UHF iter 37: -6962.48176117646290 -3.71801e-09 1.00380e-07 DIIS @DF-UHF iter 38: -6962.48176117828916 -1.82627e-09 1.00799e-07 DIIS @DF-UHF iter 39: -6962.48176117431285 3.97631e-09 9.91220e-08 DIIS @DF-UHF iter 40: -6962.48176117342882 8.84029e-10 9.76563e-08 DIIS @DF-UHF iter 41: -6962.48176117492403 -1.49521e-09 9.71846e-08 DIIS @DF-UHF iter 42: -6962.48176117838739 -3.46336e-09 9.68674e-08 DIIS @DF-UHF iter 43: -6962.48176118375341 -5.36602e-09 9.68451e-08 DIIS @DF-UHF iter 44: -6962.48176118286938 8.84029e-10 9.79149e-08 DIIS @DF-UHF iter 45: -6962.48176118531410 -2.44472e-09 9.56557e-08 DIIS @DF-UHF iter 46: -6962.48176119051641 -5.20231e-09 9.50409e-08 DIIS @DF-UHF iter 47: -6962.48176119281561 -2.29920e-09 9.52821e-08 DIIS @DF-UHF iter 48: -6962.48176119316486 -3.49246e-10 9.50333e-08 DIIS @DF-UHF iter 49: -6962.48176119665004 -3.48518e-09 9.42026e-08 DIIS @DF-UHF iter 50: -6962.48176119874188 -2.09184e-09 9.36084e-08 DIIS @DF-UHF iter 51: -6962.48176120034623 -1.60435e-09 9.32466e-08 DIIS @DF-UHF iter 52: -6962.48176120493736 -4.59113e-09 9.26659e-08 DIIS @DF-UHF iter 53: -6962.48176120573044 -7.93079e-10 9.25833e-08 DIIS @DF-UHF iter 54: -6962.48176120574863 -1.81899e-11 9.25810e-08 DIIS @DF-UHF iter 55: -6962.48176120676362 -1.01500e-09 9.33912e-08 DIIS @DF-UHF iter 56: -6962.48176120557400 1.18962e-09 9.19791e-08 DIIS @DF-UHF iter 57: -6962.48176120781864 -2.24463e-09 9.07957e-08 DIIS @DF-UHF iter 58: -6962.48176122055884 -1.27402e-08 8.73048e-08 DIIS @DF-UHF iter 59: -6962.48176122204313 -1.48430e-09 8.62600e-08 DIIS @DF-UHF iter 60: -6962.48176122548102 -3.43789e-09 8.57997e-08 DIIS @DF-UHF iter 61: -6962.48176122926088 -3.77986e-09 8.58926e-08 DIIS @DF-UHF iter 62: -6962.48176122850418 7.56700e-10 8.65352e-08 DIIS @DF-UHF iter 63: -6962.48176123186931 -3.36513e-09 8.56063e-08 DIIS @DF-UHF iter 64: -6962.48176123198573 -1.16415e-10 8.48125e-08 DIIS @DF-UHF iter 65: -6962.48176123090525 1.08048e-09 8.42430e-08 DIIS @DF-UHF iter 66: -6962.48176123030498 6.00267e-10 8.40125e-08 DIIS @DF-UHF iter 67: -6962.48176123046142 -1.56433e-10 8.39833e-08 DIIS @DF-UHF iter 68: -6962.48176123074154 -2.80124e-10 8.40320e-08 DIIS @DF-UHF iter 69: -6962.48176122967561 1.06593e-09 8.38107e-08 DIIS @DF-UHF iter 70: -6962.48176123003577 -3.60160e-10 8.37778e-08 DIIS @DF-UHF iter 71: -6962.48176123070880 -6.73026e-10 8.37833e-08 DIIS @DF-UHF iter 72: -6962.48176123055237 1.56433e-10 8.37877e-08 DIIS @DF-UHF iter 73: -6962.48176123115627 -6.03904e-10 8.38167e-08 DIIS @DF-UHF iter 74: -6962.48176123036683 7.89441e-10 8.37193e-08 DIIS @DF-UHF iter 75: -6962.48176123050507 -1.38243e-10 8.37465e-08 DIIS @DF-UHF iter 76: -6962.48176123026496 2.40107e-10 8.37237e-08 DIIS @DF-UHF iter 77: -6962.48176123020312 6.18456e-11 8.35273e-08 DIIS @DF-UHF iter 78: -6962.48176123130179 -1.09867e-09 8.33348e-08 DIIS @DF-UHF iter 79: -6962.48176123218582 -8.84029e-10 8.32476e-08 DIIS @DF-UHF iter 80: -6962.48176123451412 -2.32831e-09 8.34743e-08 DIIS @DF-UHF iter 81: -6962.48176123029771 4.21642e-09 8.27597e-08 DIIS @DF-UHF iter 82: -6962.48176123010489 1.92813e-10 8.24234e-08 DIIS @DF-UHF iter 83: -6962.48176123153462 -1.42973e-09 8.23371e-08 DIIS @DF-UHF iter 84: -6962.48176123334270 -1.80808e-09 8.24702e-08 DIIS @DF-UHF iter 85: -6962.48176123275698 5.85715e-10 8.27497e-08 DIIS @DF-UHF iter 86: -6962.48176123575104 -2.99406e-09 8.18056e-08 DIIS @DF-UHF iter 87: -6962.48176123802114 -2.27010e-09 8.05916e-08 DIIS @DF-UHF iter 88: -6962.48176124371821 -5.69707e-09 7.83881e-08 DIIS @DF-UHF iter 89: -6962.48176124785459 -4.13638e-09 7.74538e-08 DIIS @DF-UHF iter 90: -6962.48176125397367 -6.11908e-09 7.65354e-08 DIIS @DF-UHF iter 91: -6962.48176125832833 -4.35466e-09 7.63885e-08 DIIS @DF-UHF iter 92: -6962.48176125984537 -1.51704e-09 7.65358e-08 DIIS @DF-UHF iter 93: -6962.48176125825921 1.58616e-09 7.60841e-08 DIIS @DF-UHF iter 94: -6962.48176125984537 -1.58616e-09 7.51142e-08 DIIS @DF-UHF iter 95: -6962.48176126026738 -4.22006e-10 7.53314e-08 DIIS @DF-UHF iter 96: -6962.48176126017643 9.09495e-11 7.48467e-08 DIIS @DF-UHF iter 97: -6962.48176125996179 2.14641e-10 7.45909e-08 DIIS @DF-UHF iter 98: -6962.48176126123144 -1.26965e-09 7.40760e-08 DIIS @DF-UHF iter 99: -6962.48176126351609 -2.28465e-09 7.36890e-08 DIIS @DF-UHF iter 100: -6962.48176126610997 -2.59388e-09 7.40641e-08 DIIS @DF-UHF iter 101: -6962.48176126640465 -2.94676e-10 7.39988e-08 DIIS @DF-UHF iter 102: -6962.48176126761973 -1.21508e-09 7.35474e-08 DIIS @DF-UHF iter 103: -6962.48176126816907 -5.49335e-10 7.36044e-08 DIIS @DF-UHF iter 104: -6962.48176126801263 1.56433e-10 7.36119e-08 DIIS @DF-UHF iter 105: -6962.48176126799444 1.81899e-11 7.36144e-08 DIIS @DF-UHF iter 106: -6962.48176126793987 5.45697e-11 7.35601e-08 DIIS @DF-UHF iter 107: -6962.48176126805629 -1.16415e-10 7.35094e-08 DIIS @DF-UHF iter 108: -6962.48176126801991 3.63798e-11 7.35453e-08 DIIS @DF-UHF iter 109: -6962.48176126936596 -1.34605e-09 7.33394e-08 DIIS @DF-UHF iter 110: -6962.48176127125771 -1.89175e-09 7.30724e-08 DIIS @DF-UHF iter 111: -6962.48176127444458 -3.18687e-09 7.23006e-08 DIIS @DF-UHF iter 112: -6962.48176127523402 -7.89441e-10 7.23263e-08 DIIS @DF-UHF iter 113: -6962.48176127525949 -2.54659e-11 7.24509e-08 DIIS @DF-UHF iter 114: -6962.48176127433180 9.27685e-10 7.21897e-08 DIIS @DF-UHF iter 115: -6962.48176127592887 -1.59707e-09 7.24428e-08 DIIS @DF-UHF iter 116: -6962.48176127366969 2.25918e-09 7.15943e-08 DIIS @DF-UHF iter 117: -6962.48176127243642 1.23327e-09 7.04650e-08 DIIS @DF-UHF iter 118: -6962.48176127589977 -3.46336e-09 7.00732e-08 DIIS @DF-UHF iter 119: -6962.48176127810802 -2.20825e-09 7.02918e-08 DIIS @DF-UHF iter 120: -6962.48176127702391 1.08412e-09 7.05253e-08 DIIS @DF-UHF iter 121: -6962.48176127865736 -1.63345e-09 7.00951e-08 DIIS @DF-UHF iter 122: -6962.48176127955230 -8.94943e-10 6.96790e-08 DIIS @DF-UHF iter 123: -6962.48176127677289 2.77942e-09 6.90301e-08 DIIS @DF-UHF iter 124: -6962.48176127616171 6.11180e-10 6.92742e-08 DIIS @DF-UHF iter 125: -6962.48176127673287 -5.71163e-10 6.85983e-08 DIIS @DF-UHF iter 126: -6962.48176127728948 -5.56611e-10 6.81127e-08 DIIS @DF-UHF iter 127: -6962.48176127930492 -2.01544e-09 6.71746e-08 DIIS @DF-UHF iter 128: -6962.48176128307387 -3.76895e-09 6.64456e-08 DIIS @DF-UHF iter 129: -6962.48176129543208 -1.23582e-08 6.45396e-08 DIIS @DF-UHF iter 130: -6962.48176129622152 -7.89441e-10 6.49173e-08 DIIS @DF-UHF iter 131: -6962.48176129944841 -3.22689e-09 6.20307e-08 DIIS @DF-UHF iter 132: -6962.48176131242508 -1.29767e-08 5.61637e-08 DIIS @DF-UHF iter 133: -6962.48176132365916 -1.12341e-08 5.11136e-08 DIIS @DF-UHF iter 134: -6962.48176133571178 -1.20526e-08 4.77391e-08 DIIS @DF-UHF iter 135: -6962.48176133696688 -1.25510e-09 4.83844e-08 DIIS @DF-UHF iter 136: -6962.48176133604647 9.20409e-10 4.78023e-08 DIIS @DF-UHF iter 137: -6962.48176133599918 4.72937e-11 4.78807e-08 DIIS @DF-UHF iter 138: -6962.48176133623565 -2.36469e-10 4.73631e-08 DIIS @DF-UHF iter 139: -6962.48176133994275 -3.70710e-09 4.47642e-08 DIIS @DF-UHF iter 140: -6962.48176134891037 -8.96762e-09 4.00052e-08 DIIS @DF-UHF iter 141: -6962.48176135396716 -5.05679e-09 3.81790e-08 DIIS @DF-UHF iter 142: -6962.48176135397807 -1.09139e-11 3.78974e-08 DIIS @DF-UHF iter 143: -6962.48176135382528 1.52795e-10 3.80262e-08 DIIS @DF-UHF iter 144: -6962.48176135334143 4.83851e-10 3.80810e-08 DIIS @DF-UHF iter 145: -6962.48176135457834 -1.23691e-09 3.90263e-08 DIIS @DF-UHF iter 146: -6962.48176135384347 7.34872e-10 3.67192e-08 DIIS @DF-UHF iter 147: -6962.48176135458561 -7.42148e-10 3.12591e-08 DIIS @DF-UHF iter 148: -6962.48176135514586 -5.60249e-10 2.65049e-08 DIIS @DF-UHF iter 149: -6962.48176135592075 -7.74889e-10 2.16763e-08 DIIS @DF-UHF iter 150: -6962.48176135594258 -2.18279e-11 2.20317e-08 DIIS @DF-UHF iter 151: -6962.48176135588437 5.82077e-11 2.04421e-08 DIIS @DF-UHF iter 152: -6962.48176135554240 3.41970e-10 1.75182e-08 DIIS @DF-UHF iter 153: -6962.48176135512040 4.22006e-10 1.64355e-08 DIIS @DF-UHF iter 154: -6962.48176135512404 -3.63798e-12 1.66550e-08 DIIS @DF-UHF iter 155: -6962.48176135498215 1.41881e-10 1.61142e-08 DIIS @DF-UHF iter 156: -6962.48176135469475 2.87400e-10 1.56049e-08 DIIS @DF-UHF iter 157: -6962.48176135434187 3.52884e-10 1.56486e-08 DIIS @DF-UHF iter 158: -6962.48176135447648 -1.34605e-10 1.60284e-08 DIIS @DF-UHF iter 159: -6962.48176135438916 8.73115e-11 1.53121e-08 DIIS @DF-UHF iter 160: -6962.48176135443646 -4.72937e-11 1.46552e-08 DIIS @DF-UHF iter 161: -6962.48176135472386 -2.87400e-10 1.32581e-08 DIIS @DF-UHF iter 162: -6962.48176135479662 -7.27596e-11 1.28465e-08 DIIS @DF-UHF iter 163: -6962.48176135496760 -1.70985e-10 1.26899e-08 DIIS @DF-UHF iter 164: -6962.48176135490212 6.54836e-11 1.27876e-08 DIIS @DF-UHF iter 165: -6962.48176135492758 -2.54659e-11 1.25960e-08 DIIS @DF-UHF iter 166: -6962.48176135488393 4.36557e-11 1.24671e-08 DIIS @DF-UHF iter 167: -6962.48176135481117 7.27596e-11 1.21387e-08 DIIS @DF-UHF iter 168: -6962.48176135479662 1.45519e-11 1.21583e-08 DIIS @DF-UHF iter 169: -6962.48176135479298 3.63798e-12 1.21396e-08 DIIS @DF-UHF iter 170: -6962.48176135476024 3.27418e-11 1.20948e-08 DIIS @DF-UHF iter 171: -6962.48176135470203 5.82077e-11 1.21361e-08 DIIS @DF-UHF iter 172: -6962.48176135484391 -1.41881e-10 1.20929e-08 DIIS @DF-UHF iter 173: -6962.48176135492758 -8.36735e-11 1.23860e-08 DIIS @DF-UHF iter 174: -6962.48176135475296 1.74623e-10 1.18107e-08 DIIS @DF-UHF iter 175: -6962.48176135472386 2.91038e-11 1.17490e-08 DIIS @DF-UHF iter 176: -6962.48176135470567 1.81899e-11 1.16741e-08 DIIS @DF-UHF iter 177: -6962.48176135482936 -1.23691e-10 1.15112e-08 DIIS @DF-UHF iter 178: -6962.48176135491303 -8.36735e-11 1.14799e-08 DIIS @DF-UHF iter 179: -6962.48176135492395 -1.09139e-11 1.13656e-08 DIIS @DF-UHF iter 180: -6962.48176135492031 3.63798e-12 1.13687e-08 DIIS @DF-UHF iter 181: -6962.48176135492031 0.00000e+00 1.14003e-08 DIIS @DF-UHF iter 182: -6962.48176135480389 1.16415e-10 1.13030e-08 DIIS @DF-UHF iter 183: -6962.48176135478570 1.81899e-11 1.12817e-08 DIIS @DF-UHF iter 184: -6962.48176135477843 7.27596e-12 1.13471e-08 DIIS @DF-UHF iter 185: -6962.48176135474569 3.27418e-11 1.12643e-08 DIIS @DF-UHF iter 186: -6962.48176135473477 1.09139e-11 1.13144e-08 DIIS @DF-UHF iter 187: -6962.48176135470567 2.91038e-11 1.12842e-08 DIIS @DF-UHF iter 188: -6962.48176135471658 -1.09139e-11 1.12911e-08 DIIS @DF-UHF iter 189: -6962.48176135468384 3.27418e-11 1.12878e-08 DIIS @DF-UHF iter 190: -6962.48176135472750 -4.36557e-11 1.12983e-08 DIIS @DF-UHF iter 191: -6962.48176135470203 2.54659e-11 1.12625e-08 DIIS @DF-UHF iter 192: -6962.48176135470931 -7.27596e-12 1.11409e-08 DIIS @DF-UHF iter 193: -6962.48176135470203 7.27596e-12 1.10604e-08 DIIS @DF-UHF iter 194: -6962.48176135472386 -2.18279e-11 1.11425e-08 DIIS @DF-UHF iter 195: -6962.48176135448375 2.40107e-10 1.09652e-08 DIIS @DF-UHF iter 196: -6962.48176135449830 -1.45519e-11 1.09381e-08 DIIS @DF-UHF iter 197: -6962.48176135452013 -2.18279e-11 1.09523e-08 DIIS @DF-UHF iter 198: -6962.48176135450558 1.45519e-11 1.09366e-08 DIIS @DF-UHF iter 199: -6962.48176135447648 2.91038e-11 1.09946e-08 DIIS @DF-UHF iter 200: -6962.48176135451286 -3.63798e-11 1.09588e-08 DIIS @DF-UHF iter 201: -6962.48176135451286 0.00000e+00 1.09367e-08 DIIS @DF-UHF iter 202: -6962.48176135453105 -1.81899e-11 1.09573e-08 DIIS @DF-UHF iter 203: -6962.48176135453468 -3.63798e-12 1.10203e-08 DIIS @DF-UHF iter 204: -6962.48176135459289 -5.82077e-11 1.09408e-08 DIIS @DF-UHF iter 205: -6962.48176135475296 -1.60071e-10 1.08081e-08 DIIS @DF-UHF iter 206: -6962.48176135484027 -8.73115e-11 1.08039e-08 DIIS @DF-UHF iter 207: -6962.48176135482936 1.09139e-11 1.08449e-08 DIIS @DF-UHF iter 208: -6962.48176135488029 -5.09317e-11 1.07007e-08 DIIS @DF-UHF iter 209: -6962.48176135485119 2.91038e-11 1.06824e-08 DIIS @DF-UHF iter 210: -6962.48176135485119 0.00000e+00 1.07359e-08 DIIS @DF-UHF iter 211: -6962.48176135484027 1.09139e-11 1.06484e-08 DIIS @DF-UHF iter 212: -6962.48176135484391 -3.63798e-12 1.06739e-08 DIIS @DF-UHF iter 213: -6962.48176135479298 5.09317e-11 1.05540e-08 DIIS @DF-UHF iter 214: -6962.48176135449467 2.98314e-10 1.03754e-08 DIIS @DF-UHF iter 215: -6962.48176135466929 -1.74623e-10 1.04403e-08 DIIS @DF-UHF iter 216: -6962.48176135467293 -3.63798e-12 1.04154e-08 DIIS @DF-UHF iter 217: -6962.48176135474205 -6.91216e-11 1.01033e-08 DIIS @DF-UHF iter 218: -6962.48176135494577 -2.03727e-10 9.94882e-09 DIIS DF guess converged. ==> DirectJK: Integral-Direct J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Integrals threads: 8 Schwarz Cutoff: 1E-12 @UHF iter 219: -6926.90009744382041 -6.92690e+03 2.32957e-03 DIIS @UHF iter 220: -6926.91937248162867 -1.92750e-02 2.73549e-04 DIIS @UHF iter 221: -6926.92203381729632 -2.66134e-03 1.49055e-04 DIIS @UHF iter 222: -6926.92424388446307 -2.21007e-03 8.98478e-05 DIIS @UHF iter 223: -6926.92580942169297 -1.56554e-03 6.63193e-05 DIIS @UHF iter 224: -6926.92750328970214 -1.69387e-03 5.45126e-05 DIIS @UHF iter 225: -6926.93111912654786 -3.61584e-03 2.91949e-05 DIIS @UHF iter 226: -6926.93246202802402 -1.34290e-03 2.77604e-05 DIIS @UHF iter 227: -6926.93264342897601 -1.81401e-04 1.26142e-05 DIIS @UHF iter 228: -6926.93278402375654 -1.40595e-04 1.05693e-05 DIIS @UHF iter 229: -6926.93281790968467 -3.38859e-05 3.09213e-06 DIIS @UHF iter 230: -6926.93282197297594 -4.06329e-06 1.56728e-06 DIIS @UHF iter 231: -6926.93282286392423 -8.90948e-07 1.12312e-06 DIIS @UHF iter 232: -6926.93282317895864 -3.15034e-07 1.55985e-06 DIIS @UHF iter 233: -6926.93282340954102 -2.30582e-07 8.25601e-07 DIIS @UHF iter 234: -6926.93282353518589 -1.25645e-07 5.94010e-07 DIIS @UHF iter 235: -6926.93282348719367 4.79922e-08 5.35317e-07 DIIS @UHF iter 236: -6926.93282341823578 6.89579e-08 2.60174e-07 DIIS @UHF iter 237: -6926.93282343425381 -1.60180e-08 1.81135e-07 DIIS @UHF iter 238: -6926.93282344780164 -1.35478e-08 1.80707e-07 DIIS @UHF iter 239: -6926.93282345012267 -2.32103e-09 1.83456e-07 DIIS @UHF iter 240: -6926.93282343828469 1.18380e-08 1.71485e-07 DIIS @UHF iter 241: -6926.93282343119427 7.09042e-09 1.68817e-07 DIIS @UHF iter 242: -6926.93282343174360 -5.49335e-10 1.69420e-07 DIIS @UHF iter 243: -6926.93282343196188 -2.18279e-10 1.66236e-07 DIIS @UHF iter 244: -6926.93282342904058 2.92130e-09 1.46682e-07 DIIS @UHF iter 245: -6926.93282342659586 2.44472e-09 1.19203e-07 DIIS @UHF iter 246: -6926.93282342963357 -3.03771e-09 7.49739e-08 DIIS @UHF iter 247: -6926.93282343171450 -2.08092e-09 5.97159e-08 DIIS @UHF iter 248: -6926.93282343227111 -5.56611e-10 6.07179e-08 DIIS @UHF iter 249: -6926.93282343204919 2.21917e-10 5.82773e-08 DIIS @UHF iter 250: -6926.93282343155079 4.98403e-10 4.26242e-08 DIIS @UHF iter 251: -6926.93282343146711 8.36735e-11 2.62914e-08 DIIS @UHF iter 252: -6926.93282343150713 -4.00178e-11 1.83096e-08 DIIS @UHF iter 253: -6926.93282343159444 -8.73115e-11 1.46477e-08 DIIS @UHF iter 254: -6926.93282343166356 -6.91216e-11 1.19997e-08 DIIS @UHF iter 255: -6926.93282343173996 -7.63976e-11 1.07088e-08 DIIS @UHF iter 256: -6926.93282343179817 -5.82077e-11 1.06584e-08 DIIS @UHF iter 257: -6926.93282343181272 -1.45519e-11 1.07049e-08 DIIS @UHF iter 258: -6926.93282343179817 1.45519e-11 1.06280e-08 DIIS @UHF iter 259: -6926.93282343181636 -1.81899e-11 1.06154e-08 DIIS @UHF iter 260: -6926.93282343181272 3.63798e-12 1.06471e-08 DIIS @UHF iter 261: -6926.93282343180545 7.27596e-12 1.06181e-08 DIIS @UHF iter 262: -6926.93282343179453 1.09139e-11 1.05132e-08 DIIS @UHF iter 263: -6926.93282343179453 0.00000e+00 1.03540e-08 DIIS @UHF iter 264: -6926.93282343179089 3.63798e-12 1.00456e-08 DIIS @UHF iter 265: -6926.93282343177634 1.45519e-11 9.63983e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== @Spin Contamination Metric: 1.250896275E-09 @S^2 Expected: 0.000000000E+00 @S^2 Observed: 1.250896275E-09 @S Expected: 0.000000000E+00 @S Observed: 0.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1A -863.957085 2A -125.243924 3A -117.833359 4A -117.831603 5A -117.831335 6A -79.026449 7A -79.026346 8A -23.015012 9A -20.086135 10A -20.071581 11A -20.071408 12A -12.661800 13A -12.660833 14A -12.654461 15A -12.649170 16A -12.646748 17A -11.035431 18A -11.035387 19A -11.035100 20A -11.035063 21A -11.033514 22A -11.033488 23A -11.032999 24A -11.032972 25A -11.032314 26A -11.032293 27A -11.028816 28A -11.028803 29A -11.028372 30A -11.028321 31A -11.027881 32A -11.027849 33A -11.027665 34A -11.027633 35A -11.027432 36A -11.027421 37A -11.027077 38A -11.027067 39A -11.026943 40A -11.026894 41A -11.026608 42A -11.026562 43A -11.026202 44A -11.026171 45A -11.025406 46A -11.025397 47A -11.018541 48A -11.018520 49A -11.017135 50A -11.017095 51A -11.014764 52A -11.014745 53A -7.323518 54A -7.322942 55A -5.149539 56A -5.149324 57A -5.148810 58A -5.148484 59A -5.147713 60A -5.147420 61A -3.307086 62A -2.213252 63A -2.181196 64A -2.178232 65A -1.106411 66A -1.105180 67A -1.096888 68A -1.095584 69A -1.094815 70A -1.092365 71A -0.994804 72A -0.992778 73A -0.962283 74A -0.962204 75A -0.961288 76A -0.960929 77A -0.957809 78A -0.957424 79A -0.954705 80A -0.954417 81A -0.952672 82A -0.951144 83A -0.835016 84A -0.832264 85A -0.778394 86A -0.777840 87A -0.775963 88A -0.775577 89A -0.768207 90A -0.767708 91A -0.761864 92A -0.761245 93A -0.758352 94A -0.757848 95A -0.712497 96A -0.710908 97A -0.658926 98A -0.657980 99A -0.655431 100A -0.655139 101A -0.637092 102A -0.634579 103A -0.584568 104A -0.584032 105A -0.581172 106A -0.579596 107A -0.571693 108A -0.569878 109A -0.565950 110A -0.565020 111A -0.563936 112A -0.563809 113A -0.558879 114A -0.558238 115A -0.538964 116A -0.538607 117A -0.536943 118A -0.534398 119A -0.533331 120A -0.531907 121A -0.517599 122A -0.515311 123A -0.506990 124A -0.506696 125A -0.474591 126A -0.474485 127A -0.466156 128A -0.465338 129A -0.462831 130A -0.462375 131A -0.454519 132A -0.453484 133A -0.439521 134A -0.439157 135A -0.434928 136A -0.432408 137A -0.432131 138A -0.431961 139A -0.403469 140A -0.399222 141A -0.397529 142A -0.395736 143A -0.358561 144A -0.330294 145A -0.296561 146A -0.291197 147A -0.287030 148A -0.286308 149A -0.285923 150A -0.282742 151A -0.280193 152A -0.278566 153A -0.276113 154A -0.275999 155A -0.264866 156A -0.245427 157A -0.131071 158A -0.123119 159A -0.096588 160A -0.051042 161A -0.034852 Alpha Virtual: 162A 0.239687 163A 0.244320 164A 0.250885 165A 0.254307 166A 0.261077 167A 0.262067 168A 0.265276 169A 0.266365 170A 0.269194 171A 0.269556 172A 0.274664 173A 0.278565 174A 0.342295 175A 0.345023 176A 0.424522 177A 0.440814 178A 0.455515 179A 0.456137 180A 0.462691 181A 0.476391 182A 0.501485 183A 0.504166 184A 0.508367 185A 0.528775 186A 0.533569 187A 0.549980 188A 0.591953 189A 0.597817 190A 0.604643 191A 0.607906 192A 0.610562 193A 0.610871 194A 0.635027 195A 0.639430 196A 0.645976 197A 0.652215 198A 0.656250 199A 0.660250 200A 0.661151 201A 0.676197 202A 0.691535 203A 0.703150 204A 0.707139 205A 0.709177 206A 0.711853 207A 0.731139 208A 0.732033 209A 0.732415 210A 0.739501 211A 0.739762 212A 0.740370 213A 0.743203 214A 0.743708 215A 0.747869 216A 0.752017 217A 0.756737 218A 0.758654 219A 0.764306 220A 0.851315 221A 0.851603 222A 0.855250 223A 0.856201 224A 0.860318 225A 0.860704 226A 0.881860 227A 0.883185 228A 0.887186 229A 0.887414 230A 0.891256 231A 0.898860 232A 0.900071 233A 0.900355 234A 0.905021 235A 0.908242 236A 0.909884 237A 0.911960 238A 0.912723 239A 0.914107 240A 0.914597 241A 0.916526 242A 0.916950 243A 0.922626 244A 1.092473 245A 1.093032 246A 1.101034 247A 1.101633 248A 1.104507 249A 1.105178 250A 1.145921 251A 1.146384 252A 1.154334 253A 1.154742 254A 1.156039 255A 1.157979 Beta Occupied: 1A -863.957085 2A -125.243924 3A -117.833359 4A -117.831603 5A -117.831335 6A -79.026449 7A -79.026346 8A -23.015012 9A -20.086135 10A -20.071581 11A -20.071408 12A -12.661800 13A -12.660833 14A -12.654461 15A -12.649170 16A -12.646748 17A -11.035431 18A -11.035387 19A -11.035100 20A -11.035063 21A -11.033514 22A -11.033488 23A -11.032999 24A -11.032972 25A -11.032314 26A -11.032293 27A -11.028816 28A -11.028803 29A -11.028372 30A -11.028321 31A -11.027881 32A -11.027849 33A -11.027665 34A -11.027633 35A -11.027432 36A -11.027421 37A -11.027077 38A -11.027067 39A -11.026944 40A -11.026894 41A -11.026608 42A -11.026562 43A -11.026202 44A -11.026171 45A -11.025406 46A -11.025397 47A -11.018541 48A -11.018520 49A -11.017135 50A -11.017095 51A -11.014764 52A -11.014745 53A -7.323518 54A -7.322942 55A -5.149539 56A -5.149324 57A -5.148810 58A -5.148484 59A -5.147713 60A -5.147420 61A -3.307086 62A -2.213252 63A -2.181196 64A -2.178231 65A -1.106411 66A -1.105180 67A -1.096888 68A -1.095584 69A -1.094815 70A -1.092365 71A -0.994804 72A -0.992778 73A -0.962283 74A -0.962204 75A -0.961288 76A -0.960929 77A -0.957809 78A -0.957424 79A -0.954705 80A -0.954417 81A -0.952672 82A -0.951144 83A -0.835016 84A -0.832264 85A -0.778394 86A -0.777840 87A -0.775963 88A -0.775577 89A -0.768207 90A -0.767708 91A -0.761864 92A -0.761245 93A -0.758352 94A -0.757848 95A -0.712497 96A -0.710908 97A -0.658926 98A -0.657980 99A -0.655431 100A -0.655139 101A -0.637092 102A -0.634579 103A -0.584568 104A -0.584032 105A -0.581172 106A -0.579596 107A -0.571693 108A -0.569878 109A -0.565950 110A -0.565020 111A -0.563936 112A -0.563809 113A -0.558879 114A -0.558238 115A -0.538964 116A -0.538607 117A -0.536943 118A -0.534398 119A -0.533331 120A -0.531907 121A -0.517599 122A -0.515311 123A -0.506990 124A -0.506696 125A -0.474591 126A -0.474485 127A -0.466156 128A -0.465338 129A -0.462831 130A -0.462375 131A -0.454519 132A -0.453484 133A -0.439521 134A -0.439157 135A -0.434928 136A -0.432408 137A -0.432131 138A -0.431961 139A -0.403469 140A -0.399222 141A -0.397529 142A -0.395736 143A -0.358561 144A -0.330294 145A -0.296561 146A -0.291197 147A -0.287030 148A -0.286308 149A -0.285923 150A -0.282742 151A -0.280194 152A -0.278566 153A -0.276113 154A -0.275999 155A -0.264866 156A -0.245428 157A -0.131070 158A -0.123119 159A -0.096588 160A -0.051042 161A -0.034852 Beta Virtual: 162A 0.239687 163A 0.244320 164A 0.250885 165A 0.254308 166A 0.261077 167A 0.262067 168A 0.265276 169A 0.266365 170A 0.269194 171A 0.269556 172A 0.274664 173A 0.278565 174A 0.342295 175A 0.345023 176A 0.424522 177A 0.440814 178A 0.455515 179A 0.456137 180A 0.462692 181A 0.476391 182A 0.501485 183A 0.504166 184A 0.508367 185A 0.528776 186A 0.533569 187A 0.549980 188A 0.591953 189A 0.597817 190A 0.604642 191A 0.607906 192A 0.610562 193A 0.610871 194A 0.635027 195A 0.639430 196A 0.645976 197A 0.652215 198A 0.656250 199A 0.660250 200A 0.661151 201A 0.676197 202A 0.691535 203A 0.703150 204A 0.707139 205A 0.709177 206A 0.711853 207A 0.731139 208A 0.732033 209A 0.732415 210A 0.739501 211A 0.739762 212A 0.740370 213A 0.743203 214A 0.743707 215A 0.747869 216A 0.752017 217A 0.756737 218A 0.758654 219A 0.764306 220A 0.851315 221A 0.851603 222A 0.855250 223A 0.856201 224A 0.860318 225A 0.860704 226A 0.881860 227A 0.883185 228A 0.887186 229A 0.887414 230A 0.891256 231A 0.898860 232A 0.900071 233A 0.900355 234A 0.905021 235A 0.908242 236A 0.909884 237A 0.911960 238A 0.912723 239A 0.914107 240A 0.914597 241A 0.916526 242A 0.916950 243A 0.922626 244A 1.092473 245A 1.093032 246A 1.101034 247A 1.101633 248A 1.104507 249A 1.105178 250A 1.145921 251A 1.146384 252A 1.154334 253A 1.154742 254A 1.156039 255A 1.157979 Final Occupation by Irrep: A DOCC [ 161 ] SOCC [ 0 ] @UHF Final Energy: -6926.93282343177634 => Energetics <= Nuclear Repulsion Energy = 6023.4292678705396611 One-Electron Energy = -21586.7261837628320791 Two-Electron Energy = 8636.3640924605169857 Total Energy = -6926.9328234317763417 UHF NO Occupations: HONO-2 : 159 A 2.0000000 HONO-1 : 160 A 2.0000000 HONO-0 : 161 A 2.0000000 LUNO+0 : 162 A 0.0000000 LUNO+1 : 163 A 0.0000000 LUNO+2 : 164 A 0.0000000 LUNO+3 : 165 A 0.0000000 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 5.7604 Y: -11.8552 Z: 18.2582 Electronic Dipole Moment: [e a0] X: -5.6030 Y: 11.5298 Z: -17.7597 Dipole Moment: [e a0] X: 0.1573 Y: -0.3254 Z: 0.4985 Total: 0.6157 Dipole Moment: [D] X: 0.3999 Y: -0.8271 Z: 1.2670 Total: 1.5650 *** tstop() called on ubuntu-thore at Sat Nov 2 01:59:13 2019 Module time: user time = 12460.25 seconds = 207.67 minutes system time = 230.35 seconds = 3.84 minutes total time = 8927 seconds = 148.78 minutes Total time: user time = 61682.94 seconds = 1028.05 minutes system time = 506.74 seconds = 8.45 minutes total time = 44827 seconds = 747.12 minutes *** tstart() called on ubuntu-thore *** at Sat Nov 2 01:59:13 2019 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- PD -0.225078325895 0.463475189314 -0.714187062352 105.903480400000 P 1.395587801802 1.732963665100 0.104667149524 30.973761998420 C 0.765806618216 1.892048165312 1.815750197004 12.000000000000 C 0.092515602240 3.051687995040 2.181157782469 12.000000000000 C -0.664116747272 3.094202242131 3.342010354386 12.000000000000 C -0.753209566478 1.977908559790 4.153870079159 12.000000000000 C -0.077929871276 0.817044385302 3.802048417513 12.000000000000 C 0.667528617890 0.773385618251 2.643346357230 12.000000000000 C 2.320282830068 3.292852842314 -0.202627520465 12.000000000000 C 3.092314084675 3.900442513573 0.786343945662 12.000000000000 C 3.795999899072 5.065856006417 0.523749437147 12.000000000000 C 3.741693363904 5.642690274902 -0.738152036565 12.000000000000 C 2.980606771290 5.047430883589 -1.731585750415 12.000000000000 C 2.274672412657 3.881161049166 -1.462532286851 12.000000000000 C 2.706660404484 0.469436300586 0.104215607593 12.000000000000 C 2.845422702020 -0.373041023551 -0.997623206913 12.000000000000 C 3.762998903880 -1.408822226763 -0.990314428324 12.000000000000 C 4.570846302872 -1.606425305089 0.117418536041 12.000000000000 C 4.468233532284 -0.762176041260 1.209072421368 12.000000000000 C 3.542095371196 0.268683260465 1.200793264275 12.000000000000 P -1.636365154091 -1.238921604310 -0.863753560077 30.973761998420 C -0.420628747766 -2.599675379324 -0.721998189507 12.000000000000 C 0.001611704613 -3.248988405541 -1.875587648424 12.000000000000 C 1.128506231129 -4.056145907711 -1.860616035859 12.000000000000 C 1.844763980636 -4.227020218178 -0.690030554311 12.000000000000 C 1.426817719137 -3.589168428865 0.469651178114 12.000000000000 C 0.310901662597 -2.780136676424 0.451664794657 12.000000000000 C -2.436088157921 -1.030292633411 0.758114639790 12.000000000000 C -2.788387494005 0.248546831565 1.186364012951 12.000000000000 C -3.302818334355 0.458180246541 2.453679879912 12.000000000000 C -3.488969362541 -0.615757330794 3.308514765810 12.000000000000 C -3.172707549709 -1.896400259641 2.890744009730 12.000000000000 C -2.650369725494 -2.100672529441 1.623487989901 12.000000000000 C -2.986116543484 -1.922626630065 -1.908954318647 12.000000000000 C -3.412204737656 -3.244638335615 -1.792477651033 12.000000000000 C -4.445946591550 -3.730635758474 -2.578168948269 12.000000000000 C -5.075221538747 -2.898238004089 -3.493917467890 12.000000000000 C -4.663770295177 -1.580923380804 -3.617688202678 12.000000000000 C -3.625247205928 -1.099384626402 -2.830111964827 12.000000000000 H 0.132312600984 3.927458253868 1.544012097542 1.007825032230 H -1.190858810646 4.003368196517 3.606167702369 1.007825032230 H -1.348054308272 2.007768302462 5.057931328742 1.007825032230 H -0.144882733517 -0.061373071817 4.432148915095 1.007825032230 H 1.161035898860 -0.148974562283 2.368659489959 1.007825032230 H 3.146716510379 3.466364415185 1.777962577362 1.007825032230 H 4.388618017356 5.524253095720 1.306406608300 1.007825032230 H 4.290151845866 6.554112081860 -0.944437409913 1.007825032230 H 2.931882744612 5.490740027753 -2.719098927866 1.007825032230 H 1.678952724278 3.425837234545 -2.246766203370 1.007825032230 H 2.232980884434 -0.209756988069 -1.874270093089 1.007825032230 H 3.854485267797 -2.054143151279 -1.854036475398 1.007825032230 H 5.291010782228 -2.415232788920 0.125356361244 1.007825032230 H 5.108017678169 -0.907173413085 2.070479263425 1.007825032230 H 3.469198651365 0.915074475022 2.065638912682 1.007825032230 H -0.534407207948 -3.106984246590 -2.806541062528 1.007825032230 H 1.449088049963 -4.546418525584 -2.771668642228 1.007825032230 H 2.727984724461 -4.852734337226 -0.677754531482 1.007825032230 H 1.984024508718 -3.716878687052 1.389460618503 1.007825032230 H 0.018147268576 -2.266033961824 1.356737704013 1.007825032230 H -2.665908256936 1.087984703657 0.515205394857 1.007825032230 H -3.568252523160 1.458467288184 2.769310736213 1.007825032230 H -3.892618903894 -0.455006024610 4.300573780568 1.007825032230 H -3.330023713012 -2.738447455420 3.553018369284 1.007825032230 H -2.401269677412 -3.107507833517 1.315049923328 1.007825032230 H -2.932939313100 -3.910396203979 -1.084416603152 1.007825032230 H -4.761284299374 -4.761819282697 -2.474653067856 1.007825032230 H -5.882508940183 -3.276992249534 -4.109464473212 1.007825032230 H -5.148751669692 -0.924414242691 -4.329988175654 1.007825032230 H -3.308596373804 -0.067435826818 -2.937962496440 1.007825032230 Nuclear repulsion = 6023.429267870540571 ==> Basis Set <== Basis Set: STO-3G Blend: STO-3G Number of shells: 159 Number of basis function: 255 Number of Cartesian functions: 257 Spherical Harmonics?: true Max angular momentum: 2 ==> DirectJKGrad: Integral-Direct SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No Integrals threads: 8 Schwarz Cutoff: 0E+00 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.012046325814 -0.024257861430 0.037370654500 2 0.009492683790 0.015770846194 0.001687794383 3 -0.001858238143 -0.001460825690 0.000672917617 4 -0.000816110611 -0.000280403162 0.000669971170 5 -0.000539600620 -0.002041825154 -0.003032765936 6 -0.000344820273 -0.001380231362 -0.002399879376 7 0.000354746781 -0.000254982066 -0.006051341881 8 -0.002474105846 -0.000466709177 0.000783296987 9 0.000807855457 -0.001386323672 -0.000031399726 10 -0.000254413449 -0.000260767969 0.000586874837 11 0.000477050812 0.000548643954 0.000486930697 12 0.000259047732 0.000530745901 -0.000447166632 13 0.000651773422 0.001177606284 -0.000389480745 14 0.000005630226 0.000212142034 -0.000061232011 15 -0.012807000357 -0.000334425614 -0.012833239744 16 -0.002171012966 -0.003355542820 0.002556486912 17 -0.002786652496 -0.001719893474 0.000557148576 18 -0.003862785115 0.003216583839 -0.000220988962 19 -0.000240934247 -0.000429090809 -0.000818872084 20 -0.000263702458 0.000684308523 0.001705083021 21 -0.012144188816 -0.010864268715 -0.008825093302 22 0.002531742817 0.000516763718 0.000675595419 23 0.000965424522 -0.000108264394 0.000300587578 24 -0.000132367779 0.003600381946 0.000723524399 25 -0.000417045541 0.002813107147 0.000302193997 26 -0.002691004732 0.005022845150 -0.001784970003 27 0.002556384510 0.000214186126 -0.000504107863 28 0.005852215995 0.014235897594 -0.009351158272 29 0.003922752763 -0.000113739048 0.002704723979 30 0.003105362068 0.001046801972 0.000465958469 31 0.002452429922 -0.000282526637 -0.004468362820 32 0.000006874975 0.001044090193 -0.000000978688 33 0.000716454906 -0.001612666161 -0.000021292966 34 -0.000341441047 0.000481334296 0.001404419506 35 0.000573270316 -0.000260468782 0.000353675354 36 -0.000422385924 -0.000652511215 -0.000223578926 37 -0.000438497393 0.000073812108 -0.000381743481 38 -0.001042978556 -0.000432534964 -0.000845119343 39 -0.000068572947 -0.000150229523 -0.000086600397 40 0.000072108351 0.000786227655 -0.000344096499 41 -0.000315448577 0.000616648402 -0.000037871188 42 -0.000037106077 0.000039417100 0.000180362165 43 0.000122878287 -0.000543966549 0.000207612258 44 0.000034155479 -0.000369278093 0.000092810349 45 0.000212709970 -0.000415303725 0.000595919776 46 0.000368294453 0.000193225692 0.000618284647 47 0.000253792287 0.000631914187 -0.000223303894 48 -0.000034276095 0.000323862137 -0.000752570396 49 -0.000288299411 -0.000338344506 -0.000707252637 50 0.000589552408 0.000325697767 -0.000271180036 51 -0.000018875244 -0.000000653323 -0.000037503999 52 0.000167802345 -0.000031363215 -0.000041032469 53 0.000168225643 -0.000059885739 0.000175353997 54 -0.000173502925 -0.000012275250 -0.000131964792 55 -0.000380591505 -0.000057250667 -0.000602460551 56 0.000006384188 -0.000031171836 -0.000428177633 57 0.000001953468 -0.000080142323 0.000047981045 58 0.000087061208 0.000022002871 0.000459707244 59 0.000165103839 -0.000028337178 0.000118350058 60 -0.000747661082 -0.000163843358 -0.000110127044 61 0.000009142404 -0.000042440541 -0.000013925844 62 -0.000169117631 -0.000004923171 0.000121058550 63 -0.000076911186 -0.000150333533 0.000220539218 64 0.000046885312 0.000255713056 -0.000104349539 65 0.000135806036 -0.000235513103 0.000529663157 66 -0.000103966141 -0.000547606261 0.000133048205 67 -0.000497111253 -0.000149735083 -0.000518445916 68 -0.000313408642 0.000330320660 -0.000407538035 69 0.000054253024 0.000653333208 0.000002647419 *** tstop() called on ubuntu-thore at Sat Nov 2 02:37:19 2019 Module time: user time = 3376.31 seconds = 56.27 minutes system time = 0.03 seconds = 0.00 minutes total time = 2286 seconds = 38.10 minutes Total time: user time = 65059.26 seconds = 1084.32 minutes system time = 506.77 seconds = 8.45 minutes total time = 47113 seconds = 785.22 minutes ----------------------------------------- OPTKING 2.0: for geometry optimizations - R.A. King, Bethel University ----------------------------------------- Previous internal coordinate definitions found. ---Fragment 1 Geometry and Gradient--- PD -0.4253363927 0.8758411737 -1.3496179502 P 2.6372787294 3.2748267124 0.1977922469 C 1.4471647735 3.5754528486 3.4312705846 C 0.1748291506 5.7668545310 4.1217908453 C -1.2549987677 5.8471948144 6.3154842782 C -1.4233597957 3.7377054792 7.8496768103 C -0.1472661137 1.5439901206 7.1848302248 C 1.2614462687 1.4614870079 4.9952006699 C 4.3846990824 6.2225900434 -0.3829105192 C 5.8436267139 7.3707681187 1.4859746977 C 7.1734001815 9.5730804431 0.9897429946 C 7.0707757032 10.6631392303 -1.3949051881 C 5.6325304854 9.5382620072 -3.2722228310 C 4.2985078851 7.3343314317 -2.7637854718 C 5.1148468791 0.8871060415 0.1969389563 C 5.3770696180 -0.7049453681 -1.8852346375 C 7.1110373387 -2.6622881680 -1.8714230476 C 8.6376476740 -3.0357038676 0.2218888752 C 8.4437376406 -1.4403039774 2.2848157422 C 6.6935901618 0.5077377768 2.2691704028 P 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2.1940398707 -0.2815211224 4.4761177205 H 5.9464323991 6.5504793957 3.3598623325 H 8.2932861221 10.4393253986 2.4687506982 H 8.1072120253 12.3854768303 -1.7847280474 H 5.5404554193 10.3759948785 -5.1383522817 H 3.1727608265 6.4738941237 -4.2457727923 H 4.2197223150 -0.3963832604 -3.5418571611 H 7.2839215107 -3.8817679784 -3.5036211651 H 9.9985613053 -4.5641285003 0.2368891908 H 9.6527544557 -1.7143092990 3.9126387563 H 6.5558353259 1.7292401422 3.9034918191 H -1.0098832625 -5.8713493022 -5.3035939680 H 2.7383795461 -8.5914858651 -5.2376946443 H 5.1551440037 -9.1703388570 -1.2807704448 H 3.7492629477 -7.0238827601 2.6257000311 H 0.0342933675 -4.2821835788 2.5638626847 H -5.0378364812 2.0559931186 0.9735970946 H -6.7430200152 2.7561037376 5.2332388477 H -7.3559836391 -0.8598367719 8.1269066276 H -6.2928328089 -5.1749156997 6.7142316367 H -4.5377420437 -5.8723387381 2.4850841964 H -5.5424520443 -7.3895778675 -2.0492503859 H -8.9975233313 -8.9985343032 -4.6764165538 H -11.1163308275 -6.1926178669 -7.7657623767 H -9.7297305437 -1.7468897452 -8.1824917785 H -6.2523410062 -0.1274352437 -5.5519444851 0.0120463258 -0.0242578614 0.0373706545 0.0094926838 0.0157708462 0.0016877944 -0.0018582381 -0.0014608257 0.0006729176 -0.0008161106 -0.0002804032 0.0006699712 -0.0005396006 -0.0020418252 -0.0030327659 -0.0003448203 -0.0013802314 -0.0023998794 0.0003547468 -0.0002549821 -0.0060513419 -0.0024741058 -0.0004667092 0.0007832970 0.0008078555 -0.0013863237 -0.0000313997 -0.0002544134 -0.0002607680 0.0005868748 0.0004770508 0.0005486440 0.0004869307 0.0002590477 0.0005307459 -0.0004471666 0.0006517734 0.0011776063 -0.0003894807 0.0000056302 0.0002121420 -0.0000612320 -0.0128070004 -0.0003344256 -0.0128332397 -0.0021710130 -0.0033555428 0.0025564869 -0.0027866525 -0.0017198935 0.0005571486 -0.0038627851 0.0032165838 -0.0002209890 -0.0002409342 -0.0004290908 -0.0008188721 -0.0002637025 0.0006843085 0.0017050830 -0.0121441888 -0.0108642687 -0.0088250933 0.0025317428 0.0005167637 0.0006755954 0.0009654245 -0.0001082644 0.0003005876 -0.0001323678 0.0036003819 0.0007235244 -0.0004170455 0.0028131071 0.0003021940 -0.0026910047 0.0050228451 -0.0017849700 0.0025563845 0.0002141861 -0.0005041079 0.0058522160 0.0142358976 -0.0093511583 0.0039227528 -0.0001137390 0.0027047240 0.0031053621 0.0010468020 0.0004659585 0.0024524299 -0.0002825266 -0.0044683628 0.0000068750 0.0010440902 -0.0000009787 0.0007164549 -0.0016126662 -0.0000212930 -0.0003414410 0.0004813343 0.0014044195 0.0005732703 -0.0002604688 0.0003536754 -0.0004223859 -0.0006525112 -0.0002235789 -0.0004384974 0.0000738121 -0.0003817435 -0.0010429786 -0.0004325350 -0.0008451193 -0.0000685729 -0.0001502295 -0.0000866004 0.0000721084 0.0007862277 -0.0003440965 -0.0003154486 0.0006166484 -0.0000378712 -0.0000371061 0.0000394171 0.0001803622 0.0001228783 -0.0005439665 0.0002076123 0.0000341555 -0.0003692781 0.0000928103 0.0002127100 -0.0004153037 0.0005959198 0.0003682945 0.0001932257 0.0006182846 0.0002537923 0.0006319142 -0.0002233039 -0.0000342761 0.0003238621 -0.0007525704 -0.0002882994 -0.0003383445 -0.0007072526 0.0005895524 0.0003256978 -0.0002711800 -0.0000188752 -0.0000006533 -0.0000375040 0.0001678023 -0.0000313632 -0.0000410325 0.0001682256 -0.0000598857 0.0001753540 -0.0001735029 -0.0000122753 -0.0001319648 -0.0003805915 -0.0000572507 -0.0006024606 0.0000063842 -0.0000311718 -0.0004281776 0.0000019535 -0.0000801423 0.0000479810 0.0000870612 0.0000220029 0.0004597072 0.0001651038 -0.0000283372 0.0001183501 -0.0007476611 -0.0001638434 -0.0001101270 0.0000091424 -0.0000424405 -0.0000139258 -0.0001691176 -0.0000049232 0.0001210586 -0.0000769112 -0.0001503335 0.0002205392 0.0000468853 0.0002557131 -0.0001043495 0.0001358060 -0.0002355131 0.0005296632 -0.0001039661 -0.0005476063 0.0001330482 -0.0004971113 -0.0001497351 -0.0005184459 -0.0003134086 0.0003303207 -0.0004075380 0.0000542530 0.0006533332 0.0000026474 ---Fragment 1 Intrafragment Coordinates--- - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,2) = 4.186791 2.215555 R(1,15) = 5.752008 3.043832 R(1,21) = 4.188315 2.216361 R(1,28) = 5.759040 3.047553 R(2,3) = 3.458631 1.830229 R(2,9) = 3.475630 1.839224 R(2,15) = 3.440865 1.820828 R(3,4) = 2.626385 1.389823 R(3,8) = 2.636137 1.394984 R(4,5) = 2.619762 1.386318 R(4,40) = 2.047989 1.083749 R(5,6) = 2.613817 1.383172 R(5,41) = 2.047385 1.083429 R(6,7) = 2.623514 1.388304 R(6,42) = 2.045849 1.082617 R(7,8) = 2.604948 1.378479 R(7,43) = 2.046781 1.083110 R(8,44) = 2.043833 1.081550 R(9,10) = 2.634296 1.394009 R(9,14) = 2.629061 1.391239 R(10,11) = 2.620062 1.386477 R(10,45) = 2.048145 1.083832 R(11,12) = 2.623987 1.388554 R(11,46) = 2.047435 1.083456 R(12,13) = 2.618820 1.385820 R(12,47) = 2.047586 1.083536 R(13,14) = 2.625916 1.389575 R(13,48) = 2.047612 1.083549 R(14,49) = 2.050352 1.085000 R(15,16) = 2.634167 1.393941 R(15,20) = 2.632583 1.393103 R(16,17) = 2.614962 1.383778 R(16,50) = 2.044275 1.081784 R(17,18) = 2.617620 1.385185 R(17,51) = 2.044772 1.082046 R(18,19) = 2.615066 1.383833 R(18,52) = 2.046556 1.082991 R(19,20) = 2.618803 1.385811 R(19,53) = 2.046120 1.082760 R(20,54) = 2.045006 1.082171 R(21,22) = 3.458643 1.830235 R(21,28) = 3.439893 1.820313 R(21,34) = 3.475106 1.838947 R(22,23) = 2.625742 1.389483 R(22,27) = 2.635601 1.394700 R(23,24) = 2.619585 1.386225 R(23,55) = 2.047678 1.083585 R(24,25) = 2.613358 1.382929 R(24,56) = 2.046807 1.083124 R(25,26) = 2.622839 1.387947 R(25,57) = 2.045577 1.082473 R(26,27) = 2.604893 1.378450 R(26,58) = 2.046530 1.082977 R(27,59) = 2.043321 1.081279 R(28,29) = 2.634079 1.393895 R(28,33) = 2.632424 1.393019 R(29,30) = 2.614848 1.383718 R(29,60) = 2.044148 1.081717 R(30,31) = 2.617620 1.385185 R(30,61) = 2.044621 1.081967 R(31,32) = 2.614797 1.383691 R(31,62) = 2.046631 1.083030 R(32,33) = 2.618823 1.385822 R(32,63) = 2.046146 1.082774 R(33,64) = 2.044839 1.082082 R(34,35) = 2.634005 1.393855 R(34,39) = 2.628518 1.390952 R(35,36) = 2.619931 1.386408 R(35,65) = 2.047786 1.083642 R(36,37) = 2.623569 1.388333 R(36,66) = 2.047100 1.083279 R(37,38) = 2.618433 1.385615 R(37,67) = 2.047600 1.083543 R(38,39) = 2.625758 1.389491 R(38,68) = 2.047178 1.083320 R(39,69) = 2.049998 1.084812 B(1,2,3) = 1.714926 98.257995 B(1,2,9) = 2.484847 142.371242 B(1,2,15) = 1.700158 97.411858 B(1,15,2) = 0.806402 46.203424 B(1,15,16) = 1.452689 83.232959 B(1,15,20) = 2.479926 142.089296 B(1,21,22) = 1.714167 98.214549 B(1,21,28) = 1.702768 97.561427 B(1,21,34) = 2.483726 142.307021 B(1,28,21) = 0.805151 46.131746 B(1,28,29) = 1.452620 83.229022 B(1,28,33) = 2.478914 142.031314 B(2,1,15) = 0.635033 36.384718 L(2,1,21) = 2.767507 158.566476 l(2,1,21) = 3.141593 180.000000 B(2,1,28) = 2.256219 129.271814 B(2,3,4) = 2.077185 119.013962 B(2,3,8) = 2.105033 120.609484 B(2,9,10) = 2.128889 121.976359 B(2,9,14) = 2.086867 119.568665 B(2,15,16) = 2.084349 119.424421 B(2,15,20) = 2.131295 122.114184 B(3,2,9) = 1.829144 104.802224 B(3,2,15) = 1.884217 107.957710 B(3,4,5) = 2.106152 120.673626 B(3,4,40) = 2.096586 120.125508 B(3,8,7) = 2.107585 120.755752 B(3,8,44) = 2.095625 120.070477 B(4,3,8) = 2.070306 118.619778 B(4,5,6) = 2.096590 120.125775 B(4,5,41) = 2.088916 119.686050 B(5,4,40) = 2.080082 119.179927 B(5,6,7) = 2.088357 119.654052 B(5,6,42) = 2.098187 120.217281 B(6,5,41) = 2.097653 120.186655 B(6,7,8) = 2.097329 120.168072 B(6,7,43) = 2.095152 120.043389 B(7,6,42) = 2.096638 120.128520 B(7,8,44) = 2.079734 119.160004 B(8,7,43) = 2.090638 119.784728 B(9,2,15) = 1.799265 103.090283 B(9,10,11) = 2.109566 120.869232 B(9,10,45) = 2.097077 120.153637 B(9,14,13) = 2.110173 120.904003 B(9,14,49) = 2.088754 119.676767 B(10,9,14) = 2.067259 118.445237 B(10,11,12) = 2.096078 120.096442 B(10,11,46) = 2.090268 119.763530 B(11,10,45) = 2.076535 118.976672 B(11,12,13) = 2.088069 119.637540 B(11,12,47) = 2.097462 120.175704 B(12,11,46) = 2.096839 120.140018 B(12,13,14) = 2.095219 120.047186 B(12,13,48) = 2.097032 120.151059 B(13,12,47) = 2.097653 120.186684 B(13,14,49) = 2.084257 119.419135 B(14,13,48) = 2.090932 119.801564 B(15,1,21) = 2.256164 129.268679 B(15,1,28) = 2.177121 124.739826 B(15,16,17) = 2.110902 120.945761 B(15,16,50) = 2.086301 119.536239 B(15,20,19) = 2.109092 120.842054 B(15,20,54) = 2.097398 120.172059 B(16,15,20) = 2.066223 118.385871 B(16,17,18) = 2.091769 119.849523 B(16,17,51) = 2.092382 119.884656 B(17,16,50) = 2.085947 119.515957 B(17,18,19) = 2.095062 120.038213 B(17,18,52) = 2.094647 120.014448 B(18,17,51) = 2.098971 120.262181 B(18,19,20) = 2.092850 119.911459 B(18,19,53) = 2.096797 120.137610 B(19,18,52) = 2.093416 119.943881 B(19,20,54) = 2.076659 118.983817 B(20,19,53) = 2.093535 119.950707 B(21,1,28) = 0.633674 36.306828 B(21,22,23) = 2.077145 119.011614 B(21,22,27) = 2.105728 120.649321 B(21,28,29) = 2.082805 119.335912 B(21,28,33) = 2.132953 122.209210 B(21,34,35) = 2.128812 121.971926 B(21,34,39) = 2.087036 119.578368 B(22,21,28) = 1.883919 107.940613 B(22,21,34) = 1.828796 104.782312 B(22,23,24) = 2.106173 120.674831 B(22,23,55) = 2.096385 120.113997 B(22,27,26) = 2.107765 120.766026 B(22,27,59) = 2.095380 120.056456 B(23,22,27) = 2.070081 118.606905 B(23,24,25) = 2.096848 120.140547 B(23,24,56) = 2.088731 119.675466 B(24,23,55) = 2.080268 119.190580 B(24,25,26) = 2.088054 119.636707 B(24,25,57) = 2.098574 120.239407 B(25,24,56) = 2.097581 120.182542 B(25,26,27) = 2.097397 120.171989 B(25,26,58) = 2.094999 120.034625 B(26,25,57) = 2.096555 120.123732 B(26,27,59) = 2.079807 119.164179 B(27,26,58) = 2.090723 119.789578 B(28,21,34) = 1.799338 103.094470 B(28,29,30) = 2.111041 120.953748 B(28,29,60) = 2.086017 119.519989 B(28,33,32) = 2.109228 120.849834 B(28,33,64) = 2.097250 120.163595 B(29,28,33) = 2.066018 118.374090 B(29,30,31) = 2.091760 119.849001 B(29,30,61) = 2.092604 119.897387 B(30,29,60) = 2.086089 119.524100 B(30,31,32) = 2.094997 120.034503 B(30,31,62) = 2.094742 120.019887 B(31,30,61) = 2.098762 120.250202 B(31,32,33) = 2.092856 119.911834 B(31,32,63) = 2.096568 120.124505 B(32,31,62) = 2.093384 119.942074 B(32,33,64) = 2.076671 118.984510 B(33,32,63) = 2.093757 119.963443 B(34,35,36) = 2.109531 120.867213 B(34,35,65) = 2.096830 120.139519 B(34,39,38) = 2.110273 120.909737 B(34,39,69) = 2.088321 119.651986 B(35,34,39) = 2.067156 118.439298 B(35,36,37) = 2.096233 120.105322 B(35,36,66) = 2.090452 119.774085 B(36,35,65) = 2.076816 118.992781 B(36,37,38) = 2.087870 119.626144 B(36,37,67) = 2.097667 120.187463 B(37,36,66) = 2.096500 120.120583 B(37,38,39) = 2.095301 120.051927 B(37,38,68) = 2.096637 120.128450 B(38,37,67) = 2.097647 120.186324 B(38,39,69) = 2.084589 119.438161 B(39,38,68) = 2.091244 119.819449 D(1,2,3,4) = -1.746443 -100.063829 D(1,2,3,8) = 1.128063 64.633247 D(1,2,9,10) = 2.861039 163.925458 D(1,2,9,14) = -0.300682 -17.227806 D(1,2,15,16) = 0.755034 43.260253 D(1,2,15,20) = -2.330491 -133.527326 D(1,15,2,3) = 1.766463 101.210858 D(1,15,2,9) = -2.587186 -148.234829 D(1,15,16,17) = -2.533943 -145.184261 D(1,15,16,50) = 0.616771 35.338373 D(1,15,20,19) = 2.041730 116.982535 D(1,15,20,54) = -1.090633 -62.488659 D(1,21,22,23) = -1.747523 -100.125688 D(1,21,22,27) = 1.128787 64.674733 D(1,21,28,29) = 0.755660 43.296103 D(1,21,28,33) = -2.327937 -133.380957 D(1,21,34,35) = 2.861937 163.976915 D(1,21,34,39) = -0.300465 -17.215350 D(1,28,21,22) = 1.766523 101.214287 D(1,28,21,34) = -2.587592 -148.258096 D(1,28,29,30) = -2.532747 -145.115730 D(1,28,29,60) = 0.618229 35.421897 D(1,28,33,32) = 2.039771 116.870249 D(1,28,33,64) = -1.092616 -62.602264 D(2,1,15,16) = -2.496718 -143.051383 D(2,1,15,20) = 1.538237 88.134493 D(2,1,28,21) = -2.733469 -156.616247 D(2,1,28,29) = 1.054160 60.398919 D(2,1,28,33) = -1.192695 -68.336410 D(2,3,4,5) = 2.876580 164.815895 D(2,3,4,40) = -0.235724 -13.505995 D(2,3,8,7) = -2.879203 -164.966167 D(2,3,8,44) = 0.238636 13.672852 D(2,9,10,11) = 3.124823 179.039147 D(2,9,10,45) = -0.021116 -1.209860 D(2,9,14,13) = -3.122679 -178.916308 D(2,9,14,49) = 0.020882 1.196476 D(2,15,1,21) = -2.732084 -156.536905 D(2,15,1,28) = -1.936324 -110.943216 D(2,15,16,17) = -3.055385 -175.060652 D(2,15,16,50) = 0.095330 5.461981 D(2,15,20,19) = 3.061035 175.384413 D(2,15,20,54) = -0.071328 -4.086782 D(3,2,1,15) = -1.910333 -109.454043 D(3,2,1,28) = -0.207954 -11.914872 D(3,2,9,10) = 0.663994 38.044057 D(3,2,9,14) = -2.497727 -143.109207 D(3,2,15,16) = 2.521497 144.471112 D(3,2,15,20) = -0.564029 -32.316468 D(3,4,5,6) = 0.003379 0.193628 D(3,4,5,41) = -3.130402 -179.358804 D(3,8,7,6) = 0.010490 0.601044 D(3,8,7,43) = 3.139695 179.891253 D(4,3,2,9) = 0.871707 49.945158 D(4,3,2,15) = 2.780823 159.329440 D(4,3,8,7) = -0.003663 -0.209874 D(4,3,8,44) = 3.114176 178.429145 D(4,5,6,7) = 0.003422 0.196054 D(4,5,6,42) = -3.135733 -179.664238 D(5,4,3,8) = -0.003271 -0.187428 D(5,6,7,8) = -0.010315 -0.591013 D(5,6,7,43) = -3.139487 -179.879376 D(6,5,4,40) = 3.115958 178.531215 D(6,7,8,44) = -3.107562 -178.050215 D(7,6,5,41) = 3.137164 179.746229 D(8,3,2,9) = -2.536972 -145.357766 D(8,3,2,15) = -0.627856 -35.973484 D(8,3,4,40) = -3.115575 -178.509318 D(8,7,6,42) = 3.128841 179.269405 D(9,2,1,15) = 2.144601 122.876598 D(9,2,1,28) = -2.436204 -139.584230 D(9,2,15,16) = -1.832152 -104.974575 D(9,2,15,20) = 1.365508 78.237845 D(9,10,11,12) = -0.003119 -0.178729 D(9,10,11,46) = 3.139081 179.856098 D(9,14,13,12) = -0.002159 -0.123719 D(9,14,13,48) = -3.140980 -179.964917 D(10,9,2,15) = -1.306188 -74.839045 D(10,9,14,13) = -0.000504 -0.028899 D(10,9,14,49) = -3.140129 -179.916115 D(10,11,12,13) = 0.000404 0.023144 D(10,11,12,47) = 3.140293 179.925515 D(11,10,9,14) = 0.003141 0.179939 D(11,12,13,14) = 0.002205 0.126318 D(11,12,13,48) = 3.141016 179.966956 D(12,11,10,45) = -3.140416 -179.932607 D(12,13,14,49) = 3.137470 179.763784 D(13,12,11,46) = 3.141386 179.988184 D(14,9,2,15) = 1.815277 104.007691 D(14,9,10,45) = 3.140387 179.930932 D(14,13,12,47) = -3.137684 -179.776043 D(15,1,21,22) = -0.208833 -11.965230 D(15,1,21,28) = 1.701571 97.492861 D(15,1,21,34) = -2.433736 -139.442807 D(15,1,28,21) = -1.935929 -110.920541 D(15,1,28,29) = 1.851701 106.094625 D(15,1,28,33) = -0.395155 -22.640703 D(15,2,1,28) = 1.702380 97.539172 D(15,16,17,18) = -0.015021 -0.860613 D(15,16,17,51) = 3.138651 179.831462 D(15,20,19,18) = 0.000726 0.041592 D(15,20,19,53) = -3.137867 -179.786509 D(16,15,1,21) = 1.054383 60.411712 D(16,15,1,28) = 1.850143 106.005401 D(16,15,20,19) = -0.025049 -1.435191 D(16,15,20,54) = 3.125773 179.093614 D(16,17,18,19) = -0.010061 -0.576465 D(16,17,18,52) = -3.139841 -179.899620 D(17,16,15,20) = 0.032231 1.846724 D(17,18,19,20) = 0.017133 0.981650 D(17,18,19,53) = -3.127466 -179.190574 D(18,17,16,50) = 3.117452 178.616858 D(18,19,20,54) = 3.133197 179.518974 D(19,18,17,51) = 3.119406 178.728814 D(20,15,1,21) = -1.193847 -68.402412 D(20,15,1,28) = -0.398087 -22.808723 D(20,15,16,50) = -3.100240 -177.630643 D(20,19,18,52) = -3.136264 -179.694714 D(21,1,28,29) = -2.495556 -142.984834 D(21,1,28,33) = 1.540774 88.279838 D(21,22,23,24) = 2.878677 164.936048 D(21,22,23,55) = -0.233874 -13.400011 D(21,22,27,26) = -2.881389 -165.091430 D(21,22,27,59) = 0.236823 13.568937 D(21,28,29,30) = -3.053885 -174.974735 D(21,28,29,60) = 0.097091 5.562892 D(21,28,33,32) = 3.058948 175.264791 D(21,28,33,64) = -0.073439 -4.207722 D(21,34,35,36) = 3.124287 179.008437 D(21,34,35,65) = -0.021779 -1.247873 D(21,34,39,38) = -3.122232 -178.890717 D(21,34,39,69) = 0.021537 1.233986 D(22,21,1,28) = -1.910404 -109.458091 D(22,21,28,29) = 2.522182 144.510389 D(22,21,28,33) = -0.561414 -32.166671 D(22,21,34,35) = 0.668491 38.301691 D(22,21,34,39) = -2.493911 -142.890575 D(22,23,24,25) = 0.003480 0.199393 D(22,23,24,56) = -3.130494 -179.364094 D(22,27,26,25) = 0.010740 0.615346 D(22,27,26,58) = 3.139949 179.905817 D(23,22,21,28) = 2.777279 159.126372 D(23,22,21,34) = 0.868350 49.752810 D(23,22,27,26) = -0.004026 -0.230664 D(23,22,27,59) = 3.114186 178.429703 D(23,24,25,26) = 0.003202 0.183455 D(23,24,25,57) = -3.135898 -179.673704 D(24,23,22,27) = -0.003082 -0.176594 D(24,25,26,27) = -0.010267 -0.588265 D(24,25,26,58) = -3.139446 -179.876988 D(25,24,23,55) = 3.116297 178.550654 D(25,26,27,59) = -3.107678 -178.056828 D(26,25,24,56) = 3.137137 179.744711 D(27,22,21,28) = -0.629596 -36.073207 D(27,22,21,34) = -2.538525 -145.446769 D(27,22,23,55) = -3.115634 -178.512654 D(27,26,25,57) = 3.128835 179.269061 D(28,1,21,34) = 2.147878 123.064332 D(28,21,34,35) = -1.301266 -74.557032 D(28,21,34,39) = 1.819518 104.250702 D(28,29,30,31) = -0.014409 -0.825569 D(28,29,30,61) = 3.138878 179.844462 D(28,33,32,31) = 0.000967 0.055379 D(28,33,32,63) = -3.137666 -179.775030 D(29,28,21,34) = -1.831932 -104.961993 D(29,28,33,32) = -0.025183 -1.442899 D(29,28,33,64) = 3.125616 179.084588 D(29,30,31,32) = -0.010567 -0.605427 D(29,30,31,62) = -3.140215 -179.921043 D(30,29,28,33) = 0.031939 1.829945 D(30,31,32,33) = 0.017216 0.986402 D(30,31,32,63) = -3.127341 -179.183465 D(31,30,29,60) = 3.117800 178.636782 D(31,32,33,64) = 3.133460 179.534017 D(32,31,30,61) = 3.119290 178.722148 D(33,28,21,34) = 1.367657 78.360947 D(33,28,29,60) = -3.100271 -177.632428 D(33,32,31,62) = -3.136312 -179.697446 D(34,35,36,37) = -0.003156 -0.180853 D(34,35,36,66) = 3.139057 179.854736 D(34,39,38,37) = -0.001972 -0.112960 D(34,39,38,68) = -3.140916 -179.961224 D(35,34,39,38) = -0.000714 -0.040924 D(35,34,39,69) = -3.140130 -179.916221 D(35,36,37,38) = 0.000415 0.023793 D(35,36,37,67) = 3.140344 179.928471 D(36,35,34,39) = 0.003275 0.187629 D(36,37,38,39) = 0.002119 0.121402 D(36,37,38,68) = 3.141055 179.969194 D(37,36,35,65) = -3.140326 -179.927436 D(37,38,39,69) = 3.137449 179.762601 D(38,37,36,66) = 3.141385 179.988080 D(39,34,35,65) = 3.140394 179.931318 D(39,38,37,67) = -3.137810 -179.783277 D(40,4,5,41) = -0.017824 -1.021217 D(41,5,6,42) = -0.001991 -0.114064 D(42,6,7,43) = -0.000331 -0.018958 D(43,7,8,44) = 0.021642 1.239994 D(45,10,11,46) = 0.001784 0.102220 D(46,11,12,47) = -0.001910 -0.109444 D(47,12,13,48) = 0.001127 0.064596 D(48,13,14,49) = -0.001351 -0.077414 D(50,16,17,51) = -0.012061 -0.691067 D(51,17,18,52) = -0.010373 -0.594341 D(52,18,19,53) = 0.002322 0.133062 D(53,19,20,54) = -0.005395 -0.309126 D(55,23,24,56) = -0.017677 -1.012833 D(56,24,25,57) = -0.001963 -0.112447 D(57,25,26,58) = -0.000343 -0.019662 D(58,26,27,59) = 0.021531 1.233643 D(60,29,30,61) = -0.012098 -0.693187 D(61,30,31,62) = -0.010358 -0.593468 D(62,31,32,63) = 0.002316 0.132687 D(63,32,33,64) = -0.005173 -0.296392 D(65,35,36,66) = 0.001888 0.108153 D(66,36,37,67) = -0.001872 -0.107242 D(67,37,38,68) = 0.001126 0.064515 D(68,38,39,69) = -0.001495 -0.085663 R(1,5) = 9.173685 4.854505 R(1,6) = 9.685729 5.125467 R(1,7) = 8.565077 4.532444 R(1,18) = 9.995374 5.289324 R(1,24) = 9.175095 4.855251 R(1,25) = 9.688524 5.126946 R(1,26) = 8.567393 4.533669 R(1,31) = 9.999465 5.291489 R(3,29) = 7.494740 3.966046 R(4,10) = 6.454094 3.415360 R(5,30) = 7.245440 3.834122 R(6,30) = 6.464058 3.420632 R(7,29) = 7.198734 3.809406 R(7,30) = 6.640119 3.513799 R(7,31) = 7.053436 3.732517 R(8,20) = 6.152159 3.255583 R(8,29) = 7.156453 3.787032 R(16,22) = 7.487934 3.962444 R(16,26) = 7.198048 3.809043 R(16,27) = 7.150645 3.783959 R(17,24) = 7.246872 3.834879 R(17,25) = 6.467182 3.422285 R(17,26) = 6.639141 3.513282 R(18,26) = 7.055604 3.733665 R(23,35) = 6.453095 3.414831 R(27,33) = 6.153654 3.256374 Current energy : -6926.9328234318 Energy change for the previous step: Projected : -0.0143342369 Actual : -0.0177230975 Performing BFGS update. Previous computed or guess Hessian on step 1. Steps to be used in Hessian update: 3 2 Taking RFO optimization step. Going to follow RFO solution 1. Using RFO vector 1. Norm of target step-size 0.75752 Projected energy change by RFO approximation: -0.0034872926 Back-transformation to cartesian coordinates... Successfully converged to displaced geometry. --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- --------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ 1 R(1,2) = 2.215555 -0.053053 0.023485 2.239039 2 R(1,15) = 3.043832 0.060580 0.123369 3.167201 3 R(1,21) = 2.216361 -0.053501 0.023268 2.239629 4 R(1,28) = 3.047553 0.059686 0.123542 3.171095 5 R(2,3) = 1.830229 -0.007626 -0.000429 1.829800 6 R(2,9) = 1.839224 -0.016029 0.001007 1.840231 7 R(2,15) = 1.820828 0.024436 0.004110 1.824937 8 R(3,4) = 1.389823 0.000856 -0.000627 1.389196 9 R(3,8) = 1.394984 -0.006437 -0.000256 1.394728 10 R(4,5) = 1.386318 0.005167 -0.000053 1.386265 11 R(4,40) = 1.083749 -0.006923 -0.000889 1.082860 12 R(5,6) = 1.383172 -0.007032 -0.001453 1.381719 13 R(5,41) = 1.083429 -0.005451 -0.000703 1.082726 14 R(6,7) = 1.388304 -0.003496 -0.000490 1.387814 15 R(6,42) = 1.082617 -0.001418 -0.000138 1.082478 16 R(7,8) = 1.378479 0.013545 -0.000431 1.378048 17 R(7,43) = 1.083110 -0.004567 -0.000562 1.082548 18 R(8,44) = 1.081550 -0.002529 -0.000055 1.081495 19 R(9,10) = 1.394009 -0.011205 0.000775 1.394784 20 R(9,14) = 1.391239 -0.016022 -0.002450 1.388789 21 R(10,11) = 1.386477 -0.013864 -0.002818 1.383659 22 R(10,45) = 1.083832 -0.005950 -0.000996 1.082835 23 R(11,12) = 1.388554 -0.011837 -0.000220 1.388334 24 R(11,46) = 1.083456 -0.006013 -0.000790 1.082666 25 R(12,13) = 1.385820 -0.007344 -0.002422 1.383398 26 R(12,47) = 1.083536 -0.005788 -0.000850 1.082686 27 R(13,14) = 1.389575 -0.019092 0.000626 1.390201 28 R(13,48) = 1.083549 -0.006755 -0.000933 1.082616 29 R(14,49) = 1.085000 -0.006686 -0.001082 1.083917 30 R(15,16) = 1.393941 0.003082 -0.001510 1.392431 31 R(15,20) = 1.393103 -0.008043 -0.002419 1.390684 32 R(16,17) = 1.383778 -0.001309 -0.000056 1.383722 33 R(16,50) = 1.081784 0.000534 0.000646 1.082429 34 R(17,18) = 1.385185 -0.010025 -0.001280 1.383905 35 R(17,51) = 1.082046 -0.000237 0.000071 1.082117 36 R(18,19) = 1.383833 0.005422 0.000670 1.384503 37 R(18,52) = 1.082991 -0.001110 -0.000069 1.082922 38 R(19,20) = 1.385811 -0.001947 -0.000290 1.385520 39 R(19,53) = 1.082760 -0.002034 -0.000407 1.082353 40 R(20,54) = 1.082171 0.000833 0.000475 1.082646 41 R(21,22) = 1.830235 -0.008163 -0.000188 1.830047 42 R(21,28) = 1.820313 0.026542 0.004534 1.824847 43 R(21,34) = 1.838947 -0.014888 0.001230 1.840177 44 R(22,23) = 1.389483 0.004032 -0.000187 1.389296 45 R(22,27) = 1.394700 -0.003934 0.000011 1.394711 46 R(23,24) = 1.386225 0.005373 0.000155 1.386380 47 R(23,55) = 1.083585 -0.005754 -0.000726 1.082859 48 R(24,25) = 1.382929 -0.004424 -0.001104 1.381825 49 R(24,56) = 1.083124 -0.003099 -0.000380 1.082744 50 R(25,26) = 1.387947 -0.000044 -0.000130 1.387817 51 R(25,57) = 1.082473 -0.000399 0.000009 1.082482 52 R(26,27) = 1.378450 0.013950 -0.000230 1.378220 53 R(26,58) = 1.082977 -0.003564 -0.000425 1.082552 54 R(27,59) = 1.081279 -0.000337 0.000231 1.081510 55 R(28,29) = 1.393895 0.004357 -0.001433 1.392461 56 R(28,33) = 1.393019 -0.007860 -0.002468 1.390551 57 R(29,30) = 1.383718 -0.001112 -0.000088 1.383629 58 R(29,60) = 1.081717 0.001182 0.000734 1.082450 59 R(30,31) = 1.385185 -0.009765 -0.001317 1.383868 60 R(30,61) = 1.081967 0.000375 0.000168 1.082135 61 R(31,32) = 1.383691 0.006638 0.000749 1.384439 62 R(31,62) = 1.083030 -0.001427 -0.000115 1.082916 63 R(32,33) = 1.385822 -0.001798 -0.000293 1.385528 64 R(32,63) = 1.082774 -0.002167 -0.000429 1.082345 65 R(33,64) = 1.082082 0.001626 0.000577 1.082659 66 R(34,35) = 1.393855 -0.009273 0.000874 1.394730 67 R(34,39) = 1.390952 -0.013203 -0.002149 1.388803 68 R(35,36) = 1.386408 -0.013461 -0.002678 1.383730 69 R(35,65) = 1.083642 -0.004538 -0.000789 1.082853 70 R(36,37) = 1.388333 -0.009297 0.000061 1.388394 71 R(36,66) = 1.083279 -0.004649 -0.000629 1.082650 72 R(37,38) = 1.385615 -0.005134 -0.002265 1.383350 73 R(37,67) = 1.083543 -0.005909 -0.000845 1.082699 74 R(38,39) = 1.389491 -0.018310 0.000789 1.390280 75 R(38,68) = 1.083320 -0.005013 -0.000693 1.082627 76 R(39,69) = 1.084812 -0.005249 -0.000899 1.083913 77 B(1,2,3) = 98.257995 0.000139 1.417561 99.675556 78 B(1,2,9) = 142.371242 -0.000254 -3.398221 138.973021 79 B(1,2,15) = 97.411858 0.000321 4.504794 101.916652 80 B(1,15,2) = 46.203424 -0.000267 -2.437765 43.765659 81 B(1,15,16) = 83.232959 -0.000016 -0.520850 82.712110 82 B(1,15,20) = 142.089296 0.000131 1.370460 143.459756 83 B(1,21,22) = 98.214549 0.000140 1.362725 99.577273 84 B(1,21,28) = 97.561427 0.000314 4.512957 102.074383 85 B(1,21,34) = 142.307021 -0.000254 -3.373607 138.933413 86 B(1,28,21) = 46.131746 -0.000266 -2.451048 43.680698 87 B(1,28,29) = 83.229022 -0.000014 -0.443121 82.785901 88 B(1,28,33) = 142.031314 0.000129 1.311826 143.343141 89 B(2,1,15) = 36.384718 -0.000054 -2.067029 34.317689 90 L(2,1,21) = 158.566476 -0.000282 -8.086092 150.480384 91 l(2,1,21) = 180.000000 -0.000001 0.000000 180.000000 92 B(2,1,28) = 129.271814 -0.000178 -4.409482 124.862332 93 B(2,3,4) = 119.013962 0.000035 0.308458 119.322419 94 B(2,3,8) = 120.609484 -0.000018 -0.020209 120.589275 95 B(2,9,10) = 121.976359 0.000159 0.419224 122.395583 96 B(2,9,14) = 119.568665 -0.000214 -0.330829 119.237836 97 B(2,15,16) = 119.424421 -0.000221 -1.557037 117.867384 98 B(2,15,20) = 122.114184 0.000222 1.424236 123.538420 99 B(3,2,9) = 104.802224 -0.000002 -0.255132 104.547092 100 B(3,2,15) = 107.957710 -0.000135 -0.861518 107.096192 101 B(3,4,5) = 120.673626 0.000042 0.145200 120.818825 102 B(3,4,40) = 120.125508 -0.000030 -0.047727 120.077781 103 B(3,8,7) = 120.755752 -0.000024 0.034291 120.790043 104 B(3,8,44) = 120.070477 -0.000006 -0.165080 119.905397 105 B(4,3,8) = 118.619778 -0.000016 -0.139834 118.479944 106 B(4,5,6) = 120.125775 -0.000029 -0.073894 120.051881 107 B(4,5,41) = 119.686050 0.000030 0.076476 119.762526 108 B(5,4,40) = 119.179927 -0.000011 -0.091889 119.088038 109 B(5,6,7) = 119.654052 0.000017 0.011098 119.665150 110 B(5,6,42) = 120.217281 -0.000008 -0.000635 120.216645 111 B(6,5,41) = 120.186655 -0.000001 -0.003031 120.183624 112 B(6,7,8) = 120.168072 0.000010 0.023688 120.191760 113 B(6,7,43) = 120.043389 -0.000022 -0.104617 119.938772 114 B(7,6,42) = 120.128520 -0.000010 -0.010317 120.118203 115 B(7,8,44) = 119.160004 0.000029 0.132278 119.292283 116 B(8,7,43) = 119.784728 0.000011 0.083205 119.867933 117 B(9,2,15) = 103.090283 -0.000083 -1.173428 101.916854 118 B(9,10,11) = 120.869232 -0.000037 0.057886 120.927118 119 B(9,10,45) = 120.153637 0.000019 -0.058823 120.094814 120 B(9,14,13) = 120.904003 -0.000016 0.039464 120.943467 121 B(9,14,49) = 119.676767 -0.000001 -0.038898 119.637869 122 B(10,9,14) = 118.445237 0.000055 -0.095781 118.349456 123 B(10,11,12) = 120.096442 -0.000008 0.019181 120.115624 124 B(10,11,46) = 119.763530 0.000016 0.108138 119.871668 125 B(11,10,45) = 118.976672 0.000018 0.000694 118.977366 126 B(11,12,13) = 119.637540 0.000012 -0.025682 119.611858 127 B(11,12,47) = 120.175704 -0.000015 -0.088616 120.087088 128 B(12,11,46) = 120.140018 -0.000008 -0.127363 120.012655 129 B(12,13,14) = 120.047186 -0.000006 0.004921 120.052107 130 B(12,13,48) = 120.151059 0.000002 0.015343 120.166402 131 B(13,12,47) = 120.186684 0.000003 0.114281 120.300965 132 B(13,14,49) = 119.419135 0.000018 -0.000668 119.418467 133 B(14,13,48) = 119.801564 0.000004 -0.020248 119.781315 134 B(15,1,21) = 129.268679 -0.000178 -4.331140 124.937540 135 B(15,1,28) = 124.739826 -0.000243 -4.576581 120.163245 136 B(15,16,17) = 120.945761 0.000030 0.125897 121.071658 137 B(15,16,50) = 119.536239 -0.000025 -0.157165 119.379074 138 B(15,20,19) = 120.842054 -0.000010 -0.050301 120.791753 139 B(15,20,54) = 120.172059 0.000019 0.098569 120.270628 140 B(16,15,20) = 118.385871 -0.000004 0.034698 118.420569 141 B(16,17,18) = 119.849523 -0.000041 -0.154041 119.695482 142 B(16,17,51) = 119.884656 0.000023 0.137538 120.022194 143 B(17,16,50) = 119.515957 -0.000005 0.032776 119.548733 144 B(17,18,19) = 120.038213 0.000029 0.027582 120.065795 145 B(17,18,52) = 120.014448 -0.000015 -0.027719 119.986729 146 B(18,17,51) = 120.262181 0.000018 0.018519 120.280701 147 B(18,19,20) = 119.911459 -0.000006 0.008607 119.920067 148 B(18,19,53) = 120.137610 0.000006 0.040530 120.178139 149 B(19,18,52) = 119.943881 -0.000014 0.000078 119.943958 150 B(19,20,54) = 118.983817 -0.000009 -0.049981 118.933835 151 B(20,19,53) = 119.950707 0.000000 -0.050421 119.900286 152 B(21,1,28) = 36.306828 -0.000049 -2.061909 34.244919 153 B(21,22,23) = 119.011614 0.000033 0.313551 119.325165 154 B(21,22,27) = 120.649321 -0.000025 -0.044674 120.604647 155 B(21,28,29) = 119.335912 -0.000217 -1.517421 117.818491 156 B(21,28,33) = 122.209210 0.000217 1.372455 123.581665 157 B(21,34,35) = 121.971926 0.000155 0.405459 122.377385 158 B(21,34,39) = 119.578368 -0.000215 -0.336609 119.241759 159 B(22,21,28) = 107.940613 -0.000132 -0.843420 107.097193 160 B(22,21,34) = 104.782312 -0.000004 -0.244958 104.537354 161 B(22,23,24) = 120.674831 0.000038 0.145643 120.820475 162 B(22,23,55) = 120.113997 -0.000024 -0.024020 120.089976 163 B(22,27,26) = 120.766026 -0.000029 0.020292 120.786318 164 B(22,27,59) = 120.056456 -0.000001 -0.141508 119.914948 165 B(23,22,27) = 118.606905 -0.000007 -0.123917 118.482987 166 B(23,24,25) = 120.140547 -0.000033 -0.094672 120.045875 167 B(23,24,56) = 119.675466 0.000031 0.081047 119.756514 168 B(24,23,55) = 119.190580 -0.000014 -0.116317 119.074264 169 B(24,25,26) = 119.636707 0.000025 0.031633 119.668339 170 B(24,25,57) = 120.239407 -0.000015 -0.027004 120.212403 171 B(25,24,56) = 120.182542 0.000001 0.013244 120.195785 172 B(25,26,27) = 120.171989 0.000007 0.021696 120.193685 173 B(25,26,58) = 120.034625 -0.000017 -0.081538 119.953087 174 B(26,25,57) = 120.123732 -0.000010 -0.004475 120.119256 175 B(26,27,59) = 119.164179 0.000029 0.122825 119.287004 176 B(27,26,58) = 119.789578 0.000010 0.062092 119.851671 177 B(28,21,34) = 103.094470 -0.000077 -1.180329 101.914142 178 B(28,29,30) = 120.953748 0.000031 0.115697 121.069446 179 B(28,29,60) = 119.519989 -0.000022 -0.138313 119.381675 180 B(28,33,32) = 120.849834 -0.000012 -0.056463 120.793371 181 B(28,33,64) = 120.163595 0.000021 0.111740 120.275335 182 B(29,28,33) = 118.374090 -0.000003 0.046673 118.420763 183 B(29,30,31) = 119.849001 -0.000043 -0.150152 119.698849 184 B(29,30,61) = 119.897387 0.000022 0.125989 120.023376 185 B(30,29,60) = 119.524100 -0.000008 0.024224 119.548324 186 B(30,31,32) = 120.034503 0.000030 0.029652 120.064154 187 B(30,31,62) = 120.019887 -0.000016 -0.030374 119.989513 188 B(31,30,61) = 120.250202 0.000021 0.026114 120.276317 189 B(31,32,33) = 119.911834 -0.000005 0.007383 119.919217 190 B(31,32,63) = 120.124505 0.000010 0.055467 120.179973 191 B(32,31,62) = 119.942074 -0.000014 0.000757 119.942831 192 B(32,33,64) = 118.984510 -0.000010 -0.056941 118.927569 193 B(33,32,63) = 119.963443 -0.000004 -0.064125 119.899319 194 B(34,35,36) = 120.867213 -0.000037 0.051720 120.918933 195 B(34,35,65) = 120.139519 0.000023 -0.035202 120.104318 196 B(34,39,38) = 120.909737 -0.000020 0.026461 120.936198 197 B(34,39,69) = 119.651986 0.000006 -0.005145 119.646841 198 B(35,34,39) = 118.439298 0.000059 -0.075151 118.364147 199 B(35,36,37) = 120.105322 -0.000011 0.006019 120.111341 200 B(35,36,66) = 119.774085 0.000013 0.091729 119.865814 201 B(36,35,65) = 118.992781 0.000014 -0.016760 118.976021 202 B(36,37,38) = 119.626144 0.000018 -0.004505 119.621638 203 B(36,37,67) = 120.187463 -0.000020 -0.104395 120.083068 204 B(37,36,66) = 120.120583 -0.000002 -0.097792 120.022791 205 B(37,38,39) = 120.051927 -0.000009 -0.004558 120.047369 206 B(37,38,68) = 120.128450 0.000009 0.046282 120.174732 207 B(38,37,67) = 120.186324 0.000002 0.108878 120.295202 208 B(38,39,69) = 119.438161 0.000014 -0.021405 119.416755 209 B(39,38,68) = 119.819449 0.000000 -0.041715 119.777734 210 D(1,2,3,4) = -100.063829 0.000032 2.091351 -97.972478 211 D(1,2,3,8) = 64.633247 0.000033 2.719561 67.352807 212 D(1,2,9,10) = 163.925458 -0.000015 -1.090361 162.835097 213 D(1,2,9,14) = -17.227806 -0.000018 -1.468130 -18.695936 214 D(1,2,15,16) = 43.260253 -0.000020 -2.678810 40.581443 215 D(1,2,15,20) = -133.527326 -0.000007 -1.018651 -134.545977 216 D(1,15,2,3) = 101.210858 0.000054 2.948499 104.159357 217 D(1,15,2,9) = -148.234829 0.000034 1.874620 -146.360209 218 D(1,15,16,17) = -145.184261 -0.000017 -1.200594 -146.384854 219 D(1,15,16,50) = 35.338373 -0.000030 -1.990786 33.347587 220 D(1,15,20,19) = 116.982535 0.000013 0.736745 117.719281 221 D(1,15,20,54) = -62.488659 0.000022 0.923075 -61.565584 222 D(1,21,22,23) = -100.125688 0.000032 2.125312 -98.000376 223 D(1,21,22,27) = 64.674733 0.000033 2.745653 67.420386 224 D(1,21,28,29) = 43.296103 -0.000020 -2.594585 40.701518 225 D(1,21,28,33) = -133.380957 -0.000007 -0.968914 -134.349871 226 D(1,21,34,35) = 163.976915 -0.000015 -1.161369 162.815546 227 D(1,21,34,39) = -17.215350 -0.000018 -1.481189 -18.696539 228 D(1,28,21,22) = 101.214287 0.000054 2.896959 104.111245 229 D(1,28,21,34) = -148.258096 0.000034 1.838331 -146.419765 230 D(1,28,29,30) = -145.115730 -0.000017 -1.202375 -146.318105 231 D(1,28,29,60) = 35.421897 -0.000030 -2.012330 33.409567 232 D(1,28,33,32) = 116.870249 0.000013 0.852145 117.722394 233 D(1,28,33,64) = -62.602264 0.000022 1.034304 -61.567961 234 D(2,1,15,16) = -143.051383 0.000006 -1.514142 -144.565525 235 D(2,1,15,20) = 88.134493 -0.000013 -1.994929 86.139564 236 D(2,1,28,21) = -156.616247 0.000055 7.158182 -149.458065 237 D(2,1,28,29) = 60.398919 0.000060 5.688957 66.087875 238 D(2,1,28,33) = -68.336410 0.000040 5.117638 -63.218772 239 D(2,3,4,5) = 164.815895 0.000002 0.591953 165.407848 240 D(2,3,4,40) = -13.505995 -0.000001 0.352315 -13.153680 241 D(2,3,8,7) = -164.966167 0.000009 -0.308431 -165.274598 242 D(2,3,8,44) = 13.672852 -0.000001 -0.231045 13.441807 243 D(2,9,10,11) = 179.039147 -0.000004 -0.519599 178.519548 244 D(2,9,10,45) = -1.209860 -0.000005 -0.578459 -1.788318 245 D(2,9,14,13) = -178.916308 0.000003 0.518546 -178.397762 246 D(2,9,14,49) = 1.196476 0.000003 0.568170 1.764646 247 D(2,15,1,21) = -156.536905 0.000054 7.287314 -149.249591 248 D(2,15,1,28) = -110.943216 0.000006 2.202579 -108.740637 249 D(2,15,16,17) = -175.060652 0.000029 1.698202 -173.362450 250 D(2,15,16,50) = 5.461981 0.000016 0.908010 6.369991 251 D(2,15,20,19) = 175.384413 -0.000031 -1.772509 173.611903 252 D(2,15,20,54) = -4.086782 -0.000023 -1.586180 -5.672961 253 D(3,2,1,15) = -109.454043 0.000011 -0.469619 -109.923662 254 D(3,2,1,28) = -11.914872 -0.000046 -4.245595 -16.160466 255 D(3,2,9,10) = 38.044057 -0.000007 0.544736 38.588792 256 D(3,2,9,14) = -143.109207 -0.000010 0.166966 -142.942241 257 D(3,2,15,16) = 144.471112 0.000034 0.269688 144.740800 258 D(3,2,15,20) = -32.316468 0.000047 1.929848 -30.386620 259 D(3,4,5,6) = 0.193628 -0.000012 -0.298557 -0.104929 260 D(3,4,5,41) = -179.358804 -0.000003 -0.236645 -179.595449 261 D(3,8,7,6) = 0.601044 -0.000013 -0.386440 0.214604 262 D(3,8,7,43) = 179.891253 -0.000008 -0.127545 179.763708 263 D(4,3,2,9) = 49.945158 -0.000018 -1.314774 48.630384 264 D(4,3,2,15) = 159.329440 -0.000052 -3.060844 156.268596 265 D(4,3,8,7) = -0.209874 0.000012 0.381834 0.171960 266 D(4,3,8,44) = 178.429145 0.000002 0.459220 178.888365 267 D(4,5,6,7) = 0.196054 0.000011 0.297206 0.493260 268 D(4,5,6,42) = -179.664238 0.000008 0.140741 -179.523497 269 D(5,4,3,8) = -0.187428 0.000001 -0.039557 -0.226986 270 D(5,6,7,8) = -0.591013 0.000002 0.042480 -0.548533 271 D(5,6,7,43) = -179.879376 -0.000004 -0.217940 -180.097316 272 D(6,5,4,40) = 178.531215 -0.000009 -0.060576 178.470639 273 D(6,7,8,44) = -178.050215 -0.000003 -0.459366 -178.509581 274 D(7,6,5,41) = 179.746229 0.000002 0.235387 179.981615 275 D(8,3,2,9) = -145.357766 -0.000017 -0.686564 -146.044330 276 D(8,3,2,15) = -35.973484 -0.000051 -2.432634 -38.406118 277 D(8,3,4,40) = -178.509318 -0.000003 -0.279195 -178.788513 278 D(8,7,6,42) = 179.269405 0.000005 0.198802 179.468207 279 D(9,2,1,15) = 122.876598 0.000025 1.459303 124.335901 280 D(9,2,1,28) = -139.584230 -0.000032 -2.316673 -141.900903 281 D(9,2,15,16) = -104.974575 0.000014 -0.804190 -105.778765 282 D(9,2,15,20) = 78.237845 0.000026 0.855969 79.093815 283 D(9,10,11,12) = -0.178729 -0.000000 0.002746 -0.175983 284 D(9,10,11,46) = 179.856098 -0.000000 0.051607 179.907706 285 D(9,14,13,12) = -0.123719 0.000000 -0.042637 -0.166356 286 D(9,14,13,48) = -179.964917 -0.000000 -0.049340 -180.014257 287 D(10,9,2,15) = -74.839045 0.000035 2.009980 -72.829064 288 D(10,9,14,13) = -0.028899 0.000000 0.162222 0.133322 289 D(10,9,14,49) = -179.916115 0.000001 0.211846 -179.704269 290 D(10,11,12,13) = 0.023144 0.000001 0.119675 0.142818 291 D(10,11,12,47) = 179.925515 0.000001 0.109328 180.034843 292 D(11,10,9,14) = 0.179939 -0.000000 -0.142352 0.037586 293 D(11,12,13,14) = 0.126318 -0.000001 -0.100065 0.026253 294 D(11,12,13,48) = 179.966956 -0.000000 -0.093393 179.873563 295 D(12,11,10,45) = -179.932607 0.000001 0.061107 -179.871500 296 D(12,13,14,49) = 179.763784 -0.000000 -0.092197 179.671587 297 D(13,12,11,46) = 179.988184 0.000000 0.070826 180.059011 298 D(14,9,2,15) = 104.007691 0.000032 1.632211 105.639902 299 D(14,9,10,45) = 179.930932 -0.000001 -0.201212 179.729720 300 D(14,13,12,47) = -179.776043 -0.000001 -0.089494 -179.865537 301 D(15,1,21,22) = -11.965230 -0.000046 -4.359808 -16.325038 302 D(15,1,21,28) = 97.492861 -0.000056 -3.880830 93.612031 303 D(15,1,21,34) = -139.442807 -0.000031 -2.413047 -141.855854 304 D(15,1,28,21) = -110.920541 0.000006 2.054431 -108.866110 305 D(15,1,28,29) = 106.094625 0.000011 0.585205 106.679830 306 D(15,1,28,33) = -22.640703 -0.000009 0.013886 -22.626817 307 D(15,2,1,28) = 97.539172 -0.000057 -3.775976 93.763196 308 D(15,16,17,18) = -0.860613 -0.000005 -0.048676 -0.909290 309 D(15,16,17,51) = 179.831462 -0.000009 -0.278612 179.552850 310 D(15,20,19,18) = 0.041592 0.000003 -0.181380 -0.139788 311 D(15,20,19,53) = -179.786509 0.000007 0.092638 -179.693870 312 D(16,15,1,21) = 60.411712 0.000059 5.773172 66.184884 313 D(16,15,1,28) = 106.005401 0.000012 0.688436 106.693838 314 D(16,15,20,19) = -1.435191 -0.000017 -0.055033 -1.490224 315 D(16,15,20,54) = 179.093614 -0.000008 0.131297 179.224911 316 D(16,17,18,19) = -0.576465 -0.000010 -0.192309 -0.768774 317 D(16,17,18,52) = -179.899620 -0.000002 -0.186485 -180.086105 318 D(17,16,15,20) = 1.846724 0.000018 0.173459 2.020183 319 D(17,18,19,20) = 0.981650 0.000011 0.306633 1.288283 320 D(17,18,19,53) = -179.190574 0.000007 0.031687 -179.158887 321 D(18,17,16,50) = 178.616858 0.000008 0.741859 179.358717 322 D(18,19,20,54) = 179.518974 -0.000006 -0.364480 179.154494 323 D(19,18,17,51) = 178.728814 -0.000006 0.039060 178.767874 324 D(20,15,1,21) = -68.402412 0.000040 5.292385 -63.110027 325 D(20,15,1,28) = -22.808723 -0.000007 0.207650 -22.601073 326 D(20,15,16,50) = -177.630643 0.000005 -0.616733 -178.247376 327 D(20,19,18,52) = -179.694714 0.000003 0.300622 -179.394092 328 D(21,1,28,29) = -142.984834 0.000005 -1.469226 -144.454060 329 D(21,1,28,33) = 88.279838 -0.000014 -2.040545 86.239293 330 D(21,22,23,24) = 164.936048 0.000001 0.564449 165.500497 331 D(21,22,23,55) = -13.400011 -0.000002 0.335845 -13.064166 332 D(21,22,27,26) = -165.091430 0.000009 -0.295742 -165.387172 333 D(21,22,27,59) = 13.568937 -0.000001 -0.210816 13.358121 334 D(21,28,29,30) = -174.974735 0.000029 1.657815 -173.316919 335 D(21,28,29,60) = 5.562892 0.000015 0.847861 6.410753 336 D(21,28,33,32) = 175.264791 -0.000031 -1.728661 173.536130 337 D(21,28,33,64) = -4.207722 -0.000023 -1.546503 -5.754225 338 D(21,34,35,36) = 179.008437 -0.000004 -0.477346 178.531091 339 D(21,34,35,65) = -1.247873 -0.000004 -0.534720 -1.782593 340 D(21,34,39,38) = -178.890717 0.000003 0.480756 -178.409960 341 D(21,34,39,69) = 1.233986 0.000003 0.522148 1.756134 342 D(22,21,1,28) = -109.458091 0.000011 -0.478978 -109.937069 343 D(22,21,28,29) = 144.510389 0.000033 0.302374 144.812763 344 D(22,21,28,33) = -32.166671 0.000046 1.928045 -30.238626 345 D(22,21,34,35) = 38.301691 -0.000007 0.510161 38.811852 346 D(22,21,34,39) = -142.890575 -0.000009 0.190341 -142.700233 347 D(22,23,24,25) = 0.199393 -0.000012 -0.282263 -0.082870 348 D(22,23,24,56) = -179.364094 -0.000003 -0.228177 -179.592271 349 D(22,27,26,25) = 0.615346 -0.000013 -0.381613 0.233733 350 D(22,27,26,58) = 179.905817 -0.000008 -0.126136 179.779681 351 D(23,22,21,28) = 159.126372 -0.000050 -3.019968 156.106404 352 D(23,22,21,34) = 49.752810 -0.000018 -1.278033 48.474777 353 D(23,22,27,26) = -0.230664 0.000011 0.384675 0.154011 354 D(23,22,27,59) = 178.429703 0.000002 0.469601 178.899304 355 D(23,24,25,26) = 0.183455 0.000010 0.288874 0.472329 356 D(23,24,25,57) = -179.673704 0.000007 0.133013 -179.540691 357 D(24,23,22,27) = -0.176594 0.000001 -0.053010 -0.229605 358 D(24,25,26,27) = -0.588265 0.000002 0.040241 -0.548024 359 D(24,25,26,58) = -179.876988 -0.000003 -0.216522 -180.093510 360 D(25,24,23,55) = 178.550654 -0.000009 -0.054485 178.496168 361 D(25,26,27,59) = -178.056828 -0.000003 -0.462521 -178.519349 362 D(26,25,24,56) = 179.744711 0.000001 0.234844 179.979555 363 D(27,22,21,28) = -36.073207 -0.000049 -2.399627 -38.472834 364 D(27,22,21,34) = -145.446769 -0.000017 -0.657691 -146.104460 365 D(27,22,23,55) = -178.512654 -0.000002 -0.281614 -178.794268 366 D(27,26,25,57) = 179.269061 0.000005 0.195923 179.464984 367 D(28,1,21,34) = 123.064332 0.000025 1.467782 124.532114 368 D(28,21,34,35) = -74.557032 0.000034 1.954121 -72.602911 369 D(28,21,34,39) = 104.250702 0.000031 1.634301 105.885004 370 D(28,29,30,31) = -0.825569 -0.000005 -0.051519 -0.877088 371 D(28,29,30,61) = 179.844462 -0.000009 -0.283497 179.560965 372 D(28,33,32,31) = 0.055379 0.000003 -0.185089 -0.129709 373 D(28,33,32,63) = -179.775030 0.000007 0.088838 -179.686193 374 D(29,28,21,34) = -104.961993 0.000013 -0.756254 -105.718247 375 D(29,28,33,32) = -1.442899 -0.000017 -0.044414 -1.487312 376 D(29,28,33,64) = 179.084588 -0.000008 0.137744 179.222333 377 D(29,30,31,32) = -0.605427 -0.000010 -0.182008 -0.787435 378 D(29,30,31,62) = -179.921043 -0.000002 -0.185375 -180.106418 379 D(30,29,28,33) = 1.829945 0.000018 0.166082 1.996027 380 D(30,31,32,33) = 0.986402 0.000011 0.299704 1.286106 381 D(30,31,32,63) = -179.183465 0.000006 0.024796 -179.158669 382 D(31,30,29,60) = 178.636782 0.000009 0.758905 179.395687 383 D(31,32,33,64) = 179.534017 -0.000006 -0.363950 179.170067 384 D(32,31,30,61) = 178.722148 -0.000006 0.051239 178.773387 385 D(33,28,21,34) = 78.360947 0.000026 0.869417 79.230364 386 D(33,28,29,60) = -177.632428 0.000005 -0.643872 -178.276300 387 D(33,32,31,62) = -179.697446 0.000004 0.302854 -179.394592 388 D(34,35,36,37) = -0.180853 -0.000000 0.006982 -0.173870 389 D(34,35,36,66) = 179.854736 -0.000000 0.055179 179.909915 390 D(34,39,38,37) = -0.112960 0.000000 -0.052278 -0.165238 391 D(34,39,38,68) = -179.961224 -0.000000 -0.056457 -180.017681 392 D(35,34,39,38) = -0.040924 0.000000 0.179734 0.138810 393 D(35,34,39,69) = -179.916221 0.000001 0.221126 -179.695096 394 D(35,36,37,38) = 0.023793 0.000001 0.123655 0.147448 395 D(35,36,37,67) = 179.928471 0.000001 0.109466 180.037937 396 D(36,35,34,39) = 0.187629 -0.000000 -0.157136 0.030493 397 D(36,37,38,39) = 0.121402 -0.000001 -0.101358 0.020044 398 D(36,37,38,68) = 179.969194 -0.000000 -0.097298 179.871897 399 D(37,36,35,65) = -179.927436 0.000001 0.063769 -179.863667 400 D(37,38,39,69) = 179.762601 -0.000000 -0.093556 179.669045 401 D(38,37,36,66) = 179.988080 0.000000 0.075450 180.063530 402 D(39,34,35,65) = 179.931318 -0.000001 -0.214510 179.716808 403 D(39,38,37,67) = -179.783277 -0.000001 -0.086932 -179.870209 404 D(40,4,5,41) = -1.021217 0.000001 0.001336 -1.019881 405 D(41,5,6,42) = -0.114064 -0.000001 0.078922 -0.035142 406 D(42,6,7,43) = -0.018958 -0.000001 -0.061618 -0.080576 407 D(43,7,8,44) = 1.239994 0.000002 -0.200471 1.039523 408 D(45,10,11,46) = 0.102220 0.000001 0.109968 0.212189 409 D(46,11,12,47) = -0.109444 0.000001 0.060480 -0.048965 410 D(47,12,13,48) = 0.064596 -0.000000 -0.082823 -0.018227 411 D(48,13,14,49) = -0.077414 -0.000001 -0.098900 -0.176314 412 D(50,16,17,51) = -0.691067 0.000004 0.511923 -0.179144 413 D(51,17,18,52) = -0.594341 0.000002 0.044884 -0.549457 414 D(52,18,19,53) = 0.133062 -0.000001 0.025676 0.158738 415 D(53,19,20,54) = -0.309126 -0.000001 -0.090462 -0.399588 416 D(55,23,24,56) = -1.012833 0.000000 -0.000399 -1.013232 417 D(56,24,25,57) = -0.112447 -0.000001 0.078982 -0.033465 418 D(57,25,26,58) = -0.019662 -0.000001 -0.060840 -0.080502 419 D(58,26,27,59) = 1.233643 0.000002 -0.207044 1.026600 420 D(60,29,30,61) = -0.693187 0.000005 0.526927 -0.166260 421 D(61,30,31,62) = -0.593468 0.000002 0.047873 -0.545595 422 D(62,31,32,63) = 0.132687 -0.000001 0.027946 0.160633 423 D(63,32,33,64) = -0.296392 -0.000001 -0.090024 -0.386416 424 D(65,35,36,66) = 0.108153 0.000001 0.111966 0.220119 425 D(66,36,37,67) = -0.107242 0.000001 0.061261 -0.045981 426 D(67,37,38,68) = 0.064515 -0.000000 -0.082871 -0.018356 427 D(68,38,39,69) = -0.085663 -0.000000 -0.097735 -0.183399 428 R(1,5) = 4.854505 0.009825 0.044061 4.898566 429 R(1,6) = 5.125467 0.024166 0.065387 5.190854 430 R(1,7) = 4.532444 0.036794 0.083418 4.615862 431 R(1,18) = 5.289324 0.053559 0.118170 5.407494 432 R(1,24) = 4.855251 0.010729 0.042344 4.897595 433 R(1,25) = 5.126946 0.024315 0.063307 5.190253 434 R(1,26) = 4.533669 0.036505 0.081645 4.615314 435 R(1,31) = 5.291489 0.053426 0.119675 5.411164 436 R(3,29) = 3.966046 -0.004299 0.047867 4.013913 437 R(4,10) = 3.415360 -0.004317 -0.010241 3.405119 438 R(5,30) = 3.834122 0.002841 0.035272 3.869393 439 R(6,30) = 3.420632 0.009511 0.024299 3.444931 440 R(7,29) = 3.809406 -0.000863 0.010462 3.819868 441 R(7,30) = 3.513799 0.014324 0.028789 3.542589 442 R(7,31) = 3.732517 -0.000012 -0.008041 3.724476 443 R(8,20) = 3.255583 -0.000011 0.005522 3.261105 444 R(8,29) = 3.787032 0.005560 0.031718 3.818750 445 R(16,22) = 3.962444 -0.004079 0.048623 4.011067 446 R(16,26) = 3.809043 -0.000909 0.010282 3.819325 447 R(16,27) = 3.783959 0.005758 0.031739 3.815697 448 R(17,24) = 3.834879 0.003265 0.036092 3.870971 449 R(17,25) = 3.422285 0.008800 0.024264 3.446549 450 R(17,26) = 3.513282 0.014392 0.028274 3.541556 451 R(18,26) = 3.733665 -0.000270 -0.007978 3.725687 452 R(23,35) = 3.414831 -0.004072 -0.009437 3.405394 453 R(27,33) = 3.256374 -0.000429 0.005002 3.261376 --------------------------------------------------------------------------- Successfully symmetrized geometry. ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). --------------------------------------------------------------------------------------------- Step Total Energy Delta E MAX Force RMS Force MAX Disp RMS Disp --------------------------------------------------------------------------------------------- Convergence Criteria 1.00e-06 * 3.00e-04 * o 1.20e-03 * o --------------------------------------------------------------------------------------------- 4 -6926.93282343 -1.77e-02 7.35e-03 1.41e-03 o 2.33e-01 3.56e-02 o ~ --------------------------------------------------------------------------------------------- Writing optimization data to binary file. Structure for next step: Cartesian Geometry (in Angstrom) PD -0.2730288370 0.5538498528 -0.8579862024 P 1.4551303717 1.6751063558 0.0192523254 C 0.8666486837 1.8474226578 1.7432491125 C 0.2593739624 3.0323229936 2.1395987310 C -0.4603953727 3.1004563970 3.3224007800 C -0.5831562173 1.9811311709 4.1231435060 C 0.0258084180 0.7937502976 3.7419405332 C 0.7399362932 0.7277862965 2.5652133999 C 2.4171075091 3.2117625968 -0.2965587476 C 3.2360822958 3.7929046715 0.6714174077 C 3.9697989373 4.9320962478 0.3913922335 C 3.9015200795 5.5126034291 -0.8679014649 C 3.0940088607 4.9470886076 -1.8384205740 C 2.3560693521 3.8045022257 -1.5510182653 C 2.7652228184 0.4046613911 0.0240179062 C 2.8609221067 -0.4357320644 -1.0820764018 C 3.7372728943 -1.5065273932 -1.0917068780 C 4.5473249113 -1.7393665966 0.0059243590 C 4.4911370816 -0.8943218330 1.1011825235 C 3.6036476010 0.1696226653 1.1083617854 P -1.7090616116 -1.1640570937 -0.8075418825 C -0.5219920155 -2.5489418753 -0.6591136479 C -0.1537576326 -3.2545012295 -1.7978550408 C 0.9466240714 -4.0977519219 -1.7861497320 C 1.6940147751 -4.2439524207 -0.6331217674 C 1.3313315163 -3.5506859064 0.5131230518 C 0.2379876140 -2.7117044674 0.4989701194 C -2.4967678989 -0.9553049107 0.8252496019 C -2.8170627385 0.3374240224 1.2317125111 C -3.2886038789 0.5884255174 2.5080655544 C -3.4635509850 -0.4609903511 3.3930565880 C -3.1830292824 -1.7572478257 2.9959462106 C -2.7013968670 -2.0001317472 1.7197304800 C -3.0917300456 -1.8464915953 -1.8119139928 C -3.5546515388 -3.1528165062 -1.6554208702 C -4.6166109086 -3.6255283437 -2.4060835278 C -5.2408982995 -2.7968566387 -3.3286916508 C -4.7930759877 -1.4985470337 -3.4945364995 C -3.7234679296 -1.0294172701 -2.7403909199 H 0.3246463941 3.9120983334 1.5116489159 H -0.9322677141 4.0310537905 3.6115741418 H -1.1510273456 2.0292917204 5.0434489450 H -0.0661810421 -0.0854900680 4.3667476937 H 1.1881583668 -0.2112001467 2.2702003194 H 3.3014989668 3.3566881409 1.6603398837 H 4.5989309434 5.3698125260 1.1560904156 H 4.4762716161 6.4036721447 -1.0866863564 H 3.0324472016 5.3935015425 -2.8227900608 H 1.7225833491 3.3730677031 -2.3174624133 H 2.2359122264 -0.2496614251 -1.9460173588 H 3.7925949385 -2.1531084609 -1.9576458089 H 5.2338841647 -2.5768340740 0.0039980211 H 5.1335841161 -1.0668068160 1.9549965548 H 3.5632714469 0.8121656427 1.9787813317 H -0.7136787842 -3.1327802249 -2.7166891096 H 1.2220750979 -4.6342947024 -2.6853620224 H 2.5580788383 -4.8959183624 -0.6230731503 H 1.9126813583 -3.6629745619 1.4194023618 H -0.0172344687 -2.1601140559 1.3935504776 H -2.6904536908 1.1588803549 0.5382583765 H -3.5256172658 1.6006713047 2.8083969683 H -3.8306996694 -0.2697054756 4.3937153467 H -3.3321167109 -2.5808650604 3.6821659204 H -2.4745285328 -3.0185115950 1.4306203339 H -3.0798504063 -3.8155877437 -0.9427722559 H -4.9611047465 -4.6430792758 -2.2717494811 H -6.0721824689 -3.1670131573 -3.9153660369 H -5.2719593047 -0.8453158297 -4.2128966423 H -3.3775070044 -0.0120739575 -2.8824864161 -------------------------- OPTKING Finished Execution -------------------------- Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: PD -0.264684764221 0.538575563411 -0.833584692324 P 1.463474451315 1.659832070867 0.043653838920 C 0.874992760980 1.832148373535 1.767650632793 C 0.267718037334 3.017048714009 2.164000252814 C -0.452051300575 3.085182117614 3.346802306490 C -0.574812145729 1.965856887132 4.147545035578 C 0.034152491982 0.778476009235 3.766342061296 C 0.748280369965 0.712512007885 2.589614923423 C 2.425451592474 3.196488317858 -0.272157235324 C 3.244426382372 3.777630394931 0.695818923769 C 3.978143026772 4.916821975668 0.415793748414 C 3.909864168754 5.497329159275 -0.843499954948 C 3.102352946720 4.931814335497 -1.814019067832 C 2.364413435278 3.789227949145 -1.526616758041 C 2.773566903190 0.389387101198 0.048419419656 C 2.869266191815 -0.451006357682 -1.057674892700 C 3.745616982845 -1.521801690690 -1.067305368930 C 4.555669003072 -1.754640894931 0.030325872449 C 4.499481173135 -0.909596128083 1.125584041202 C 3.611991689091 0.154348374463 1.132763303121 P -1.700717544419 -1.179331389802 -0.783140372277 C -0.513647943667 -2.564216176851 -0.634712137051 C -0.145413559316 -3.269775533833 -1.773453534446 C 0.954968148995 -4.113026229534 -1.761748225624 C 1.702358855625 -4.259226728944 -0.608720256480 C 1.339675595468 -3.565960211902 0.537524567201 C 0.246331688832 -2.726978769610 0.523371634752 C -2.488423834856 -0.970579206017 0.849651118582 C -2.808718675719 0.322149732230 1.256114029343 C -3.280259817898 0.573151228205 2.532467077686 C -3.455206924691 -0.476264644424 3.417458114747 C -3.174685221047 -1.772522124095 3.020347735739 C -2.693052803746 -2.015406046548 1.744132000118 C -3.083385983894 -1.861765894075 -1.787512486539 C -3.546307478856 -3.168090810117 -1.631019363314 C -4.608266852851 -3.640802649501 -2.381682023847 C -5.232554246202 -2.812130941177 -3.304290150480 C -4.784731932647 -1.513821331092 -3.470134999877 C -3.715123870330 -1.044691565682 -2.715989417271 H 0.332990469289 3.896824057250 1.536050435202 H -0.923923643886 4.015779514796 3.635975669364 H -1.142683276225 2.014017436894 5.067850478215 H -0.057836968494 -0.100764359899 4.391149224229 H 1.196502445366 -0.226474439009 2.294601841712 H 3.309843053684 3.341413862564 1.684741403651 H 4.607275035366 5.354538255571 1.180491933584 H 4.484615707570 6.388397878377 -1.062284847261 H 3.040791287405 5.378227272206 -2.798388558530 H 1.730927429728 3.357793424832 -2.293060908965 H 2.244256309053 -0.264935717605 -1.921615853072 H 3.800939027299 -2.168382760883 -1.933244303149 H 5.242228259176 -2.592108375636 0.028399534551 H 5.141928210124 -1.082081111713 1.979398075875 H 3.571615534762 0.796891354407 2.003182852858 H -0.705334713097 -3.148054528754 -2.692287606875 H 1.230419176554 -4.649569012143 -2.660960519534 H 2.566422922258 -4.911192673139 -0.598671639331 H 1.921025439705 -3.678248867777 1.443803880819 H -0.008890394929 -2.175388355948 1.417951996453 H -2.682109627531 1.143606067928 0.562659892055 H -3.517273205761 1.585397019434 2.832798492755 H -3.822355610582 -0.284979768174 4.418116877340 H -3.323772650095 -2.596139362048 3.706567448264 H -2.466184468616 -3.033785898390 1.455021852885 H -3.071506344505 -3.830862050177 -0.918370746228 H -4.952760692138 -4.658353585542 -2.247347976630 H -6.063838418908 -3.182287461300 -3.890964538876 H -5.263615251506 -0.860590124533 -4.188495145432 H -3.369162943748 -0.027348249025 -2.858084914025 gradient() will perform analytic gradient computation. *** tstart() called on ubuntu-thore *** at Sat Nov 2 02:38:42 2019 => Loading Basis Set <= Name: STO-3G Role: ORBITAL Keyword: BASIS atoms 1 entry PD line 873 file /home/ubuntu/psi4conda/share/psi4/basis/sto-3g.gbs atoms 2, 21 entry P line 167 file /home/ubuntu/psi4conda/share/psi4/basis/sto-3g.gbs atoms 3-20, 22-39 entry C line 61 file /home/ubuntu/psi4conda/share/psi4/basis/sto-3g.gbs atoms 40-69 entry H line 19 file /home/ubuntu/psi4conda/share/psi4/basis/sto-3g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UHF Reference 8 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- PD -0.264684764221 0.538575563411 -0.833584692324 105.903480400000 P 1.463474451315 1.659832070867 0.043653838920 30.973761998420 C 0.874992760980 1.832148373535 1.767650632793 12.000000000000 C 0.267718037334 3.017048714009 2.164000252814 12.000000000000 C -0.452051300575 3.085182117614 3.346802306490 12.000000000000 C -0.574812145729 1.965856887132 4.147545035578 12.000000000000 C 0.034152491982 0.778476009235 3.766342061296 12.000000000000 C 0.748280369965 0.712512007885 2.589614923423 12.000000000000 C 2.425451592474 3.196488317858 -0.272157235324 12.000000000000 C 3.244426382372 3.777630394931 0.695818923769 12.000000000000 C 3.978143026772 4.916821975668 0.415793748414 12.000000000000 C 3.909864168754 5.497329159275 -0.843499954948 12.000000000000 C 3.102352946720 4.931814335497 -1.814019067832 12.000000000000 C 2.364413435278 3.789227949145 -1.526616758041 12.000000000000 C 2.773566903190 0.389387101198 0.048419419656 12.000000000000 C 2.869266191815 -0.451006357682 -1.057674892700 12.000000000000 C 3.745616982845 -1.521801690690 -1.067305368930 12.000000000000 C 4.555669003072 -1.754640894931 0.030325872449 12.000000000000 C 4.499481173135 -0.909596128083 1.125584041202 12.000000000000 C 3.611991689091 0.154348374463 1.132763303121 12.000000000000 P -1.700717544419 -1.179331389802 -0.783140372277 30.973761998420 C -0.513647943667 -2.564216176851 -0.634712137051 12.000000000000 C -0.145413559316 -3.269775533833 -1.773453534446 12.000000000000 C 0.954968148995 -4.113026229534 -1.761748225624 12.000000000000 C 1.702358855625 -4.259226728944 -0.608720256480 12.000000000000 C 1.339675595468 -3.565960211902 0.537524567201 12.000000000000 C 0.246331688832 -2.726978769610 0.523371634752 12.000000000000 C -2.488423834856 -0.970579206017 0.849651118582 12.000000000000 C -2.808718675719 0.322149732230 1.256114029343 12.000000000000 C -3.280259817898 0.573151228205 2.532467077686 12.000000000000 C -3.455206924691 -0.476264644424 3.417458114747 12.000000000000 C -3.174685221047 -1.772522124095 3.020347735739 12.000000000000 C -2.693052803746 -2.015406046548 1.744132000118 12.000000000000 C -3.083385983894 -1.861765894075 -1.787512486539 12.000000000000 C -3.546307478856 -3.168090810117 -1.631019363314 12.000000000000 C -4.608266852851 -3.640802649501 -2.381682023847 12.000000000000 C -5.232554246202 -2.812130941177 -3.304290150480 12.000000000000 C -4.784731932647 -1.513821331092 -3.470134999877 12.000000000000 C -3.715123870330 -1.044691565682 -2.715989417271 12.000000000000 H 0.332990469289 3.896824057250 1.536050435202 1.007825032230 H -0.923923643886 4.015779514796 3.635975669364 1.007825032230 H -1.142683276225 2.014017436894 5.067850478215 1.007825032230 H -0.057836968494 -0.100764359899 4.391149224229 1.007825032230 H 1.196502445366 -0.226474439009 2.294601841712 1.007825032230 H 3.309843053684 3.341413862564 1.684741403651 1.007825032230 H 4.607275035366 5.354538255571 1.180491933584 1.007825032230 H 4.484615707570 6.388397878377 -1.062284847261 1.007825032230 H 3.040791287405 5.378227272206 -2.798388558530 1.007825032230 H 1.730927429728 3.357793424832 -2.293060908965 1.007825032230 H 2.244256309053 -0.264935717605 -1.921615853072 1.007825032230 H 3.800939027299 -2.168382760883 -1.933244303149 1.007825032230 H 5.242228259176 -2.592108375636 0.028399534551 1.007825032230 H 5.141928210124 -1.082081111713 1.979398075875 1.007825032230 H 3.571615534762 0.796891354407 2.003182852858 1.007825032230 H -0.705334713097 -3.148054528754 -2.692287606875 1.007825032230 H 1.230419176554 -4.649569012143 -2.660960519534 1.007825032230 H 2.566422922258 -4.911192673139 -0.598671639331 1.007825032230 H 1.921025439705 -3.678248867777 1.443803880819 1.007825032230 H -0.008890394929 -2.175388355948 1.417951996453 1.007825032230 H -2.682109627531 1.143606067928 0.562659892055 1.007825032230 H -3.517273205761 1.585397019434 2.832798492755 1.007825032230 H -3.822355610582 -0.284979768174 4.418116877340 1.007825032230 H -3.323772650095 -2.596139362048 3.706567448264 1.007825032230 H -2.466184468616 -3.033785898390 1.455021852885 1.007825032230 H -3.071506344505 -3.830862050177 -0.918370746228 1.007825032230 H -4.952760692138 -4.658353585542 -2.247347976630 1.007825032230 H -6.063838418908 -3.182287461300 -3.890964538876 1.007825032230 H -5.263615251506 -0.860590124533 -4.188495145432 1.007825032230 H -3.369162943748 -0.027348249025 -2.858084914025 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.00398 B = 0.00221 C = 0.00201 [cm^-1] Rotational constants: A = 119.38827 B = 66.25524 C = 60.31735 [MHz] Nuclear repulsion = 6006.185043210310141 Charge = 0 Multiplicity = 1 Electrons = 322 Nalpha = 161 Nbeta = 161 ==> Algorithm <== SCF Algorithm Type is DIRECT. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: STO-3G Blend: STO-3G Number of shells: 159 Number of basis function: 255 Number of Cartesian functions: 257 Spherical Harmonics?: true Max angular momentum: 2 => Loading Basis Set <= Name: (STO-3G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1 entry PD line 4263 file /home/ubuntu/psi4conda/share/psi4/basis/def2-svp-jkfit.gbs atoms 2, 21 entry P line 825 file /home/ubuntu/psi4conda/share/psi4/basis/def2-svp-jkfit.gbs atoms 3-20, 22-39 entry C line 203 file /home/ubuntu/psi4conda/share/psi4/basis/def2-svp-jkfit.gbs atoms 40-69 entry H line 23 file /home/ubuntu/psi4conda/share/psi4/basis/def2-svp-jkfit.gbs => Loading Basis Set <= Name: STO-3G Role: ORBITAL Keyword: BASIS atoms 1 entry PD line 873 file /home/ubuntu/psi4conda/share/psi4/basis/sto-3g.gbs atoms 2, 21 entry P line 167 file /home/ubuntu/psi4conda/share/psi4/basis/sto-3g.gbs atoms 3-20, 22-39 entry C line 61 file /home/ubuntu/psi4conda/share/psi4/basis/sto-3g.gbs atoms 40-69 entry H line 19 file /home/ubuntu/psi4conda/share/psi4/basis/sto-3g.gbs Reading orbitals from file 180, no projection. Starting with a DF guess... ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 255 255 0 0 0 0 ------------------------------------------------------- Total 255 255 161 161 161 0 ------------------------------------------------------- ==> Integral Setup <== DFHelper Memory: AOs need 1.507 GiB; user supplied 5.588 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 8 Memory [MiB]: 5722 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 24.0984 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (STO-3G AUX) Blend: DEF2-SVP-JKFIT Number of shells: 1205 Number of basis function: 3751 Number of Cartesian functions: 4498 Spherical Harmonics?: true Max angular momentum: 6 Minimum eigenvalue in the overlap matrix is 1.6691313022E-01. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UHF iter 0: -6962.45460967046529 -6.96245e+03 2.89582e-03 @DF-UHF iter 1: -6962.47977670362161 -2.51670e-02 3.90797e-04 DIIS @DF-UHF iter 2: -6962.48678257266147 -7.00587e-03 2.30677e-04 DIIS @DF-UHF iter 3: -6962.49072868899020 -3.94612e-03 1.01215e-04 DIIS @DF-UHF iter 4: -6962.49279498645410 -2.06630e-03 6.55326e-05 DIIS @DF-UHF iter 5: -6962.49399868359615 -1.20370e-03 5.84072e-05 DIIS @DF-UHF iter 6: -6962.49651846426787 -2.51978e-03 4.83241e-05 DIIS @DF-UHF iter 7: -6962.49825150499964 -1.73304e-03 4.00721e-05 DIIS @DF-UHF iter 8: -6962.49945737683083 -1.20587e-03 3.14803e-05 DIIS @DF-UHF iter 9: -6962.50048136682744 -1.02399e-03 2.22471e-05 DIIS @DF-UHF iter 10: -6962.50112380080827 -6.42434e-04 1.41734e-05 DIIS @DF-UHF iter 11: -6962.50132910218599 -2.05301e-04 1.01073e-05 DIIS @DF-UHF iter 12: -6962.50142265811883 -9.35559e-05 7.84343e-06 DIIS @DF-UHF iter 13: -6962.50145212384086 -2.94657e-05 9.13087e-06 DIIS @DF-UHF iter 14: -6962.50143781818406 1.43057e-05 6.67709e-06 DIIS @DF-UHF iter 15: -6962.50144301511318 -5.19693e-06 4.05522e-06 DIIS @DF-UHF iter 16: -6962.50145558116128 -1.25660e-05 2.44555e-06 DIIS @DF-UHF iter 17: -6962.50145692864317 -1.34748e-06 1.97535e-06 DIIS @DF-UHF iter 18: -6962.50145863683429 -1.70819e-06 1.60400e-06 DIIS @DF-UHF iter 19: -6962.50146023157504 -1.59474e-06 1.31574e-06 DIIS @DF-UHF iter 20: -6962.50146128312554 -1.05155e-06 9.69511e-07 DIIS @DF-UHF iter 21: -6962.50146181538366 -5.32258e-07 8.81326e-07 DIIS @DF-UHF iter 22: -6962.50146198465518 -1.69272e-07 9.08377e-07 DIIS @DF-UHF iter 23: -6962.50146175533155 2.29324e-07 8.05765e-07 DIIS @DF-UHF iter 24: -6962.50146168009815 7.52334e-08 5.95738e-07 DIIS @DF-UHF iter 25: -6962.50146178048453 -1.00386e-07 6.48661e-07 DIIS @DF-UHF iter 26: -6962.50146174801557 3.24690e-08 6.18887e-07 DIIS @DF-UHF iter 27: -6962.50146167683124 7.11843e-08 3.91119e-07 DIIS @DF-UHF iter 28: -6962.50146163800673 3.88245e-08 1.88122e-07 DIIS @DF-UHF iter 29: -6962.50146164821490 -1.02082e-08 1.66622e-07 DIIS @DF-UHF iter 30: -6962.50146165123442 -3.01952e-09 1.72063e-07 DIIS @DF-UHF iter 31: -6962.50146164040052 1.08339e-08 1.43969e-07 DIIS @DF-UHF iter 32: -6962.50146162719102 1.32095e-08 1.12661e-07 DIIS @DF-UHF iter 33: -6962.50146162452802 2.66300e-09 9.60626e-08 DIIS @DF-UHF iter 34: -6962.50146162458623 -5.82077e-11 8.04534e-08 DIIS @DF-UHF iter 35: -6962.50146162724559 -2.65936e-09 6.60153e-08 DIIS @DF-UHF iter 36: -6962.50146162886449 -1.61890e-09 6.52955e-08 DIIS @DF-UHF iter 37: -6962.50146162929741 -4.32919e-10 6.62908e-08 DIIS @DF-UHF iter 38: -6962.50146162772216 1.57524e-09 6.00955e-08 DIIS @DF-UHF iter 39: -6962.50146162663077 1.09139e-09 5.19130e-08 DIIS @DF-UHF iter 40: -6962.50146162633246 2.98314e-10 4.50407e-08 DIIS @DF-UHF iter 41: -6962.50146162678357 -4.51109e-10 4.53368e-08 DIIS @DF-UHF iter 42: -6962.50146162672172 6.18456e-11 4.61412e-08 DIIS @DF-UHF iter 43: -6962.50146162679448 -7.27596e-11 4.56153e-08 DIIS @DF-UHF iter 44: -6962.50146162677993 1.45519e-11 4.68473e-08 DIIS @DF-UHF iter 45: -6962.50146162689634 -1.16415e-10 4.24509e-08 DIIS @DF-UHF iter 46: -6962.50146162719102 -2.94676e-10 3.52049e-08 DIIS @DF-UHF iter 47: -6962.50146162780220 -6.11180e-10 3.29983e-08 DIIS @DF-UHF iter 48: -6962.50146162806777 -2.65572e-10 3.31331e-08 DIIS @DF-UHF iter 49: -6962.50146162793317 1.34605e-10 3.31130e-08 DIIS @DF-UHF iter 50: -6962.50146162797319 -4.00178e-11 3.31127e-08 DIIS @DF-UHF iter 51: -6962.50146162796955 3.63798e-12 3.31165e-08 DIIS @DF-UHF iter 52: -6962.50146162790770 6.18456e-11 3.30782e-08 DIIS @DF-UHF iter 53: -6962.50146162772580 1.81899e-10 3.28384e-08 DIIS @DF-UHF iter 54: -6962.50146162771853 7.27596e-12 3.27856e-08 DIIS @DF-UHF iter 55: -6962.50146162776218 -4.36557e-11 3.28299e-08 DIIS @DF-UHF iter 56: -6962.50146162773672 2.54659e-11 3.27840e-08 DIIS @DF-UHF iter 57: -6962.50146162774399 -7.27596e-12 3.27264e-08 DIIS @DF-UHF iter 58: -6962.50146162781675 -7.27596e-11 3.27210e-08 DIIS @DF-UHF iter 59: -6962.50146162782403 -7.27596e-12 3.27229e-08 DIIS @DF-UHF iter 60: -6962.50146162775127 7.27596e-11 3.26933e-08 DIIS @DF-UHF iter 61: -6962.50146162757665 1.74623e-10 3.26752e-08 DIIS @DF-UHF iter 62: -6962.50146162767487 -9.82254e-11 3.28470e-08 DIIS @DF-UHF iter 63: -6962.50146162733290 3.41970e-10 3.25248e-08 DIIS @DF-UHF iter 64: -6962.50146162749661 -1.63709e-10 3.26585e-08 DIIS @DF-UHF iter 65: -6962.50146162749661 0.00000e+00 3.26638e-08 DIIS @DF-UHF iter 66: -6962.50146162720193 2.94676e-10 3.24739e-08 DIIS @DF-UHF iter 67: -6962.50146162712554 7.63976e-11 3.24612e-08 DIIS @DF-UHF iter 68: -6962.50146162717647 -5.09317e-11 3.25198e-08 DIIS @DF-UHF iter 69: -6962.50146162718011 -3.63798e-12 3.24484e-08 DIIS @DF-UHF iter 70: -6962.50146162712917 5.09317e-11 3.23395e-08 DIIS @DF-UHF iter 71: -6962.50146162711826 1.09139e-11 3.23552e-08 DIIS @DF-UHF iter 72: -6962.50146162712554 -7.27596e-12 3.23346e-08 DIIS @DF-UHF iter 73: -6962.50146162722740 -1.01863e-10 3.23193e-08 DIIS @DF-UHF iter 74: -6962.50146162721285 1.45519e-11 3.23112e-08 DIIS @DF-UHF iter 75: -6962.50146162704550 1.67347e-10 3.22197e-08 DIIS @DF-UHF iter 76: -6962.50146162672536 3.20142e-10 3.19547e-08 DIIS @DF-UHF iter 77: -6962.50146162685996 -1.34605e-10 3.16466e-08 DIIS @DF-UHF iter 78: -6962.50146162701276 -1.52795e-10 3.14629e-08 DIIS @DF-UHF iter 79: -6962.50146162727106 -2.58296e-10 3.14292e-08 DIIS @DF-UHF iter 80: -6962.50146162738383 -1.12777e-10 3.14427e-08 DIIS @DF-UHF iter 81: -6962.50146162735837 2.54659e-11 3.14252e-08 DIIS @DF-UHF iter 82: -6962.50146162739475 -3.63798e-11 3.10899e-08 DIIS @DF-UHF iter 83: -6962.50146162742749 -3.27418e-11 3.08946e-08 DIIS @DF-UHF iter 84: -6962.50146162780220 -3.74712e-10 3.08367e-08 DIIS @DF-UHF iter 85: -6962.50146162788224 -8.00355e-11 3.08776e-08 DIIS @DF-UHF iter 86: -6962.50146162767123 2.11003e-10 3.08082e-08 DIIS @DF-UHF iter 87: -6962.50146162767487 -3.63798e-12 3.08007e-08 DIIS @DF-UHF iter 88: -6962.50146162774399 -6.91216e-11 3.08118e-08 DIIS @DF-UHF iter 89: -6962.50146162767123 7.27596e-11 3.08504e-08 DIIS @DF-UHF iter 90: -6962.50146162778401 -1.12777e-10 3.07457e-08 DIIS @DF-UHF iter 91: -6962.50146162798410 -2.00089e-10 3.05012e-08 DIIS @DF-UHF iter 92: -6962.50146162857709 -5.92991e-10 2.97902e-08 DIIS @DF-UHF iter 93: -6962.50146162935926 -7.82165e-10 2.96975e-08 DIIS @DF-UHF iter 94: -6962.50146162943201 -7.27596e-11 2.97634e-08 DIIS @DF-UHF iter 95: -6962.50146162965393 -2.21917e-10 3.00031e-08 DIIS @DF-UHF iter 96: -6962.50146162974488 -9.09495e-11 2.96406e-08 DIIS @DF-UHF iter 97: -6962.50146163039244 -6.47560e-10 2.86453e-08 DIIS @DF-UHF iter 98: -6962.50146163184036 -1.44792e-09 2.76692e-08 DIIS @DF-UHF iter 99: -6962.50146163662794 -4.78758e-09 2.44750e-08 DIIS @DF-UHF iter 100: -6962.50146163817044 -1.54250e-09 2.30143e-08 DIIS @DF-UHF iter 101: -6962.50146163855970 -3.89264e-10 2.30699e-08 DIIS @DF-UHF iter 102: -6962.50146163853788 2.18279e-11 2.30189e-08 DIIS @DF-UHF iter 103: -6962.50146163857426 -3.63798e-11 2.30197e-08 DIIS @DF-UHF iter 104: -6962.50146163844693 1.27329e-10 2.29340e-08 DIIS @DF-UHF iter 105: -6962.50146163839963 4.72937e-11 2.32107e-08 DIIS @DF-UHF iter 106: -6962.50146163835598 4.36557e-11 2.34201e-08 DIIS @DF-UHF iter 107: -6962.50146163842146 -6.54836e-11 2.31180e-08 DIIS @DF-UHF iter 108: -6962.50146163869431 -2.72848e-10 2.15407e-08 DIIS @DF-UHF iter 109: -6962.50146163860700 8.73115e-11 2.13576e-08 DIIS @DF-UHF iter 110: -6962.50146163850150 1.05501e-10 2.14492e-08 DIIS @DF-UHF iter 111: -6962.50146163864338 -1.41881e-10 2.12271e-08 DIIS @DF-UHF iter 112: -6962.50146163973477 -1.09139e-09 1.99027e-08 DIIS @DF-UHF iter 113: -6962.50146164001126 -2.76486e-10 1.95744e-08 DIIS @DF-UHF iter 114: -6962.50146164013495 -1.23691e-10 1.99801e-08 DIIS @DF-UHF iter 115: -6962.50146164027319 -1.38243e-10 1.79409e-08 DIIS @DF-UHF iter 116: -6962.50146164068065 -4.07454e-10 1.65070e-08 DIIS @DF-UHF iter 117: -6962.50146164137186 -6.91216e-10 1.50379e-08 DIIS @DF-UHF iter 118: -6962.50146164173930 -3.67436e-10 1.48026e-08 DIIS @DF-UHF iter 119: -6962.50146164177204 -3.27418e-11 1.49598e-08 DIIS @DF-UHF iter 120: -6962.50146164173202 4.00178e-11 1.46377e-08 DIIS @DF-UHF iter 121: -6962.50146164174657 -1.45519e-11 1.47090e-08 DIIS @DF-UHF iter 122: -6962.50146164165562 9.09495e-11 1.50035e-08 DIIS @DF-UHF iter 123: -6962.50146164180842 -1.52795e-10 1.38360e-08 DIIS @DF-UHF iter 124: -6962.50146164188118 -7.27596e-11 1.34456e-08 DIIS @DF-UHF iter 125: -6962.50146164191756 -3.63798e-11 1.32008e-08 DIIS @DF-UHF iter 126: -6962.50146164191756 0.00000e+00 1.34763e-08 DIIS @DF-UHF iter 127: -6962.50146164196485 -4.72937e-11 1.26484e-08 DIIS @DF-UHF iter 128: -6962.50146164199759 -3.27418e-11 1.22394e-08 DIIS @DF-UHF iter 129: -6962.50146164199396 3.63798e-12 1.22653e-08 DIIS @DF-UHF iter 130: -6962.50146164201215 -1.81899e-11 1.24454e-08 DIIS @DF-UHF iter 131: -6962.50146164197940 3.27418e-11 1.21063e-08 DIIS @DF-UHF iter 132: -6962.50146164197577 3.63798e-12 1.19209e-08 DIIS @DF-UHF iter 133: -6962.50146164199032 -1.45519e-11 1.20272e-08 DIIS @DF-UHF iter 134: -6962.50146164197577 1.45519e-11 1.19797e-08 DIIS @DF-UHF iter 135: -6962.50146164199396 -1.81899e-11 1.25198e-08 DIIS @DF-UHF iter 136: -6962.50146164194302 5.09317e-11 1.11882e-08 DIIS @DF-UHF iter 137: -6962.50146164190301 4.00178e-11 1.07459e-08 DIIS @DF-UHF iter 138: -6962.50146164191392 -1.09139e-11 1.05715e-08 DIIS @DF-UHF iter 139: -6962.50146164195030 -3.63798e-11 1.06236e-08 DIIS @DF-UHF iter 140: -6962.50146164191756 3.27418e-11 1.04860e-08 DIIS @DF-UHF iter 141: -6962.50146164189573 2.18279e-11 9.32551e-09 DIIS DF guess converged. ==> DirectJK: Integral-Direct J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Integrals threads: 8 Schwarz Cutoff: 1E-12 @UHF iter 142: -6926.91405516557279 -6.92691e+03 2.31735e-03 DIIS @UHF iter 143: -6926.93342548101282 -1.93703e-02 2.55037e-04 DIIS @UHF iter 144: -6926.93600001549203 -2.57453e-03 1.27006e-04 DIIS @UHF iter 145: -6926.93778282817220 -1.78281e-03 8.29570e-05 DIIS @UHF iter 146: -6926.93920038563010 -1.41756e-03 6.22734e-05 DIIS @UHF iter 147: -6926.94068136456190 -1.48098e-03 5.37237e-05 DIIS @UHF iter 148: -6926.94407662821322 -3.39526e-03 3.60325e-05 DIIS @UHF iter 149: -6926.94662296028037 -2.54633e-03 3.87053e-05 DIIS @UHF iter 150: -6926.94677013005639 -1.47170e-04 1.68722e-05 DIIS @UHF iter 151: -6926.94706465163472 -2.94522e-04 2.58594e-05 DIIS @UHF iter 152: -6926.94712395089664 -5.92993e-05 7.91712e-06 DIIS @UHF iter 153: -6926.94714690198452 -2.29511e-05 8.91343e-06 DIIS @UHF iter 154: -6926.94715644415191 -9.54217e-06 5.11116e-06 DIIS @UHF iter 155: -6926.94715998900938 -3.54486e-06 2.63416e-06 DIIS @UHF iter 156: -6926.94716123924809 -1.25024e-06 2.55634e-06 DIIS @UHF iter 157: -6926.94715897037895 2.26887e-06 1.87391e-06 DIIS @UHF iter 158: -6926.94715876598639 2.04393e-07 8.11614e-07 DIIS @UHF iter 159: -6926.94715889204235 -1.26056e-07 3.41844e-07 DIIS @UHF iter 160: -6926.94715892716340 -3.51210e-08 1.82920e-07 DIIS @UHF iter 161: -6926.94715893988541 -1.27220e-08 1.72379e-07 DIIS @UHF iter 162: -6926.94715894683395 -6.94854e-09 1.78547e-07 DIIS @UHF iter 163: -6926.94715893267130 1.41627e-08 1.50843e-07 DIIS @UHF iter 164: -6926.94715892406384 8.60746e-09 1.22293e-07 DIIS @UHF iter 165: -6926.94715892475506 -6.91216e-10 1.01088e-07 DIIS @UHF iter 166: -6926.94715892966633 -4.91127e-09 7.94003e-08 DIIS @UHF iter 167: -6926.94715893270040 -3.03407e-09 7.80804e-08 DIIS @UHF iter 168: -6926.94715893331522 -6.14818e-10 7.95508e-08 DIIS @UHF iter 169: -6926.94715893092507 2.39015e-09 7.08200e-08 DIIS @UHF iter 170: -6926.94715893063403 2.91038e-10 6.86922e-08 DIIS @UHF iter 171: -6926.94715893067405 -4.00178e-11 6.94060e-08 DIIS @UHF iter 172: -6926.94715892999375 6.80302e-10 5.79729e-08 DIIS @UHF iter 173: -6926.94715893083412 -8.40373e-10 4.30231e-08 DIIS @UHF iter 174: -6926.94715893194370 -1.10958e-09 2.79800e-08 DIIS @UHF iter 175: -6926.94715893227112 -3.27418e-10 1.98795e-08 DIIS @UHF iter 176: -6926.94715893237662 -1.05501e-10 1.86365e-08 DIIS @UHF iter 177: -6926.94715893247485 -9.82254e-11 1.90672e-08 DIIS @UHF iter 178: -6926.94715893245666 1.81899e-11 1.90247e-08 DIIS @UHF iter 179: -6926.94715893243119 2.54659e-11 1.87798e-08 DIIS @UHF iter 180: -6926.94715893237299 5.82077e-11 1.75174e-08 DIIS @UHF iter 181: -6926.94715893231478 5.82077e-11 1.55054e-08 DIIS @UHF iter 182: -6926.94715893236571 -5.09317e-11 1.52850e-08 DIIS @UHF iter 183: -6926.94715893242028 -5.45697e-11 1.54399e-08 DIIS @UHF iter 184: -6926.94715893241300 7.27596e-12 1.52803e-08 DIIS @UHF iter 185: -6926.94715893237662 3.63798e-11 1.47001e-08 DIIS @UHF iter 186: -6926.94715893238754 -1.09139e-11 1.45217e-08 DIIS @UHF iter 187: -6926.94715893241300 -2.54659e-11 1.45213e-08 DIIS @UHF iter 188: -6926.94715893242392 -1.09139e-11 1.45670e-08 DIIS @UHF iter 189: -6926.94715893238390 4.00178e-11 1.43693e-08 DIIS @UHF iter 190: -6926.94715893235116 3.27418e-11 1.42819e-08 DIIS @UHF iter 191: -6926.94715893231114 4.00178e-11 1.42900e-08 DIIS @UHF iter 192: -6926.94715893233661 -2.54659e-11 1.43066e-08 DIIS @UHF iter 193: -6926.94715893234752 -1.09139e-11 1.43643e-08 DIIS @UHF iter 194: -6926.94715893235843 -1.09139e-11 1.43942e-08 DIIS @UHF iter 195: -6926.94715893237662 -1.81899e-11 1.44422e-08 DIIS @UHF iter 196: -6926.94715893235480 2.18279e-11 1.43981e-08 DIIS @UHF iter 197: -6926.94715893233297 2.18279e-11 1.42976e-08 DIIS @UHF iter 198: -6926.94715893232933 3.63798e-12 1.40611e-08 DIIS @UHF iter 199: -6926.94715893232569 3.63798e-12 1.33946e-08 DIIS @UHF iter 200: -6926.94715893235843 -3.27418e-11 1.27221e-08 DIIS @UHF iter 201: -6926.94715893240209 -4.36557e-11 1.22660e-08 DIIS @UHF iter 202: -6926.94715893250759 -1.05501e-10 1.12852e-08 DIIS @UHF iter 203: -6926.94715893256216 -5.45697e-11 1.02410e-08 DIIS @UHF iter 204: -6926.94715893271132 -1.49157e-10 8.16775e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== @Spin Contamination Metric: 2.126967047E-09 @S^2 Expected: 0.000000000E+00 @S^2 Observed: 2.126967047E-09 @S Expected: 0.000000000E+00 @S Observed: 0.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1A -863.970661 2A -125.257465 3A -117.846848 4A -117.846062 5A -117.844132 6A -79.028801 7A -79.028769 8A -23.027599 9A -20.098319 10A -20.088248 11A -20.080384 12A -12.677201 13A -12.670179 14A -12.667500 15A -12.661991 16A -12.659118 17A -11.034415 18A -11.034375 19A -11.034019 20A -11.033989 21A -11.032586 22A -11.032560 23A -11.031416 24A -11.031386 25A -11.031103 26A -11.031097 27A -11.031084 28A -11.031069 29A -11.030741 30A -11.030740 31A -11.029729 32A -11.029681 33A -11.029611 34A -11.029571 35A -11.029378 36A -11.029366 37A -11.029209 38A -11.029167 39A -11.028803 40A -11.028754 41A -11.028218 42A -11.028173 43A -11.027750 44A -11.027728 45A -11.027333 46A -11.027318 47A -11.018536 48A -11.018469 49A -11.016763 50A -11.016738 51A -11.015342 52A -11.015337 53A -7.325449 54A -7.324981 55A -5.151208 56A -5.151127 57A -5.150789 58A -5.150464 59A -5.149825 60A -5.149422 61A -3.315424 62A -2.218996 63A -2.190978 64A -2.185747 65A -1.107604 66A -1.106117 67A -1.097459 68A -1.096944 69A -1.096475 70A -1.094605 71A -0.995759 72A -0.993841 73A -0.963049 74A -0.962601 75A -0.961969 76A -0.961796 77A -0.959196 78A -0.958863 79A -0.955595 80A -0.955246 81A -0.954137 82A -0.953298 83A -0.835660 84A -0.833305 85A -0.778977 86A -0.778378 87A -0.777429 88A -0.776629 89A -0.769419 90A -0.768981 91A -0.762714 92A -0.762116 93A -0.759101 94A -0.758598 95A -0.713677 96A -0.712161 97A -0.659423 98A -0.658050 99A -0.657210 100A -0.657069 101A -0.638063 102A -0.635496 103A -0.585171 104A -0.583743 105A -0.581792 106A -0.580816 107A -0.572790 108A -0.570848 109A -0.566920 110A -0.565818 111A -0.565583 112A -0.565492 113A -0.560037 114A -0.559609 115A -0.539314 116A -0.538847 117A -0.538393 118A -0.535473 119A -0.534347 120A -0.533238 121A -0.518186 122A -0.516271 123A -0.506988 124A -0.506805 125A -0.476366 126A -0.476134 127A -0.466524 128A -0.466291 129A -0.463303 130A -0.462946 131A -0.456912 132A -0.454584 133A -0.439263 134A -0.438864 135A -0.437062 136A -0.433526 137A -0.432962 138A -0.432909 139A -0.403816 140A -0.400178 141A -0.395847 142A -0.394714 143A -0.362566 144A -0.335384 145A -0.297479 146A -0.291674 147A -0.288582 148A -0.286187 149A -0.285431 150A -0.283840 151A -0.282160 152A -0.280317 153A -0.275979 154A -0.275811 155A -0.266419 156A -0.251450 157A -0.143638 158A -0.120858 159A -0.105580 160A -0.057842 161A -0.039078 Alpha Virtual: 162A 0.241026 163A 0.241185 164A 0.250621 165A 0.254827 166A 0.259065 167A 0.262556 168A 0.265628 169A 0.267392 170A 0.267917 171A 0.269137 172A 0.273428 173A 0.276783 174A 0.327166 175A 0.336052 176A 0.425158 177A 0.441453 178A 0.452913 179A 0.458288 180A 0.465730 181A 0.476560 182A 0.501107 183A 0.503107 184A 0.505537 185A 0.527340 186A 0.532308 187A 0.547430 188A 0.590558 189A 0.596483 190A 0.602700 191A 0.606110 192A 0.608529 193A 0.609833 194A 0.630701 195A 0.635912 196A 0.645502 197A 0.648714 198A 0.655264 199A 0.657805 200A 0.660526 201A 0.670461 202A 0.689316 203A 0.702862 204A 0.708169 205A 0.708886 206A 0.712107 207A 0.727551 208A 0.734619 209A 0.734727 210A 0.738608 211A 0.738794 212A 0.739295 213A 0.741648 214A 0.745295 215A 0.745584 216A 0.750654 217A 0.755516 218A 0.757315 219A 0.760312 220A 0.850874 221A 0.851287 222A 0.853627 223A 0.854469 224A 0.860848 225A 0.861267 226A 0.882692 227A 0.884018 228A 0.886662 229A 0.887698 230A 0.890054 231A 0.898653 232A 0.901452 233A 0.902106 234A 0.905724 235A 0.909291 236A 0.910254 237A 0.911111 238A 0.911576 239A 0.914166 240A 0.915168 241A 0.916215 242A 0.916284 243A 0.920177 244A 1.094572 245A 1.094816 246A 1.100466 247A 1.101343 248A 1.103801 249A 1.104692 250A 1.148709 251A 1.149078 252A 1.153366 253A 1.154051 254A 1.155512 255A 1.157437 Beta Occupied: 1A -863.970661 2A -125.257465 3A -117.846848 4A -117.846062 5A -117.844132 6A -79.028801 7A -79.028769 8A -23.027599 9A -20.098319 10A -20.088248 11A -20.080384 12A -12.677200 13A -12.670178 14A -12.667500 15A -12.661991 16A -12.659117 17A -11.034415 18A -11.034375 19A -11.034019 20A -11.033989 21A -11.032586 22A -11.032560 23A -11.031416 24A -11.031386 25A -11.031103 26A -11.031097 27A -11.031084 28A -11.031069 29A -11.030741 30A -11.030740 31A -11.029729 32A -11.029681 33A -11.029611 34A -11.029571 35A -11.029378 36A -11.029366 37A -11.029209 38A -11.029167 39A -11.028803 40A -11.028753 41A -11.028218 42A -11.028173 43A -11.027750 44A -11.027728 45A -11.027333 46A -11.027318 47A -11.018536 48A -11.018469 49A -11.016763 50A -11.016738 51A -11.015342 52A -11.015337 53A -7.325449 54A -7.324981 55A -5.151208 56A -5.151127 57A -5.150789 58A -5.150464 59A -5.149825 60A -5.149422 61A -3.315424 62A -2.218996 63A -2.190978 64A -2.185747 65A -1.107604 66A -1.106117 67A -1.097459 68A -1.096944 69A -1.096475 70A -1.094605 71A -0.995760 72A -0.993841 73A -0.963049 74A -0.962601 75A -0.961969 76A -0.961796 77A -0.959196 78A -0.958863 79A -0.955595 80A -0.955246 81A -0.954137 82A -0.953298 83A -0.835660 84A -0.833305 85A -0.778977 86A -0.778378 87A -0.777429 88A -0.776629 89A -0.769419 90A -0.768981 91A -0.762714 92A -0.762116 93A -0.759101 94A -0.758598 95A -0.713677 96A -0.712161 97A -0.659423 98A -0.658050 99A -0.657210 100A -0.657069 101A -0.638063 102A -0.635496 103A -0.585171 104A -0.583743 105A -0.581792 106A -0.580816 107A -0.572790 108A -0.570848 109A -0.566920 110A -0.565818 111A -0.565583 112A -0.565492 113A -0.560037 114A -0.559609 115A -0.539314 116A -0.538847 117A -0.538393 118A -0.535473 119A -0.534347 120A -0.533238 121A -0.518186 122A -0.516271 123A -0.506988 124A -0.506805 125A -0.476366 126A -0.476134 127A -0.466524 128A -0.466291 129A -0.463303 130A -0.462946 131A -0.456912 132A -0.454584 133A -0.439263 134A -0.438864 135A -0.437062 136A -0.433526 137A -0.432962 138A -0.432909 139A -0.403816 140A -0.400178 141A -0.395847 142A -0.394714 143A -0.362566 144A -0.335384 145A -0.297479 146A -0.291674 147A -0.288582 148A -0.286187 149A -0.285431 150A -0.283840 151A -0.282160 152A -0.280317 153A -0.275979 154A -0.275811 155A -0.266419 156A -0.251450 157A -0.143638 158A -0.120858 159A -0.105580 160A -0.057841 161A -0.039077 Beta Virtual: 162A 0.241026 163A 0.241185 164A 0.250621 165A 0.254827 166A 0.259065 167A 0.262556 168A 0.265628 169A 0.267392 170A 0.267917 171A 0.269137 172A 0.273428 173A 0.276783 174A 0.327166 175A 0.336052 176A 0.425158 177A 0.441453 178A 0.452913 179A 0.458288 180A 0.465730 181A 0.476560 182A 0.501107 183A 0.503107 184A 0.505537 185A 0.527340 186A 0.532308 187A 0.547430 188A 0.590558 189A 0.596483 190A 0.602700 191A 0.606110 192A 0.608529 193A 0.609833 194A 0.630701 195A 0.635912 196A 0.645502 197A 0.648714 198A 0.655264 199A 0.657805 200A 0.660526 201A 0.670461 202A 0.689316 203A 0.702862 204A 0.708169 205A 0.708886 206A 0.712107 207A 0.727551 208A 0.734619 209A 0.734727 210A 0.738608 211A 0.738794 212A 0.739295 213A 0.741648 214A 0.745295 215A 0.745584 216A 0.750654 217A 0.755516 218A 0.757315 219A 0.760312 220A 0.850874 221A 0.851287 222A 0.853627 223A 0.854469 224A 0.860848 225A 0.861267 226A 0.882692 227A 0.884018 228A 0.886662 229A 0.887698 230A 0.890054 231A 0.898653 232A 0.901452 233A 0.902106 234A 0.905724 235A 0.909291 236A 0.910254 237A 0.911111 238A 0.911576 239A 0.914166 240A 0.915168 241A 0.916215 242A 0.916284 243A 0.920177 244A 1.094572 245A 1.094816 246A 1.100466 247A 1.101343 248A 1.103801 249A 1.104692 250A 1.148709 251A 1.149078 252A 1.153366 253A 1.154051 254A 1.155512 255A 1.157437 Final Occupation by Irrep: A DOCC [ 161 ] SOCC [ 0 ] @UHF Final Energy: -6926.94715893271132 => Energetics <= Nuclear Repulsion Energy = 6006.1850432103101411 One-Electron Energy = -21551.4940334039201844 Two-Electron Energy = 8618.3618312608996348 Total Energy = -6926.9471589327113179 UHF NO Occupations: HONO-2 : 159 A 2.0000000 HONO-1 : 160 A 2.0000000 HONO-0 : 161 A 2.0000000 LUNO+0 : 162 A 0.0000000 LUNO+1 : 163 A 0.0000000 LUNO+2 : 164 A 0.0000000 LUNO+3 : 165 A 0.0000000 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 6.5552 Y: -13.3284 Z: 20.6073 Electronic Dipole Moment: [e a0] X: -6.3304 Y: 12.8690 Z: -19.9000 Dipole Moment: [e a0] X: 0.2248 Y: -0.4594 Z: 0.7073 Total: 0.8728 Dipole Moment: [D] X: 0.5715 Y: -1.1676 Z: 1.7978 Total: 2.2185 *** tstop() called on ubuntu-thore at Sat Nov 2 05:29:07 2019 Module time: user time = 14322.72 seconds = 238.71 minutes system time = 162.46 seconds = 2.71 minutes total time = 10225 seconds = 170.42 minutes Total time: user time = 79501.51 seconds = 1325.03 minutes system time = 671.76 seconds = 11.20 minutes total time = 57421 seconds = 957.02 minutes *** tstart() called on ubuntu-thore *** at Sat Nov 2 05:29:07 2019 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- PD -0.264684764221 0.538575563411 -0.833584692324 105.903480400000 P 1.463474451315 1.659832070867 0.043653838920 30.973761998420 C 0.874992760980 1.832148373535 1.767650632793 12.000000000000 C 0.267718037334 3.017048714009 2.164000252814 12.000000000000 C -0.452051300575 3.085182117614 3.346802306490 12.000000000000 C -0.574812145729 1.965856887132 4.147545035578 12.000000000000 C 0.034152491982 0.778476009235 3.766342061296 12.000000000000 C 0.748280369965 0.712512007885 2.589614923423 12.000000000000 C 2.425451592474 3.196488317858 -0.272157235324 12.000000000000 C 3.244426382372 3.777630394931 0.695818923769 12.000000000000 C 3.978143026772 4.916821975668 0.415793748414 12.000000000000 C 3.909864168754 5.497329159275 -0.843499954948 12.000000000000 C 3.102352946720 4.931814335497 -1.814019067832 12.000000000000 C 2.364413435278 3.789227949145 -1.526616758041 12.000000000000 C 2.773566903190 0.389387101198 0.048419419656 12.000000000000 C 2.869266191815 -0.451006357682 -1.057674892700 12.000000000000 C 3.745616982845 -1.521801690690 -1.067305368930 12.000000000000 C 4.555669003072 -1.754640894931 0.030325872449 12.000000000000 C 4.499481173135 -0.909596128083 1.125584041202 12.000000000000 C 3.611991689091 0.154348374463 1.132763303121 12.000000000000 P -1.700717544419 -1.179331389802 -0.783140372277 30.973761998420 C -0.513647943667 -2.564216176851 -0.634712137051 12.000000000000 C -0.145413559316 -3.269775533833 -1.773453534446 12.000000000000 C 0.954968148995 -4.113026229534 -1.761748225624 12.000000000000 C 1.702358855625 -4.259226728944 -0.608720256480 12.000000000000 C 1.339675595468 -3.565960211902 0.537524567201 12.000000000000 C 0.246331688832 -2.726978769610 0.523371634752 12.000000000000 C -2.488423834856 -0.970579206017 0.849651118582 12.000000000000 C -2.808718675719 0.322149732230 1.256114029343 12.000000000000 C -3.280259817898 0.573151228205 2.532467077686 12.000000000000 C -3.455206924691 -0.476264644424 3.417458114747 12.000000000000 C -3.174685221047 -1.772522124095 3.020347735739 12.000000000000 C -2.693052803746 -2.015406046548 1.744132000118 12.000000000000 C -3.083385983894 -1.861765894075 -1.787512486539 12.000000000000 C -3.546307478856 -3.168090810117 -1.631019363314 12.000000000000 C -4.608266852851 -3.640802649501 -2.381682023847 12.000000000000 C -5.232554246202 -2.812130941177 -3.304290150480 12.000000000000 C -4.784731932647 -1.513821331092 -3.470134999877 12.000000000000 C -3.715123870330 -1.044691565682 -2.715989417271 12.000000000000 H 0.332990469289 3.896824057250 1.536050435202 1.007825032230 H -0.923923643886 4.015779514796 3.635975669364 1.007825032230 H -1.142683276225 2.014017436894 5.067850478215 1.007825032230 H -0.057836968494 -0.100764359899 4.391149224229 1.007825032230 H 1.196502445366 -0.226474439009 2.294601841712 1.007825032230 H 3.309843053684 3.341413862564 1.684741403651 1.007825032230 H 4.607275035366 5.354538255571 1.180491933584 1.007825032230 H 4.484615707570 6.388397878377 -1.062284847261 1.007825032230 H 3.040791287405 5.378227272206 -2.798388558530 1.007825032230 H 1.730927429728 3.357793424832 -2.293060908965 1.007825032230 H 2.244256309053 -0.264935717605 -1.921615853072 1.007825032230 H 3.800939027299 -2.168382760883 -1.933244303149 1.007825032230 H 5.242228259176 -2.592108375636 0.028399534551 1.007825032230 H 5.141928210124 -1.082081111713 1.979398075875 1.007825032230 H 3.571615534762 0.796891354407 2.003182852858 1.007825032230 H -0.705334713097 -3.148054528754 -2.692287606875 1.007825032230 H 1.230419176554 -4.649569012143 -2.660960519534 1.007825032230 H 2.566422922258 -4.911192673139 -0.598671639331 1.007825032230 H 1.921025439705 -3.678248867777 1.443803880819 1.007825032230 H -0.008890394929 -2.175388355948 1.417951996453 1.007825032230 H -2.682109627531 1.143606067928 0.562659892055 1.007825032230 H -3.517273205761 1.585397019434 2.832798492755 1.007825032230 H -3.822355610582 -0.284979768174 4.418116877340 1.007825032230 H -3.323772650095 -2.596139362048 3.706567448264 1.007825032230 H -2.466184468616 -3.033785898390 1.455021852885 1.007825032230 H -3.071506344505 -3.830862050177 -0.918370746228 1.007825032230 H -4.952760692138 -4.658353585542 -2.247347976630 1.007825032230 H -6.063838418908 -3.182287461300 -3.890964538876 1.007825032230 H -5.263615251506 -0.860590124533 -4.188495145432 1.007825032230 H -3.369162943748 -0.027348249025 -2.858084914025 1.007825032230 Nuclear repulsion = 6006.185043210310141 ==> Basis Set <== Basis Set: STO-3G Blend: STO-3G Number of shells: 159 Number of basis function: 255 Number of Cartesian functions: 257 Spherical Harmonics?: true Max angular momentum: 2 ==> DirectJKGrad: Integral-Direct SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No Integrals threads: 8 Schwarz Cutoff: 0E+00 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.007797151375 -0.015348036813 0.023583898699 2 0.011954477623 0.015505724398 0.003408245763 3 -0.000178469421 -0.001318851646 0.000573082708 4 -0.000582260239 -0.000928825041 0.000833489867 5 -0.000920149366 -0.002115366167 -0.001860238920 6 -0.000109757708 -0.000556677194 -0.003464186817 7 -0.000205221451 -0.000008443456 -0.006161063395 8 -0.002496340654 -0.000124626603 0.002147017201 9 0.001332512111 -0.001668854948 -0.000310605851 10 0.000993213194 0.001547666867 0.000008057248 11 -0.000348406514 -0.000430903671 0.000268641343 12 -0.000247212926 -0.000071891198 -0.000588133452 13 0.001342565359 0.001545388946 0.000298233829 14 -0.000277301238 -0.000667205616 0.000666429425 15 -0.004934809932 0.002283071790 -0.007126939980 16 -0.001447172817 -0.001426462005 0.002944178689 17 -0.002653906202 -0.001899649833 0.001267397794 18 -0.004820674076 0.003208365044 -0.000882963694 19 -0.000149197709 -0.000320171463 -0.000084840541 20 -0.000496370587 -0.001122494165 -0.000711960945 21 -0.013415690467 -0.012905997618 -0.006981223880 22 0.000886662639 0.000189219616 0.001279720222 23 0.000946781906 -0.000074691232 0.000766709347 24 0.000714797120 0.002670163819 0.000726337882 25 -0.001181442007 0.003193820421 -0.000625126257 26 -0.002296332381 0.005188607764 -0.001979086073 27 0.003009830377 -0.001001093835 -0.000238976673 28 0.000542671732 0.006122097859 -0.006235726532 29 0.002862954845 -0.001450583669 0.001561884384 30 0.003345700764 0.000366112680 0.000895753222 31 0.002959494704 0.000684118445 -0.005087821915 32 0.000206002537 0.000260273431 0.000169799567 33 0.000445982403 0.001378879571 0.000557837597 34 -0.000900032373 0.000563457829 0.001891627883 35 -0.001144988840 -0.000890662412 -0.000805844722 36 0.000460078871 -0.000030441171 0.000274341811 37 0.000026764649 0.000695193889 -0.000234738766 38 -0.001546990204 -0.001379899135 -0.000721953817 39 0.000771560920 -0.000107171058 0.000691180934 40 0.000142620664 0.000104928066 0.000242520941 41 0.000016576979 0.000047968324 0.000034038018 42 0.000030290081 0.000103678044 0.000058700257 43 0.000049244577 0.000041826059 0.000044580310 44 0.000289562566 -0.000128842999 -0.000075593747 45 0.000003982455 0.000031880597 -0.000195560808 46 0.000081444298 0.000075756417 -0.000067885304 47 -0.000004717127 -0.000027135853 0.000087784456 48 0.000030174024 0.000012325311 0.000049113317 49 0.000175095659 0.000128315471 0.000132160006 50 0.000554769270 0.000629278958 -0.000259028014 51 0.000096450155 0.000012435175 -0.000003055966 52 0.000031798586 -0.000018307201 -0.000162374526 53 -0.000060835790 0.000067763553 -0.000064275203 54 0.000110616463 0.000190552406 -0.000016407964 55 -0.000026044313 -0.000314238296 0.000029085598 56 -0.000027514551 -0.000054474658 -0.000049900619 57 -0.000032798598 -0.000105282823 -0.000063254686 58 -0.000056938646 -0.000047003557 0.000019570748 59 -0.000234695848 0.000041908208 0.000224148458 60 -0.000774714506 -0.000214343522 -0.000390542277 61 -0.000091532149 -0.000017353247 0.000035608389 62 -0.000087698812 0.000129680346 -0.000022760134 63 0.000006931873 0.000046564279 -0.000106517958 64 -0.000177426560 -0.000118253399 -0.000124350525 65 -0.000087499206 0.000126531268 -0.000082942975 66 -0.000097055115 0.000011054806 -0.000034213617 67 0.000041113693 -0.000057124693 0.000044150491 68 -0.000005468558 -0.000035186566 0.000015955533 69 -0.000142207724 -0.000218062580 -0.000011185159 *** tstop() called on ubuntu-thore at Sat Nov 2 06:06:48 2019 Module time: user time = 3363.51 seconds = 56.06 minutes system time = 0.01 seconds = 0.00 minutes total time = 2261 seconds = 37.68 minutes Total time: user time = 82865.02 seconds = 1381.08 minutes system time = 671.77 seconds = 11.20 minutes total time = 59682 seconds = 994.70 minutes ----------------------------------------- OPTKING 2.0: for geometry optimizations - R.A. King, Bethel University ----------------------------------------- Previous internal coordinate definitions found. ---Fragment 1 Geometry and Gradient--- PD -0.5001817140 1.0177603127 -1.5752467709 P 2.7655659046 3.1366280282 0.0824937999 C 1.6534966800 3.4622586472 3.3403755815 C 0.5059137694 5.7013957766 4.0893678132 C -0.8542531527 5.8301492495 6.3245397553 C -1.0862375290 3.7149311185 7.8377242102 C 0.0645388563 1.4711064527 7.1173549906 C 1.4140449643 1.3464525560 4.8936629757 C 4.5834392403 6.0404874840 -0.5143026378 C 6.1310772969 7.1386868496 1.3149071988 C 7.5176008085 9.2914469416 0.7857363092 C 7.3885724667 10.3884465325 -1.5939839017 C 5.8625974138 9.3197783957 -3.4279992246 C 4.4680938400 7.1606030508 -2.8848875712 C 5.2412818377 0.7358349781 0.0914994423 C 5.4221272836 -0.8522784969 -1.9987158770 C 7.0781902684 -2.8757884127 -2.0169148395 C 8.6089667340 -3.3157907399 0.0573075934 C 8.5027871239 -1.7188875669 2.1270455691 C 6.8256750598 0.2916761556 2.1406124079 P -3.2138903757 -2.2286133379 -1.4799208214 C -0.9706539384 -4.8456663007 -1.1994321075 C -0.2747918020 -6.1789802507 -3.3513414763 C 1.8046282601 -7.7724931206 -3.3292216484 C 3.2169920044 -8.0487720239 -1.1503145718 C 2.5316199724 -6.7386881748 1.0157742177 C 0.4654994279 -5.1532430245 0.9890290515 C -4.7024395319 -1.8341288824 1.6056079163 C -5.3077090606 0.6087747653 2.3737114978 C -6.1987926762 1.0830988498 4.7856691986 C -6.5293947945 -0.9000097412 6.4580598821 C -5.9992856023 -3.3495813659 5.7076300242 C -5.0891322405 -3.8085654596 3.2959318069 C -5.8267550486 -3.5182276495 -3.3779090454 C -6.7015498917 -5.9868239717 -3.0821799020 C -8.7083622649 -6.8801198844 -4.5007267430 C -9.8880944619 -5.3141573077 -6.2442034235 C -9.0418329364 -2.8607077186 -6.5576047681 C -7.0205666371 -1.9741809447 -5.1324761583 H 0.6292607893 7.3639302273 2.9027146374 H -1.7459626478 7.5887234632 6.8709982139 H -2.1593584402 3.8059413676 9.5768494486 H -0.1092960304 -0.1904170434 8.2980694098 H 2.2610619302 -0.4279746641 4.3361690478 H 6.2546968897 6.3143570721 3.1836998451 H 8.7064880015 10.1186108313 2.2308064478 H 8.4746954652 12.0723223706 -2.0074274285 H 5.7462627379 10.1633765849 -5.2881879682 H 3.2709787852 6.3453099588 -4.3332571069 H 4.2410297794 -0.5006559471 -3.6313276806 H 7.1827337812 -4.0976495532 -3.6533022666 H 9.9063756970 -4.8983749175 0.0536673424 H 9.7168360739 -2.0448369467 3.7405202567 H 6.7493751861 1.5059064116 3.7854669711 H -1.3328894345 -5.9489608874 -5.0876862280 H 2.3251552632 -8.7864120344 -5.0284866126 H 4.8498364452 -9.2808091016 -1.1313254374 H 3.6302119611 -6.9508829814 2.7283939136 H -0.0168004116 -4.1108882093 2.6795409323 H -5.0684526345 2.1611022638 1.0632730978 H -6.6466830673 2.9959661668 5.3532133199 H -7.2232052581 -0.5385337131 8.3490308884 H -6.2810200120 -4.9059923778 7.0043973428 H -4.6604132205 -5.7330244712 2.7495928085 H -5.8043057837 -7.2392800992 -1.7354691920 H -9.3593612731 -8.8030124722 -4.2468721844 H -11.4589938808 -6.0136517543 -7.3528573423 H -9.9467912551 -1.6262796416 -7.9151087027 H -6.3667952357 -0.0516807007 -5.4009977308 0.0077971514 -0.0153480368 0.0235838987 0.0119544776 0.0155057244 0.0034082458 -0.0001784694 -0.0013188516 0.0005730827 -0.0005822602 -0.0009288250 0.0008334899 -0.0009201494 -0.0021153662 -0.0018602389 -0.0001097577 -0.0005566772 -0.0034641868 -0.0002052215 -0.0000084435 -0.0061610634 -0.0024963407 -0.0001246266 0.0021470172 0.0013325121 -0.0016688549 -0.0003106059 0.0009932132 0.0015476669 0.0000080572 -0.0003484065 -0.0004309037 0.0002686413 -0.0002472129 -0.0000718912 -0.0005881335 0.0013425654 0.0015453889 0.0002982338 -0.0002773012 -0.0006672056 0.0006664294 -0.0049348099 0.0022830718 -0.0071269400 -0.0014471728 -0.0014264620 0.0029441787 -0.0026539062 -0.0018996498 0.0012673978 -0.0048206741 0.0032083650 -0.0008829637 -0.0001491977 -0.0003201715 -0.0000848405 -0.0004963706 -0.0011224942 -0.0007119609 -0.0134156905 -0.0129059976 -0.0069812239 0.0008866626 0.0001892196 0.0012797202 0.0009467819 -0.0000746912 0.0007667093 0.0007147971 0.0026701638 0.0007263379 -0.0011814420 0.0031938204 -0.0006251263 -0.0022963324 0.0051886078 -0.0019790861 0.0030098304 -0.0010010938 -0.0002389767 0.0005426717 0.0061220979 -0.0062357265 0.0028629548 -0.0014505837 0.0015618844 0.0033457008 0.0003661127 0.0008957532 0.0029594947 0.0006841184 -0.0050878219 0.0002060025 0.0002602734 0.0001697996 0.0004459824 0.0013788796 0.0005578376 -0.0009000324 0.0005634578 0.0018916279 -0.0011449888 -0.0008906624 -0.0008058447 0.0004600789 -0.0000304412 0.0002743418 0.0000267646 0.0006951939 -0.0002347388 -0.0015469902 -0.0013798991 -0.0007219538 0.0007715609 -0.0001071711 0.0006911809 0.0001426207 0.0001049281 0.0002425209 0.0000165770 0.0000479683 0.0000340380 0.0000302901 0.0001036780 0.0000587003 0.0000492446 0.0000418261 0.0000445803 0.0002895626 -0.0001288430 -0.0000755937 0.0000039825 0.0000318806 -0.0001955608 0.0000814443 0.0000757564 -0.0000678853 -0.0000047171 -0.0000271359 0.0000877845 0.0000301740 0.0000123253 0.0000491133 0.0001750957 0.0001283155 0.0001321600 0.0005547693 0.0006292790 -0.0002590280 0.0000964502 0.0000124352 -0.0000030560 0.0000317986 -0.0000183072 -0.0001623745 -0.0000608358 0.0000677636 -0.0000642752 0.0001106165 0.0001905524 -0.0000164080 -0.0000260443 -0.0003142383 0.0000290856 -0.0000275146 -0.0000544747 -0.0000499006 -0.0000327986 -0.0001052828 -0.0000632547 -0.0000569386 -0.0000470036 0.0000195707 -0.0002346958 0.0000419082 0.0002241485 -0.0007747145 -0.0002143435 -0.0003905423 -0.0000915321 -0.0000173532 0.0000356084 -0.0000876988 0.0001296803 -0.0000227601 0.0000069319 0.0000465643 -0.0001065180 -0.0001774266 -0.0001182534 -0.0001243505 -0.0000874992 0.0001265313 -0.0000829430 -0.0000970551 0.0000110548 -0.0000342136 0.0000411137 -0.0000571247 0.0000441505 -0.0000054686 -0.0000351866 0.0000159555 -0.0001422077 -0.0002180626 -0.0000111852 ---Fragment 1 Intrafragment Coordinates--- - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,2) = 4.231171 2.239039 R(1,15) = 5.985142 3.167201 R(1,21) = 4.232286 2.239629 R(1,28) = 5.992502 3.171095 R(2,3) = 3.457821 1.829800 R(2,9) = 3.477532 1.840231 R(2,15) = 3.448631 1.824937 R(3,4) = 2.625199 1.389196 R(3,8) = 2.635654 1.394728 R(4,5) = 2.619661 1.386265 R(4,40) = 2.046309 1.082860 R(5,6) = 2.611071 1.381719 R(5,41) = 2.046056 1.082726 R(6,7) = 2.622588 1.387814 R(6,42) = 2.045587 1.082478 R(7,8) = 2.604134 1.378048 R(7,43) = 2.045719 1.082548 R(8,44) = 2.043729 1.081495 R(9,10) = 2.635761 1.394784 R(9,14) = 2.624431 1.388789 R(10,11) = 2.614736 1.383659 R(10,45) = 2.046262 1.082835 R(11,12) = 2.623571 1.388334 R(11,46) = 2.045942 1.082666 R(12,13) = 2.614242 1.383398 R(12,47) = 2.045981 1.082686 R(13,14) = 2.627099 1.390201 R(13,48) = 2.045848 1.082616 R(14,49) = 2.048307 1.083917 R(15,16) = 2.631313 1.392431 R(15,20) = 2.628011 1.390684 R(16,17) = 2.614855 1.383722 R(16,50) = 2.045495 1.082429 R(17,18) = 2.615201 1.383905 R(17,51) = 2.044905 1.082117 R(18,19) = 2.616331 1.384503 R(18,52) = 2.046425 1.082922 R(19,20) = 2.618254 1.385520 R(19,53) = 2.045350 1.082353 R(20,54) = 2.045904 1.082646 R(21,22) = 3.458287 1.830047 R(21,28) = 3.448461 1.824847 R(21,34) = 3.477431 1.840177 R(22,23) = 2.625388 1.389296 R(22,27) = 2.635622 1.394711 R(23,24) = 2.619878 1.386380 R(23,55) = 2.046307 1.082859 R(24,25) = 2.611271 1.381825 R(24,56) = 2.046089 1.082744 R(25,26) = 2.622593 1.387817 R(25,57) = 2.045595 1.082482 R(26,27) = 2.604459 1.378220 R(26,58) = 2.045727 1.082552 R(27,59) = 2.043758 1.081510 R(28,29) = 2.631371 1.392461 R(28,33) = 2.627761 1.390551 R(29,30) = 2.614680 1.383629 R(29,60) = 2.045535 1.082450 R(30,31) = 2.615131 1.383868 R(30,61) = 2.044939 1.082135 R(31,32) = 2.616211 1.384439 R(31,62) = 2.046414 1.082916 R(32,33) = 2.618269 1.385528 R(32,63) = 2.045335 1.082345 R(33,64) = 2.045930 1.082659 R(34,35) = 2.635657 1.394730 R(34,39) = 2.624457 1.388803 R(35,36) = 2.614871 1.383730 R(35,65) = 2.046295 1.082853 R(36,37) = 2.623684 1.388394 R(36,66) = 2.045912 1.082650 R(37,38) = 2.614153 1.383350 R(37,67) = 2.046004 1.082699 R(38,39) = 2.627249 1.390280 R(38,68) = 2.045869 1.082627 R(39,69) = 2.048299 1.083913 B(1,2,3) = 1.739667 99.675556 B(1,2,9) = 2.425537 138.973021 B(1,2,15) = 1.778781 101.916652 B(1,15,2) = 0.763855 43.765659 B(1,15,16) = 1.443599 82.712110 B(1,15,20) = 2.503845 143.459756 B(1,21,22) = 1.737951 99.577273 B(1,21,28) = 1.781534 102.074383 B(1,21,34) = 2.424846 138.933413 B(1,28,21) = 0.762372 43.680698 B(1,28,29) = 1.444887 82.785901 B(1,28,33) = 2.501810 143.343141 B(2,1,15) = 0.598957 34.317689 L(2,1,21) = 2.626378 150.480384 l(2,1,21) = 3.141593 180.000000 B(2,1,28) = 2.179259 124.862332 B(2,3,4) = 2.082569 119.322419 B(2,3,8) = 2.104680 120.589275 B(2,9,10) = 2.136206 122.395583 B(2,9,14) = 2.081093 119.237836 B(2,15,16) = 2.057174 117.867384 B(2,15,20) = 2.156152 123.538420 B(3,2,9) = 1.824691 104.547092 B(3,2,15) = 1.869181 107.096192 B(3,4,5) = 2.108686 120.818825 B(3,4,40) = 2.095753 120.077781 B(3,8,7) = 2.108184 120.790043 B(3,8,44) = 2.092744 119.905397 B(4,3,8) = 2.067865 118.479944 B(4,5,6) = 2.095301 120.051881 B(4,5,41) = 2.090250 119.762526 B(5,4,40) = 2.078478 119.088038 B(5,6,7) = 2.088551 119.665150 B(5,6,42) = 2.098176 120.216645 B(6,5,41) = 2.097600 120.183624 B(6,7,8) = 2.097742 120.191760 B(6,7,43) = 2.093326 119.938772 B(7,6,42) = 2.096458 120.118203 B(7,8,44) = 2.082043 119.292283 B(8,7,43) = 2.092090 119.867933 B(9,2,15) = 1.778785 101.916854 B(9,10,11) = 2.110576 120.927118 B(9,10,45) = 2.096050 120.094814 B(9,14,13) = 2.110862 120.943467 B(9,14,49) = 2.088075 119.637869 B(10,9,14) = 2.065588 118.349456 B(10,11,12) = 2.096413 120.115624 B(10,11,46) = 2.092155 119.871668 B(11,10,45) = 2.076547 118.977366 B(11,12,13) = 2.087621 119.611858 B(11,12,47) = 2.095915 120.087088 B(12,11,46) = 2.094616 120.012655 B(12,13,14) = 2.095305 120.052107 B(12,13,48) = 2.097299 120.166402 B(13,12,47) = 2.099648 120.300965 B(13,14,49) = 2.084245 119.418467 B(14,13,48) = 2.090578 119.781315 B(15,1,21) = 2.180571 124.937540 B(15,1,28) = 2.097244 120.163245 B(15,16,17) = 2.113099 121.071658 B(15,16,50) = 2.083558 119.379074 B(15,20,19) = 2.108214 120.791753 B(15,20,54) = 2.099118 120.270628 B(16,15,20) = 2.066829 118.420569 B(16,17,18) = 2.089080 119.695482 B(16,17,51) = 2.094782 120.022194 B(17,16,50) = 2.086519 119.548733 B(17,18,19) = 2.095543 120.065795 B(17,18,52) = 2.094163 119.986729 B(18,17,51) = 2.099294 120.280701 B(18,19,20) = 2.093000 119.920067 B(18,19,53) = 2.097504 120.178139 B(19,18,52) = 2.093417 119.943958 B(19,20,54) = 2.075787 118.933835 B(20,19,53) = 2.092655 119.900286 B(21,1,28) = 0.597687 34.244919 B(21,22,23) = 2.082617 119.325165 B(21,22,27) = 2.104948 120.604647 B(21,28,29) = 2.056321 117.818491 B(21,28,33) = 2.156907 123.581665 B(21,34,35) = 2.135888 122.377385 B(21,34,39) = 2.081161 119.241759 B(22,21,28) = 1.869199 107.097193 B(22,21,34) = 1.824521 104.537354 B(22,23,24) = 2.108715 120.820475 B(22,23,55) = 2.095965 120.089976 B(22,27,26) = 2.108119 120.786318 B(22,27,59) = 2.092911 119.914948 B(23,22,27) = 2.067918 118.482987 B(23,24,25) = 2.095196 120.045875 B(23,24,56) = 2.090145 119.756514 B(24,23,55) = 2.078238 119.074264 B(24,25,26) = 2.088607 119.668339 B(24,25,57) = 2.098102 120.212403 B(25,24,56) = 2.097812 120.195785 B(25,26,27) = 2.097776 120.193685 B(25,26,58) = 2.093576 119.953087 B(26,25,57) = 2.096477 120.119256 B(26,27,59) = 2.081951 119.287004 B(27,26,58) = 2.091806 119.851671 B(28,21,34) = 1.778737 101.914142 B(28,29,30) = 2.113060 121.069446 B(28,29,60) = 2.083603 119.381675 B(28,33,32) = 2.108242 120.793371 B(28,33,64) = 2.099201 120.275335 B(29,28,33) = 2.066832 118.420763 B(29,30,31) = 2.089139 119.698849 B(29,30,61) = 2.094803 120.023376 B(30,29,60) = 2.086512 119.548324 B(30,31,32) = 2.095515 120.064154 B(30,31,62) = 2.094212 119.989513 B(31,30,61) = 2.099218 120.276317 B(31,32,33) = 2.092985 119.919217 B(31,32,63) = 2.097536 120.179973 B(32,31,62) = 2.093397 119.942831 B(32,33,64) = 2.075678 118.927569 B(33,32,63) = 2.092638 119.899319 B(34,35,36) = 2.110434 120.918933 B(34,35,65) = 2.096216 120.104318 B(34,39,38) = 2.110735 120.936198 B(34,39,69) = 2.088231 119.646841 B(35,34,39) = 2.065844 118.364147 B(35,36,37) = 2.096338 120.111341 B(35,36,66) = 2.092053 119.865814 B(36,35,65) = 2.076523 118.976021 B(36,37,38) = 2.087791 119.621638 B(36,37,67) = 2.095845 120.083068 B(37,36,66) = 2.094793 120.022791 B(37,38,39) = 2.095222 120.047369 B(37,38,68) = 2.097445 120.174732 B(38,37,67) = 2.099547 120.295202 B(38,39,69) = 2.084216 119.416755 B(39,38,68) = 2.090516 119.777734 D(1,2,3,4) = -1.709942 -97.972478 D(1,2,3,8) = 1.175528 67.352807 D(1,2,9,10) = 2.842009 162.835097 D(1,2,9,14) = -0.326306 -18.695936 D(1,2,15,16) = 0.708280 40.581443 D(1,2,15,20) = -2.348270 -134.545977 D(1,15,2,3) = 1.817924 104.159357 D(1,15,2,9) = -2.554468 -146.360209 D(1,15,16,17) = -2.554898 -146.384854 D(1,15,16,50) = 0.582025 33.347587 D(1,15,20,19) = 2.054589 117.719281 D(1,15,20,54) = -1.074522 -61.565584 D(1,21,22,23) = -1.710429 -98.000376 D(1,21,22,27) = 1.176708 67.420386 D(1,21,28,29) = 0.710375 40.701518 D(1,21,28,33) = -2.344848 -134.349871 D(1,21,34,35) = 2.841667 162.815546 D(1,21,34,39) = -0.326316 -18.696539 D(1,28,21,22) = 1.817084 104.111245 D(1,28,21,34) = -2.555507 -146.419765 D(1,28,29,30) = -2.553733 -146.318105 D(1,28,29,60) = 0.583107 33.409567 D(1,28,33,32) = 2.054643 117.722394 D(1,28,33,64) = -1.074564 -61.567961 D(2,1,15,16) = -2.523144 -144.565525 D(2,1,15,20) = 1.503419 86.139564 D(2,1,28,21) = -2.608535 -149.458065 D(2,1,28,29) = 1.153451 66.087875 D(2,1,28,33) = -1.103376 -63.218772 D(2,3,4,5) = 2.886912 165.407848 D(2,3,4,40) = -0.229575 -13.153680 D(2,3,8,7) = -2.884586 -165.274598 D(2,3,8,44) = 0.234604 13.441807 D(2,9,10,11) = 3.115754 178.519548 D(2,9,10,45) = -0.031212 -1.788318 D(2,9,14,13) = -3.113628 -178.397762 D(2,9,14,49) = 0.030799 1.764646 D(2,15,1,21) = -2.604897 -149.249591 D(2,15,1,28) = -1.897882 -108.740637 D(2,15,16,17) = -3.025746 -173.362450 D(2,15,16,50) = 0.111177 6.369991 D(2,15,20,19) = 3.030099 173.611903 D(2,15,20,54) = -0.099012 -5.672961 D(3,2,1,15) = -1.918530 -109.923662 D(3,2,1,28) = -0.282053 -16.160466 D(3,2,9,10) = 0.673501 38.588792 D(3,2,9,14) = -2.494813 -142.942241 D(3,2,15,16) = 2.526204 144.740800 D(3,2,15,20) = -0.530347 -30.386620 D(3,4,5,6) = -0.001831 -0.104929 D(3,4,5,41) = -3.134532 -179.595449 D(3,8,7,6) = 0.003746 0.214604 D(3,8,7,43) = 3.137469 179.763708 D(4,3,2,9) = 0.848760 48.630384 D(4,3,2,15) = 2.727402 156.268596 D(4,3,8,7) = 0.003001 0.171960 D(4,3,8,44) = 3.122191 178.888365 D(4,5,6,7) = 0.008609 0.493260 D(4,5,6,42) = -3.133276 -179.523497 D(5,4,3,8) = -0.003962 -0.226986 D(5,6,7,8) = -0.009574 -0.548533 D(5,6,7,43) = 3.139894 179.902684 D(6,5,4,40) = 3.114900 178.470639 D(6,7,8,44) = -3.115580 -178.509581 D(7,6,5,41) = 3.141272 179.981615 D(8,3,2,9) = -2.548954 -146.044330 D(8,3,2,15) = -0.670313 -38.406118 D(8,3,4,40) = -3.120448 -178.788513 D(8,7,6,42) = 3.132311 179.468207 D(9,2,1,15) = 2.170071 124.335901 D(9,2,1,28) = -2.476638 -141.900903 D(9,2,15,16) = -1.846188 -105.778765 D(9,2,15,20) = 1.380447 79.093815 D(9,10,11,12) = -0.003071 -0.175983 D(9,10,11,46) = 3.139982 179.907706 D(9,14,13,12) = -0.002903 -0.166356 D(9,14,13,48) = 3.141344 179.985743 D(10,9,2,15) = -1.271107 -72.829064 D(10,9,14,13) = 0.002327 0.133322 D(10,9,14,49) = -3.136431 -179.704269 D(10,11,12,13) = 0.002493 0.142818 D(10,11,12,47) = -3.140985 -179.965157 D(11,10,9,14) = 0.000656 0.037586 D(11,12,13,14) = 0.000458 0.026253 D(11,12,13,48) = 3.139386 179.873563 D(12,11,10,45) = -3.139350 -179.871500 D(12,13,14,49) = 3.135861 179.671587 D(13,12,11,46) = -3.140563 -179.940989 D(14,9,2,15) = 1.843764 105.639902 D(14,9,10,45) = 3.136875 179.729720 D(14,13,12,47) = -3.139246 -179.865537 D(15,1,21,22) = -0.284926 -16.325038 D(15,1,21,28) = 1.633838 93.612031 D(15,1,21,34) = -2.475852 -141.855854 D(15,1,28,21) = -1.900072 -108.866110 D(15,1,28,29) = 1.861914 106.679830 D(15,1,28,33) = -0.394912 -22.626817 D(15,2,1,28) = 1.636476 93.763196 D(15,16,17,18) = -0.015870 -0.909290 D(15,16,17,51) = 3.133788 179.552850 D(15,20,19,18) = -0.002440 -0.139788 D(15,20,19,53) = -3.136250 -179.693870 D(16,15,1,21) = 1.155144 66.184884 D(16,15,1,28) = 1.862159 106.693838 D(16,15,20,19) = -0.026009 -1.490224 D(16,15,20,54) = 3.128065 179.224911 D(16,17,18,19) = -0.013418 -0.768774 D(16,17,18,52) = 3.140090 179.913895 D(17,16,15,20) = 0.035259 2.020183 D(17,18,19,20) = 0.022485 1.288283 D(17,18,19,53) = -3.126912 -179.158887 D(18,17,16,50) = 3.130400 179.358717 D(18,19,20,54) = 3.126836 179.154494 D(19,18,17,51) = 3.120088 178.767874 D(20,15,1,21) = -1.101478 -63.110027 D(20,15,1,28) = -0.394463 -22.601073 D(20,15,16,50) = -3.111004 -178.247376 D(20,19,18,52) = -3.131018 -179.394092 D(21,1,28,29) = -2.521199 -144.454060 D(21,1,28,33) = 1.505160 86.239293 D(21,22,23,24) = 2.888529 165.500497 D(21,22,23,55) = -0.228013 -13.064166 D(21,22,27,26) = -2.886551 -165.387172 D(21,22,27,59) = 0.233143 13.358121 D(21,28,29,30) = -3.024951 -173.316919 D(21,28,29,60) = 0.111889 6.410753 D(21,28,33,32) = 3.028777 173.536130 D(21,28,33,64) = -0.100430 -5.754225 D(21,34,35,36) = 3.115955 178.531091 D(21,34,35,65) = -0.031112 -1.782593 D(21,34,39,38) = -3.113841 -178.409960 D(21,34,39,69) = 0.030650 1.756134 D(22,21,1,28) = -1.918764 -109.937069 D(22,21,28,29) = 2.527460 144.812763 D(22,21,28,33) = -0.527764 -30.238626 D(22,21,34,35) = 0.677395 38.811852 D(22,21,34,39) = -2.490589 -142.700233 D(22,23,24,25) = -0.001446 -0.082870 D(22,23,24,56) = -3.134476 -179.592271 D(22,27,26,25) = 0.004079 0.233733 D(22,27,26,58) = 3.137747 179.779681 D(23,22,21,28) = 2.724571 156.106404 D(23,22,21,34) = 0.846044 48.474777 D(23,22,27,26) = 0.002688 0.154011 D(23,22,27,59) = 3.122382 178.899304 D(23,24,25,26) = 0.008244 0.472329 D(23,24,25,57) = -3.133576 -179.540691 D(24,23,22,27) = -0.004007 -0.229605 D(24,25,26,27) = -0.009565 -0.548024 D(24,25,26,58) = 3.139961 179.906490 D(25,24,23,55) = 3.115346 178.496168 D(25,26,27,59) = -3.115750 -178.519349 D(26,25,24,56) = 3.141236 179.979555 D(27,22,21,28) = -0.671478 -38.472834 D(27,22,21,34) = -2.550004 -146.104460 D(27,22,23,55) = -3.120549 -178.794268 D(27,26,25,57) = 3.132255 179.464984 D(28,1,21,34) = 2.173495 124.532114 D(28,21,34,35) = -1.267160 -72.602911 D(28,21,34,39) = 1.848042 105.885004 D(28,29,30,31) = -0.015308 -0.877088 D(28,29,30,61) = 3.133930 179.560965 D(28,33,32,31) = -0.002264 -0.129709 D(28,33,32,63) = -3.136116 -179.686193 D(29,28,21,34) = -1.845131 -105.718247 D(29,28,33,32) = -0.025958 -1.487312 D(29,28,33,64) = 3.128020 179.222333 D(29,30,31,32) = -0.013743 -0.787435 D(29,30,31,62) = 3.139735 179.893582 D(30,29,28,33) = 0.034837 1.996027 D(30,31,32,33) = 0.022447 1.286106 D(30,31,32,63) = -3.126909 -179.158669 D(31,30,29,60) = 3.131045 179.395687 D(31,32,33,64) = 3.127108 179.170067 D(32,31,30,61) = 3.120184 178.773387 D(33,28,21,34) = 1.382831 79.230364 D(33,28,29,60) = -3.111508 -178.276300 D(33,32,31,62) = -3.131026 -179.394592 D(34,35,36,37) = -0.003035 -0.173870 D(34,35,36,66) = 3.140020 179.909915 D(34,39,38,37) = -0.002884 -0.165238 D(34,39,38,68) = 3.141284 179.982319 D(35,34,39,38) = 0.002423 0.138810 D(35,34,39,69) = -3.136271 -179.695096 D(35,36,37,38) = 0.002573 0.147448 D(35,36,37,67) = -3.140931 -179.962063 D(36,35,34,39) = 0.000532 0.030493 D(36,37,38,39) = 0.000350 0.020044 D(36,37,38,68) = 3.139357 179.871897 D(37,36,35,65) = -3.139213 -179.863667 D(37,38,39,69) = 3.135816 179.669045 D(38,37,36,66) = -3.140484 -179.936470 D(39,34,35,65) = 3.136650 179.716808 D(39,38,37,67) = -3.139327 -179.870209 D(40,4,5,41) = -0.017800 -1.019881 D(41,5,6,42) = -0.000613 -0.035142 D(42,6,7,43) = -0.001406 -0.080576 D(43,7,8,44) = 0.018143 1.039523 D(45,10,11,46) = 0.003703 0.212189 D(46,11,12,47) = -0.000855 -0.048965 D(47,12,13,48) = -0.000318 -0.018227 D(48,13,14,49) = -0.003077 -0.176314 D(50,16,17,51) = -0.003127 -0.179144 D(51,17,18,52) = -0.009590 -0.549457 D(52,18,19,53) = 0.002770 0.158738 D(53,19,20,54) = -0.006974 -0.399588 D(55,23,24,56) = -0.017684 -1.013232 D(56,24,25,57) = -0.000584 -0.033465 D(57,25,26,58) = -0.001405 -0.080502 D(58,26,27,59) = 0.017918 1.026600 D(60,29,30,61) = -0.002902 -0.166260 D(61,30,31,62) = -0.009522 -0.545595 D(62,31,32,63) = 0.002804 0.160633 D(63,32,33,64) = -0.006744 -0.386416 D(65,35,36,66) = 0.003842 0.220119 D(66,36,37,67) = -0.000803 -0.045981 D(67,37,38,68) = -0.000320 -0.018356 D(68,38,39,69) = -0.003201 -0.183399 R(1,5) = 9.256948 4.898566 R(1,6) = 9.809292 5.190854 R(1,7) = 8.722715 4.615862 R(1,18) = 10.218683 5.407494 R(1,24) = 9.255114 4.897595 R(1,25) = 9.808158 5.190253 R(1,26) = 8.721680 4.615314 R(1,31) = 10.225618 5.411164 R(3,29) = 7.585196 4.013913 R(4,10) = 6.434742 3.405119 R(5,30) = 7.312094 3.869393 R(6,30) = 6.509977 3.444931 R(7,29) = 7.218505 3.819868 R(7,30) = 6.694522 3.542589 R(7,31) = 7.038240 3.724476 R(8,20) = 6.162595 3.261105 R(8,29) = 7.216391 3.818750 R(16,22) = 7.579819 4.011067 R(16,26) = 7.217479 3.819325 R(16,27) = 7.210622 3.815697 R(17,24) = 7.315075 3.870971 R(17,25) = 6.513034 3.446549 R(17,26) = 6.692570 3.541556 R(18,26) = 7.040528 3.725687 R(23,35) = 6.435262 3.405394 R(27,33) = 6.163107 3.261376 Current energy : -6926.9471589327 Energy change for the previous step: Projected : -0.0034872926 Actual : -0.0143355009 Performing BFGS update. Previous computed or guess Hessian on step 1. Steps to be used in Hessian update: 4 3 Taking RFO optimization step. Going to follow RFO solution 1. Using RFO vector 1. Norm of target step-size 0.70791 Projected energy change by RFO approximation: -0.0246473938 Back-transformation to cartesian coordinates... Successfully converged to displaced geometry. --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- --------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ 1 R(1,2) = 2.239039 -0.078201 -0.012124 2.226915 2 R(1,15) = 3.167201 0.022207 0.096374 3.263575 3 R(1,21) = 2.239629 -0.078379 -0.012444 2.227185 4 R(1,28) = 3.171095 0.021154 0.095735 3.266831 5 R(2,3) = 1.829800 -0.001391 0.005056 1.834856 6 R(2,9) = 1.840231 -0.010568 -0.000792 1.839439 7 R(2,15) = 1.824937 0.021272 0.012352 1.837289 8 R(3,4) = 1.389196 0.010192 0.002531 1.391727 9 R(3,8) = 1.394728 -0.001394 -0.000025 1.394704 10 R(4,5) = 1.386265 0.009864 0.002086 1.388351 11 R(4,40) = 1.082860 0.000386 -0.000138 1.082722 12 R(5,6) = 1.381719 0.008653 0.000985 1.382705 13 R(5,41) = 1.082726 -0.000355 -0.000250 1.082476 14 R(6,7) = 1.387814 0.002323 0.000012 1.387826 15 R(6,42) = 1.082478 -0.000318 -0.000105 1.082373 16 R(7,8) = 1.378048 0.021728 0.003381 1.381429 17 R(7,43) = 1.082548 0.000102 -0.000147 1.082401 18 R(8,44) = 1.081495 -0.002080 -0.000395 1.081100 19 R(9,10) = 1.394784 -0.007717 -0.000898 1.393886 20 R(9,14) = 1.388789 0.000361 -0.000230 1.388559 21 R(10,11) = 1.383659 0.003249 -0.000695 1.382964 22 R(10,45) = 1.082835 0.001575 0.000079 1.082914 23 R(11,12) = 1.388334 0.001596 0.000271 1.388605 24 R(11,46) = 1.082666 -0.000247 -0.000291 1.082375 25 R(12,13) = 1.383398 0.006695 0.000108 1.383506 26 R(12,47) = 1.082686 0.000351 -0.000247 1.082439 27 R(13,14) = 1.390201 -0.014386 -0.001061 1.389140 28 R(13,48) = 1.082616 0.000340 -0.000248 1.082368 29 R(14,49) = 1.083917 0.002034 0.000068 1.083986 30 R(15,16) = 1.392431 0.013152 0.003169 1.395600 31 R(15,20) = 1.390684 0.005543 -0.000377 1.390307 32 R(16,17) = 1.383722 0.001380 0.001744 1.385466 33 R(16,50) = 1.082429 0.000045 0.000531 1.082961 34 R(17,18) = 1.383905 -0.002370 0.000277 1.384182 35 R(17,51) = 1.082117 0.000000 0.000122 1.082239 36 R(18,19) = 1.384503 0.003528 0.001854 1.386357 37 R(18,52) = 1.082922 -0.000285 -0.000075 1.082847 38 R(19,20) = 1.385520 0.001330 0.000245 1.385765 39 R(19,53) = 1.082353 0.000804 -0.000022 1.082331 40 R(20,54) = 1.082646 -0.000789 0.000247 1.082892 41 R(21,22) = 1.830047 -0.001822 0.004956 1.835003 42 R(21,28) = 1.824847 0.022075 0.012570 1.837417 43 R(21,34) = 1.840177 -0.010188 -0.000606 1.839572 44 R(22,23) = 1.389296 0.009521 0.002514 1.391809 45 R(22,27) = 1.394711 -0.001581 0.000044 1.394755 46 R(23,24) = 1.386380 0.008755 0.002006 1.388386 47 R(23,55) = 1.082859 0.000383 -0.000077 1.082782 48 R(24,25) = 1.381825 0.007979 0.001022 1.382847 49 R(24,56) = 1.082744 -0.000506 -0.000175 1.082568 50 R(25,26) = 1.387817 0.001788 0.000034 1.387851 51 R(25,57) = 1.082482 -0.000302 -0.000051 1.082431 52 R(26,27) = 1.378220 0.020819 0.003330 1.381550 53 R(26,58) = 1.082552 0.000077 -0.000104 1.082448 54 R(27,59) = 1.081510 -0.002160 -0.000324 1.081186 55 R(28,29) = 1.392461 0.013264 0.003183 1.395644 56 R(28,33) = 1.390551 0.006157 -0.000305 1.390246 57 R(29,30) = 1.383629 0.001763 0.001814 1.385443 58 R(29,60) = 1.082450 0.000025 0.000548 1.082999 59 R(30,31) = 1.383868 -0.001560 0.000359 1.384227 60 R(30,61) = 1.082135 -0.000113 0.000132 1.082267 61 R(31,32) = 1.384439 0.003818 0.001900 1.386339 62 R(31,62) = 1.082916 -0.000260 -0.000081 1.082835 63 R(32,33) = 1.385528 0.001690 0.000310 1.385838 64 R(32,63) = 1.082345 0.000856 -0.000020 1.082325 65 R(33,64) = 1.082659 -0.000884 0.000253 1.082912 66 R(34,35) = 1.394730 -0.007150 -0.000834 1.393896 67 R(34,39) = 1.388803 -0.000028 -0.000219 1.388583 68 R(35,36) = 1.383730 0.002615 -0.000705 1.383025 69 R(35,65) = 1.082853 0.001404 0.000116 1.082969 70 R(36,37) = 1.388394 0.000986 0.000280 1.388674 71 R(36,66) = 1.082650 -0.000134 -0.000225 1.082425 72 R(37,38) = 1.383350 0.006991 0.000164 1.383514 73 R(37,67) = 1.082699 0.000296 -0.000244 1.082454 74 R(38,39) = 1.390280 -0.014884 -0.001026 1.389254 75 R(38,68) = 1.082627 0.000242 -0.000193 1.082434 76 R(39,69) = 1.083913 0.002048 0.000127 1.084040 77 B(1,2,3) = 99.675556 0.000136 1.772519 101.448075 78 B(1,2,9) = 138.973021 -0.000254 -4.418055 134.554966 79 B(1,2,15) = 101.916652 0.000277 4.525291 106.441943 80 B(1,15,2) = 43.765659 -0.000252 -2.887624 40.878035 81 B(1,15,16) = 82.712110 0.000093 0.454207 83.166316 82 B(1,15,20) = 143.459756 0.000070 1.197410 144.657166 83 B(1,21,22) = 99.577273 0.000140 1.755534 101.332808 84 B(1,21,28) = 102.074383 0.000271 4.507345 106.581728 85 B(1,21,34) = 138.933413 -0.000255 -4.407178 134.526236 86 B(1,28,21) = 43.680698 -0.000250 -2.881850 40.798847 87 B(1,28,29) = 82.785901 0.000094 0.498112 83.284013 88 B(1,28,33) = 143.343141 0.000070 1.161649 144.504789 89 B(2,1,15) = 34.317689 -0.000024 -1.637667 32.680021 90 L(2,1,21) = 150.480384 -0.000152 -6.584602 143.895782 91 l(2,1,21) = 180.000000 0.000000 0.000000 180.000000 92 B(2,1,28) = 124.862332 -0.000112 -4.060257 120.802075 93 B(2,3,4) = 119.322419 0.000047 0.408242 119.730661 94 B(2,3,8) = 120.589275 -0.000049 0.071770 120.661045 95 B(2,9,10) = 122.395583 0.000089 0.560779 122.956361 96 B(2,9,14) = 119.237836 -0.000168 -0.713179 118.524656 97 B(2,15,16) = 117.867384 -0.000126 -1.433625 116.433759 98 B(2,15,20) = 123.538420 0.000180 1.517304 125.055725 99 B(3,2,9) = 104.547092 -0.000029 -0.549268 103.997823 100 B(3,2,15) = 107.096192 -0.000089 -0.900450 106.195743 101 B(3,4,5) = 120.818825 0.000013 0.201156 121.019981 102 B(3,4,40) = 120.077781 -0.000017 -0.129605 119.948175 103 B(3,8,7) = 120.790043 -0.000004 0.184248 120.974291 104 B(3,8,44) = 119.905397 0.000010 -0.120428 119.784969 105 B(4,3,8) = 118.479944 0.000002 -0.335563 118.144382 106 B(4,5,6) = 120.051881 -0.000014 0.020442 120.072323 107 B(4,5,41) = 119.762526 0.000007 0.027054 119.789580 108 B(5,4,40) = 119.088038 0.000004 -0.068003 119.020035 109 B(5,6,7) = 119.665150 0.000011 -0.134876 119.530274 110 B(5,6,42) = 120.216645 0.000001 0.091139 120.307785 111 B(6,5,41) = 120.183624 0.000007 -0.049368 120.134256 112 B(6,7,8) = 120.191760 -0.000008 0.061374 120.253134 113 B(6,7,43) = 119.938772 0.000006 -0.062905 119.875868 114 B(7,6,42) = 120.118203 -0.000012 0.043655 120.161858 115 B(7,8,44) = 119.292283 -0.000007 -0.065299 119.226984 116 B(8,7,43) = 119.867933 0.000002 0.002723 119.870657 117 B(9,2,15) = 101.916854 -0.000038 -0.173157 101.743697 118 B(9,10,11) = 120.927118 -0.000056 -0.112168 120.814950 119 B(9,10,45) = 120.094814 0.000030 0.040823 120.135636 120 B(9,14,13) = 120.943467 -0.000010 -0.021152 120.922315 121 B(9,14,49) = 119.637869 0.000000 -0.085837 119.552032 122 B(10,9,14) = 118.349456 0.000079 0.143558 118.493014 123 B(10,11,12) = 120.115624 -0.000012 0.007644 120.123267 124 B(10,11,46) = 119.871668 -0.000003 0.012975 119.884644 125 B(11,10,45) = 118.977366 0.000026 0.071487 119.048853 126 B(11,12,13) = 119.611858 0.000013 0.060580 119.672438 127 B(11,12,47) = 120.087088 -0.000000 -0.070637 120.016451 128 B(12,11,46) = 120.012655 0.000016 -0.020633 119.992022 129 B(12,13,14) = 120.052107 -0.000014 -0.078474 119.973633 130 B(12,13,48) = 120.166402 0.000010 0.044023 120.210425 131 B(13,12,47) = 120.300965 -0.000013 0.010092 120.311057 132 B(13,14,49) = 119.418467 0.000009 0.106720 119.525188 133 B(14,13,48) = 119.781315 0.000004 0.034491 119.815806 134 B(15,1,21) = 124.937540 -0.000114 -4.037545 120.899995 135 B(15,1,28) = 120.163245 -0.000146 -4.327608 115.835637 136 B(15,16,17) = 121.071658 0.000032 0.145743 121.217401 137 B(15,16,50) = 119.379074 -0.000004 -0.035365 119.343709 138 B(15,20,19) = 120.791753 0.000003 -0.030066 120.761687 139 B(15,20,54) = 120.270628 0.000001 0.073712 120.344340 140 B(16,15,20) = 118.420569 -0.000056 -0.140204 118.280365 141 B(16,17,18) = 119.695482 -0.000014 -0.079239 119.616243 142 B(16,17,51) = 120.022194 0.000002 0.064169 120.086363 143 B(17,16,50) = 119.548733 -0.000028 -0.118703 119.430030 144 B(17,18,19) = 120.065795 0.000012 -0.127850 119.937944 145 B(17,18,52) = 119.986729 0.000005 0.132478 120.119207 146 B(18,17,51) = 120.280701 0.000011 0.016676 120.297377 147 B(18,19,20) = 119.920067 0.000020 0.216669 120.136735 148 B(18,19,53) = 120.178139 -0.000014 -0.086503 120.091637 149 B(19,18,52) = 119.943958 -0.000017 -0.006049 119.937909 150 B(19,20,54) = 118.933835 -0.000004 -0.045820 118.888015 151 B(20,19,53) = 119.900286 -0.000006 -0.130894 119.769391 152 B(21,1,28) = 34.244919 -0.000021 -1.625494 32.619425 153 B(21,22,23) = 119.325165 0.000049 0.415519 119.740684 154 B(21,22,27) = 120.604647 -0.000050 0.056257 120.660903 155 B(21,28,29) = 117.818491 -0.000122 -1.389357 116.429134 156 B(21,28,33) = 123.581665 0.000176 1.465590 125.047256 157 B(21,34,35) = 122.377385 0.000093 0.564482 122.941866 158 B(21,34,39) = 119.241759 -0.000167 -0.712916 118.528843 159 B(22,21,28) = 107.097193 -0.000088 -0.885384 106.211809 160 B(22,21,34) = 104.537354 -0.000031 -0.550022 103.987332 161 B(22,23,24) = 120.820475 0.000014 0.198476 121.018950 162 B(22,23,55) = 120.089976 -0.000020 -0.131227 119.958750 163 B(22,27,26) = 120.786318 -0.000002 0.185346 120.971664 164 B(22,27,59) = 119.914948 0.000008 -0.119196 119.795753 165 B(23,22,27) = 118.482987 -0.000001 -0.333491 118.149496 166 B(23,24,25) = 120.045875 -0.000011 0.022645 120.068520 167 B(23,24,56) = 119.756514 0.000007 0.031548 119.788061 168 B(24,23,55) = 119.074264 0.000006 -0.063594 119.010670 169 B(24,25,26) = 119.668339 0.000010 -0.132701 119.535639 170 B(24,25,57) = 120.212403 0.000002 0.083989 120.296391 171 B(25,24,56) = 120.195785 0.000004 -0.056089 120.139696 172 B(25,26,27) = 120.193685 -0.000009 0.056695 120.250380 173 B(25,26,58) = 119.953087 0.000004 -0.062748 119.890339 174 B(26,25,57) = 120.119256 -0.000012 0.048634 120.167890 175 B(26,27,59) = 119.287004 -0.000006 -0.067653 119.219352 176 B(27,26,58) = 119.851671 0.000006 0.007250 119.858921 177 B(28,21,34) = 101.914142 -0.000034 -0.167385 101.746757 178 B(28,29,30) = 121.069446 0.000033 0.139763 121.209208 179 B(28,29,60) = 119.381675 -0.000005 -0.025144 119.356531 180 B(28,33,32) = 120.793371 0.000002 -0.034067 120.759304 181 B(28,33,64) = 120.275335 0.000001 0.077602 120.352937 182 B(29,28,33) = 118.420763 -0.000055 -0.132313 118.288450 183 B(29,30,31) = 119.698849 -0.000015 -0.076918 119.621931 184 B(29,30,61) = 120.023376 0.000003 0.056958 120.080334 185 B(30,29,60) = 119.548324 -0.000029 -0.123009 119.425315 186 B(30,31,32) = 120.064154 0.000012 -0.127705 119.936449 187 B(30,31,62) = 119.989513 0.000004 0.129196 120.118710 188 B(31,30,61) = 120.276317 0.000013 0.021411 120.297727 189 B(31,32,33) = 119.919217 0.000020 0.216755 120.135972 190 B(31,32,63) = 120.179973 -0.000014 -0.080768 120.099204 191 B(32,31,62) = 119.942831 -0.000017 -0.002847 119.939984 192 B(32,33,64) = 118.927569 -0.000003 -0.045676 118.881893 193 B(33,32,63) = 119.899319 -0.000007 -0.136726 119.762593 194 B(34,35,36) = 120.918933 -0.000052 -0.106094 120.812840 195 B(34,35,65) = 120.104318 0.000027 0.044750 120.149068 196 B(34,39,38) = 120.936198 -0.000008 -0.023367 120.912830 197 B(34,39,69) = 119.646841 -0.000002 -0.078394 119.568447 198 B(35,34,39) = 118.364147 0.000073 0.140372 118.504519 199 B(35,36,37) = 120.111341 -0.000011 0.004748 120.116089 200 B(35,36,66) = 119.865814 -0.000002 0.011761 119.877576 201 B(36,35,65) = 118.976021 0.000025 0.061496 119.037517 202 B(36,37,38) = 119.621638 0.000010 0.059319 119.680958 203 B(36,37,67) = 120.083068 0.000001 -0.076012 120.007057 204 B(37,36,66) = 120.022791 0.000013 -0.016524 120.006268 205 B(37,38,39) = 120.047369 -0.000012 -0.074994 119.972374 206 B(37,38,68) = 120.174732 0.000008 0.051453 120.226185 207 B(38,37,67) = 120.295202 -0.000011 0.016729 120.311931 208 B(38,39,69) = 119.416755 0.000010 0.101491 119.518246 209 B(39,38,68) = 119.777734 0.000004 0.023576 119.801310 210 D(1,2,3,4) = -97.972478 0.000036 3.034439 -94.938039 211 D(1,2,3,8) = 67.352807 0.000035 3.650759 71.003566 212 D(1,2,9,10) = 162.835097 -0.000013 -0.993289 161.841808 213 D(1,2,9,14) = -18.695936 -0.000016 -1.345717 -20.041653 214 D(1,2,15,16) = 40.581443 -0.000000 -1.604454 38.976989 215 D(1,2,15,20) = -134.545977 0.000005 -0.848863 -135.394840 216 D(1,15,2,3) = 104.159357 0.000051 3.370837 107.530194 217 D(1,15,2,9) = -146.360209 0.000034 2.411015 -143.949194 218 D(1,15,16,17) = -146.384854 -0.000010 -1.564063 -147.948918 219 D(1,15,16,50) = 33.347587 -0.000025 -2.385679 30.961908 220 D(1,15,20,19) = 117.719281 0.000024 2.096231 119.815512 221 D(1,15,20,54) = -61.565584 0.000033 2.278827 -59.286756 222 D(1,21,22,23) = -98.000376 0.000036 3.048962 -94.951415 223 D(1,21,22,27) = 67.420386 0.000034 3.641499 71.061885 224 D(1,21,28,29) = 40.701518 -0.000000 -1.571814 39.129704 225 D(1,21,28,33) = -134.349871 0.000004 -0.831995 -135.181866 226 D(1,21,34,35) = 162.815546 -0.000012 -1.001717 161.813829 227 D(1,21,34,39) = -18.696539 -0.000015 -1.328978 -20.025517 228 D(1,28,21,22) = 104.111245 0.000052 3.352383 107.463628 229 D(1,28,21,34) = -146.419765 0.000034 2.398824 -144.020941 230 D(1,28,29,30) = -146.318105 -0.000010 -1.566935 -147.885040 231 D(1,28,29,60) = 33.409567 -0.000025 -2.389035 31.020533 232 D(1,28,33,32) = 117.722394 0.000024 2.166025 119.888419 233 D(1,28,33,64) = -61.567961 0.000033 2.347256 -59.220704 234 D(2,1,15,16) = -144.565525 0.000009 -0.874036 -145.439561 235 D(2,1,15,20) = 86.139564 -0.000017 -2.567861 83.571703 236 D(2,1,28,21) = -149.458065 0.000024 5.023617 -144.434448 237 D(2,1,28,29) = 66.087875 0.000032 4.160003 70.247878 238 D(2,1,28,33) = -63.218772 0.000006 2.416720 -60.802052 239 D(2,3,4,5) = 165.407848 -0.000000 0.624690 166.032538 240 D(2,3,4,40) = -13.153680 -0.000002 0.448579 -12.705101 241 D(2,3,8,7) = -165.274598 0.000009 -0.291908 -165.566506 242 D(2,3,8,44) = 13.441807 -0.000002 -0.367956 13.073851 243 D(2,9,10,11) = 178.519548 -0.000003 -0.376648 178.142900 244 D(2,9,10,45) = -1.788318 -0.000003 -0.343725 -2.132043 245 D(2,9,14,13) = -178.397762 0.000001 0.333887 -178.063875 246 D(2,9,14,49) = 1.764646 0.000002 0.420877 2.185523 247 D(2,15,1,21) = -149.249591 0.000022 5.065274 -144.184317 248 D(2,15,1,28) = -108.740637 0.000001 1.347824 -107.392813 249 D(2,15,16,17) = -173.362450 0.000022 0.919372 -172.443078 250 D(2,15,16,50) = 6.369991 0.000007 0.097756 6.467748 251 D(2,15,20,19) = 173.611903 -0.000027 -1.192541 172.419363 252 D(2,15,20,54) = -5.672961 -0.000018 -1.009944 -6.682905 253 D(3,2,1,15) = -109.923662 -0.000004 -0.960376 -110.884038 254 D(3,2,1,28) = -16.160466 -0.000034 -4.133190 -20.293656 255 D(3,2,9,10) = 38.588792 0.000003 1.078023 39.666815 256 D(3,2,9,14) = -142.942241 -0.000001 0.725595 -142.216646 257 D(3,2,15,16) = 144.740800 0.000051 1.766383 146.507183 258 D(3,2,15,20) = -30.386620 0.000056 2.521974 -27.864646 259 D(3,4,5,6) = -0.104929 -0.000012 -0.324872 -0.429801 260 D(3,4,5,41) = -179.595449 -0.000002 -0.122401 -179.717851 261 D(3,8,7,6) = 0.214604 -0.000012 -0.453282 -0.238678 262 D(3,8,7,43) = 179.763708 -0.000008 -0.215361 179.548348 263 D(4,3,2,9) = 48.630384 -0.000019 -1.548484 47.081900 264 D(4,3,2,15) = 156.268596 -0.000038 -2.278669 153.989927 265 D(4,3,8,7) = 0.171960 0.000010 0.421000 0.592960 266 D(4,3,8,44) = 178.888365 -0.000002 0.344952 179.233317 267 D(4,5,6,7) = 0.493260 0.000009 0.296495 0.789755 268 D(4,5,6,42) = -179.523497 0.000008 0.208522 -179.314975 269 D(5,4,3,8) = -0.226986 0.000002 -0.032668 -0.259654 270 D(5,6,7,8) = -0.548533 0.000003 0.087813 -0.460720 271 D(5,6,7,43) = 179.902684 -0.000002 -0.150418 179.752265 272 D(6,5,4,40) = 178.470639 -0.000010 -0.151291 178.319348 273 D(6,7,8,44) = -178.509581 -0.000001 -0.376928 -178.886509 274 D(7,6,5,41) = 179.981615 -0.000001 0.093716 180.075331 275 D(8,3,2,9) = -146.044330 -0.000020 -0.932164 -146.976494 276 D(8,3,2,15) = -38.406118 -0.000040 -1.662349 -40.068468 277 D(8,3,4,40) = -178.788513 0.000001 -0.208779 -178.997292 278 D(8,7,6,42) = 179.468207 0.000004 0.175647 179.643854 279 D(9,2,1,15) = 124.335901 0.000021 1.705621 126.041522 280 D(9,2,1,28) = -141.900903 -0.000009 -1.467193 -143.368096 281 D(9,2,15,16) = -105.778765 0.000034 0.806561 -104.972205 282 D(9,2,15,20) = 79.093815 0.000039 1.562151 80.655966 283 D(9,10,11,12) = -0.175983 -0.000000 -0.003281 -0.179264 284 D(9,10,11,46) = 179.907706 -0.000001 0.007373 179.915079 285 D(9,14,13,12) = -0.166356 0.000001 0.017979 -0.148377 286 D(9,14,13,48) = 179.985743 0.000001 -0.000283 179.985460 287 D(10,9,2,15) = -72.829064 0.000030 2.288152 -70.540913 288 D(10,9,14,13) = 0.133322 -0.000002 0.004642 0.137964 289 D(10,9,14,49) = -179.704269 -0.000001 0.091632 -179.612637 290 D(10,11,12,13) = 0.142818 -0.000000 0.025981 0.168799 291 D(10,11,12,47) = -179.965157 -0.000000 0.050188 -179.914969 292 D(11,10,9,14) = 0.037586 0.000002 -0.011791 0.025796 293 D(11,12,13,14) = 0.026253 0.000000 -0.032971 -0.006719 294 D(11,12,13,48) = 179.873563 0.000001 -0.014652 179.858911 295 D(12,11,10,45) = -179.871500 -0.000000 -0.035767 -179.907267 296 D(12,13,14,49) = 179.671587 0.000000 -0.069297 179.602291 297 D(13,12,11,46) = -179.940989 -0.000000 0.015344 -179.925646 298 D(14,9,2,15) = 105.639902 0.000027 1.935724 107.575627 299 D(14,9,10,45) = 179.729720 0.000001 0.021133 179.750852 300 D(14,13,12,47) = -179.865537 -0.000000 -0.057162 -179.922699 301 D(15,1,21,22) = -16.325038 -0.000033 -4.174408 -20.499446 302 D(15,1,21,28) = 93.612031 -0.000029 -3.209346 90.402686 303 D(15,1,21,34) = -141.855854 -0.000008 -1.525131 -143.380985 304 D(15,1,28,21) = -108.866110 0.000002 1.292764 -107.573346 305 D(15,1,28,29) = 106.679830 0.000010 0.429150 107.108980 306 D(15,1,28,33) = -22.626817 -0.000016 -1.314133 -23.940950 307 D(15,2,1,28) = 93.763196 -0.000030 -3.172814 90.590382 308 D(15,16,17,18) = -0.909290 -0.000004 0.049964 -0.859325 309 D(15,16,17,51) = 179.552850 -0.000010 -0.364627 179.188223 310 D(15,20,19,18) = -0.139788 0.000006 0.079407 -0.060382 311 D(15,20,19,53) = -179.693870 0.000009 0.177006 -179.516865 312 D(16,15,1,21) = 66.184884 0.000031 4.191238 70.376122 313 D(16,15,1,28) = 106.693838 0.000010 0.473788 107.167626 314 D(16,15,20,19) = -1.490224 -0.000021 -0.367279 -1.857503 315 D(16,15,20,54) = 179.224911 -0.000012 -0.184683 179.040229 316 D(16,17,18,19) = -0.768774 -0.000012 -0.346945 -1.115719 317 D(16,17,18,52) = 179.913895 -0.000003 -0.220673 179.693222 318 D(17,16,15,20) = 2.020183 0.000020 0.306251 2.326434 319 D(17,18,19,20) = 1.288283 0.000011 0.286879 1.575162 320 D(17,18,19,53) = -179.158887 0.000008 0.188770 -178.970118 321 D(18,17,16,50) = 179.358717 0.000011 0.872057 180.230773 322 D(18,19,20,54) = 179.154494 -0.000003 -0.099728 179.054766 323 D(19,18,17,51) = 178.767874 -0.000006 0.068757 178.836631 324 D(20,15,1,21) = -63.110027 0.000006 2.497413 -60.612614 325 D(20,15,1,28) = -22.601073 -0.000016 -1.220037 -23.821110 326 D(20,15,16,50) = -178.247376 0.000006 -0.515364 -178.762740 327 D(20,19,18,52) = -179.394092 0.000002 0.161792 -179.232300 328 D(21,1,28,29) = -144.454060 0.000008 -0.863614 -145.317674 329 D(21,1,28,33) = 86.239293 -0.000017 -2.606897 83.632396 330 D(21,22,23,24) = 165.500497 -0.000001 0.608648 166.109145 331 D(21,22,23,55) = -13.064166 -0.000003 0.426198 -12.637968 332 D(21,22,27,26) = -165.387172 0.000010 -0.273159 -165.660331 333 D(21,22,27,59) = 13.358121 -0.000002 -0.352026 13.006095 334 D(21,28,29,30) = -173.316919 0.000022 0.900039 -172.416881 335 D(21,28,29,60) = 6.410753 0.000007 0.077939 6.488693 336 D(21,28,33,32) = 173.536130 -0.000026 -1.162321 172.373809 337 D(21,28,33,64) = -5.754225 -0.000017 -0.981089 -6.735314 338 D(21,34,35,36) = 178.531091 -0.000003 -0.351295 178.179797 339 D(21,34,35,65) = -1.782593 -0.000003 -0.316208 -2.098801 340 D(21,34,39,38) = -178.409960 0.000001 0.310539 -178.099422 341 D(21,34,39,69) = 1.756134 0.000002 0.396863 2.152997 342 D(22,21,1,28) = -109.937069 -0.000004 -0.965062 -110.902132 343 D(22,21,28,29) = 144.812763 0.000052 1.780569 146.593332 344 D(22,21,28,33) = -30.238626 0.000056 2.520388 -27.718238 345 D(22,21,34,35) = 38.811852 0.000003 1.059740 39.871592 346 D(22,21,34,39) = -142.700233 -0.000001 0.732479 -141.967754 347 D(22,23,24,25) = -0.082870 -0.000012 -0.336453 -0.419323 348 D(22,23,24,56) = -179.592271 -0.000002 -0.126144 -179.718415 349 D(22,27,26,25) = 0.233733 -0.000013 -0.452580 -0.218848 350 D(22,27,26,58) = 179.779681 -0.000008 -0.217010 179.562671 351 D(23,22,21,28) = 156.106404 -0.000038 -2.242872 153.863532 352 D(23,22,21,34) = 48.474777 -0.000019 -1.524255 46.950522 353 D(23,22,27,26) = 0.154011 0.000010 0.416395 0.570407 354 D(23,22,27,59) = 178.899304 -0.000002 0.337528 179.236832 355 D(23,24,25,26) = 0.472329 0.000009 0.303924 0.776253 356 D(23,24,25,57) = -179.540691 0.000008 0.214513 -179.326179 357 D(24,23,22,27) = -0.229605 0.000003 -0.022594 -0.252199 358 D(24,25,26,27) = -0.548024 0.000003 0.085854 -0.462170 359 D(24,25,26,58) = 179.906490 -0.000002 -0.150109 179.756380 360 D(25,24,23,55) = 178.496168 -0.000010 -0.156709 178.339459 361 D(25,26,27,59) = -178.519349 -0.000001 -0.373497 -178.892846 362 D(26,25,24,56) = 179.979555 -0.000001 0.093305 180.072860 363 D(27,22,21,28) = -38.472834 -0.000039 -1.650334 -40.123168 364 D(27,22,21,34) = -146.104460 -0.000020 -0.931718 -147.036178 365 D(27,22,23,55) = -178.794268 0.000001 -0.205044 -178.999312 366 D(27,26,25,57) = 179.464984 0.000004 0.175144 179.640128 367 D(28,1,21,34) = 124.532114 0.000020 1.684215 126.216329 368 D(28,21,34,35) = -72.602911 0.000030 2.251709 -70.351202 369 D(28,21,34,39) = 105.885004 0.000026 1.924449 107.809452 370 D(28,29,30,31) = -0.877088 -0.000004 0.043047 -0.834041 371 D(28,29,30,61) = 179.560965 -0.000010 -0.363246 179.197719 372 D(28,33,32,31) = -0.129709 0.000006 0.072301 -0.057408 373 D(28,33,32,63) = -179.686193 0.000009 0.171492 -179.514700 374 D(29,28,21,34) = -105.718247 0.000034 0.827010 -104.891238 375 D(29,28,33,32) = -1.487312 -0.000021 -0.353788 -1.841100 376 D(29,28,33,64) = 179.222333 -0.000012 -0.172556 179.049777 377 D(29,30,31,32) = -0.787435 -0.000012 -0.333123 -1.120558 378 D(29,30,31,62) = 179.893582 -0.000003 -0.211998 179.681585 379 D(30,29,28,33) = 1.996027 0.000020 0.299676 2.295703 380 D(30,31,32,33) = 1.286106 0.000011 0.279963 1.566069 381 D(30,31,32,63) = -179.158669 0.000008 0.180192 -178.978477 382 D(31,30,29,60) = 179.395687 0.000011 0.865439 180.261126 383 D(31,32,33,64) = 179.170067 -0.000003 -0.105441 179.064626 384 D(32,31,30,61) = 178.773387 -0.000006 0.074224 178.847611 385 D(33,28,21,34) = 79.230364 0.000038 1.566829 80.797193 386 D(33,28,29,60) = -178.276300 0.000006 -0.522424 -178.798724 387 D(33,32,31,62) = -179.394592 0.000002 0.159963 -179.234629 388 D(34,35,36,37) = -0.173870 -0.000000 -0.003004 -0.176874 389 D(34,35,36,66) = 179.909915 -0.000001 0.007637 179.917553 390 D(34,39,38,37) = -0.165238 0.000001 0.016462 -0.148776 391 D(34,39,38,68) = 179.982319 0.000001 0.000134 179.982452 392 D(35,34,39,38) = 0.138810 -0.000002 0.005244 0.144054 393 D(35,34,39,69) = -179.695096 -0.000001 0.091568 -179.603527 394 D(35,36,37,38) = 0.147448 -0.000001 0.024787 0.172235 395 D(35,36,37,67) = -179.962063 -0.000000 0.050091 -179.911972 396 D(36,35,34,39) = 0.030493 0.000002 -0.011774 0.018719 397 D(36,37,38,39) = 0.020044 0.000000 -0.031174 -0.011130 398 D(36,37,38,68) = 179.871897 0.000001 -0.014818 179.857078 399 D(37,36,35,65) = -179.863667 -0.000000 -0.037662 -179.901329 400 D(37,38,39,69) = 179.669045 0.000000 -0.070115 179.598930 401 D(38,37,36,66) = -179.936470 -0.000000 0.014156 -179.922314 402 D(39,34,35,65) = 179.716808 0.000001 0.023313 179.740121 403 D(39,38,37,67) = -179.870209 -0.000000 -0.056454 -179.926663 404 D(40,4,5,41) = -1.019881 0.000000 0.051180 -0.968701 405 D(41,5,6,42) = -0.035142 -0.000002 0.005743 -0.029399 406 D(42,6,7,43) = -0.080576 -0.000001 -0.062584 -0.143160 407 D(43,7,8,44) = 1.039523 0.000003 -0.139007 0.900516 408 D(45,10,11,46) = 0.212189 -0.000000 -0.025112 0.187076 409 D(46,11,12,47) = -0.048965 0.000000 0.039550 -0.009414 410 D(47,12,13,48) = -0.018227 0.000000 -0.038843 -0.057070 411 D(48,13,14,49) = -0.176314 -0.000000 -0.087559 -0.263872 412 D(50,16,17,51) = -0.179144 0.000005 0.457465 0.278321 413 D(51,17,18,52) = -0.549457 0.000003 0.195029 -0.354428 414 D(52,18,19,53) = 0.158738 -0.000000 0.063682 0.222420 415 D(53,19,20,54) = -0.399588 -0.000000 -0.002129 -0.401717 416 D(55,23,24,56) = -1.013232 0.000000 0.053600 -0.959632 417 D(56,24,25,57) = -0.033465 -0.000002 0.003894 -0.029571 418 D(57,25,26,58) = -0.080502 -0.000001 -0.060819 -0.141322 419 D(58,26,27,59) = 1.026600 0.000003 -0.137927 0.888673 420 D(60,29,30,61) = -0.166260 0.000005 0.459146 0.292886 421 D(61,30,31,62) = -0.545595 0.000003 0.195350 -0.350246 422 D(62,31,32,63) = 0.160633 -0.000000 0.060192 0.220825 423 D(63,32,33,64) = -0.386416 -0.000000 -0.006250 -0.392667 424 D(65,35,36,66) = 0.220119 -0.000000 -0.027021 0.193098 425 D(66,36,37,67) = -0.045981 0.000000 0.039460 -0.006521 426 D(67,37,38,68) = -0.018356 0.000000 -0.040098 -0.058455 427 D(68,38,39,69) = -0.183399 0.000000 -0.086443 -0.269841 428 R(1,5) = 4.898566 0.004676 0.036163 4.934728 429 R(1,6) = 5.190854 0.023951 0.073051 5.263905 430 R(1,7) = 4.615862 0.032620 0.096499 4.712361 431 R(1,18) = 5.407494 0.049822 0.119057 5.526551 432 R(1,24) = 4.897595 0.004458 0.035050 4.932645 433 R(1,25) = 5.190253 0.023726 0.071719 5.261972 434 R(1,26) = 4.615314 0.032278 0.095234 4.710549 435 R(1,31) = 5.411164 0.049803 0.119486 5.530651 436 R(3,29) = 4.013913 -0.023182 0.013847 4.027760 437 R(4,10) = 3.405119 -0.007638 -0.009760 3.395359 438 R(5,30) = 3.869393 0.002793 0.039555 3.908948 439 R(6,30) = 3.444931 0.008320 0.031820 3.476752 440 R(7,29) = 3.819868 -0.003148 0.006635 3.826504 441 R(7,30) = 3.542589 0.014685 0.027544 3.570133 442 R(7,31) = 3.724476 0.007809 0.020804 3.745280 443 R(8,20) = 3.261105 -0.001162 0.001837 3.262942 444 R(8,29) = 3.818750 -0.002734 0.014672 3.833421 445 R(16,22) = 4.011067 -0.022940 0.014565 4.025632 446 R(16,26) = 3.819325 -0.003191 0.006292 3.825618 447 R(16,27) = 3.815697 -0.002636 0.014650 3.830347 448 R(17,24) = 3.870971 0.002710 0.040123 3.911094 449 R(17,25) = 3.446549 0.008400 0.031795 3.478344 450 R(17,26) = 3.541556 0.014730 0.027237 3.568792 451 R(18,26) = 3.725687 0.007760 0.020702 3.746389 452 R(23,35) = 3.405394 -0.007655 -0.009384 3.396009 453 R(27,33) = 3.261376 -0.001243 0.001246 3.262622 --------------------------------------------------------------------------- Successfully symmetrized geometry. ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). --------------------------------------------------------------------------------------------- Step Total Energy Delta E MAX Force RMS Force MAX Disp RMS Disp --------------------------------------------------------------------------------------------- Convergence Criteria 1.00e-06 * 3.00e-04 * o 1.20e-03 * o --------------------------------------------------------------------------------------------- 5 -6926.94715893 -1.43e-02 9.51e-03 1.28e-03 o 2.26e-01 3.33e-02 o ~ --------------------------------------------------------------------------------------------- Writing optimization data to binary file. Structure for next step: Cartesian Geometry (in Angstrom) PD -0.2928150508 0.5951811281 -0.9226328841 P 1.4838106501 1.5752151789 -0.0048715114 C 0.9256666428 1.7901341095 1.7297702158 C 0.3549959077 2.9957778549 2.1268360676 C -0.3322562561 3.1005898100 3.3285924284 C -0.4665204358 1.9954351237 4.1486403453 C 0.1039956224 0.7886009830 3.7690057336 C 0.7930473123 0.6893106039 2.5758188398 C 2.4388207201 3.1071337920 -0.3580238043 C 3.2898770244 3.7015162327 0.5722083055 C 4.0162941642 4.8323919008 0.2465902154 C 3.9075977164 5.3895559941 -1.0206808916 C 3.0667270435 4.8098113091 -1.9539122075 C 2.3367302386 3.6759079909 -1.6206276147 C 2.8129364814 0.3074471966 0.0378043925 C 2.9031119649 -0.5356894385 -1.0706579156 C 3.7628797720 -1.6220841394 -1.0784409831 C 4.5620449805 -1.8698840985 0.0242328450 C 4.5151563851 -1.0191908185 1.1178997891 C 3.6461645973 0.0602407440 1.1229646139 P -1.7155733881 -1.1060684237 -0.7180298624 C -0.5620490315 -2.5273589389 -0.5893819251 C -0.2307327609 -3.2531078961 -1.7298428892 C 0.8395499760 -4.1374774887 -1.7292805013 C 1.6013130691 -4.3025739733 -0.5870339446 C 1.2778252264 -3.5910726356 0.5598100582 C 0.2081850690 -2.7166889400 0.5578909274 C -2.5042548616 -0.9344490424 0.9326156694 C -2.8203759904 0.3630227285 1.3381488729 C -3.2726604909 0.6239336523 2.6214323866 C -3.4318552709 -0.4201160999 3.5162513467 C -3.1610650980 -1.7200838852 3.1178885121 C -2.7002947841 -1.9731593559 1.8356283619 C -3.1070429454 -1.7531492055 -1.7324868258 C -3.6170895463 -3.0419969899 -1.5852775980 C -4.6894766636 -3.4706958832 -2.3461733508 C -5.2758199648 -2.6142958947 -3.2687756854 C -4.7797355341 -1.3322872601 -3.4251905501 C -3.7001918860 -0.9077577601 -2.6607385173 H 0.4262923439 3.8648390789 1.4850137876 H -0.7722527851 4.0470119997 3.6157212254 H -1.0110038584 2.0701025858 5.0811066889 H 0.0057654215 -0.0790659866 4.4086121533 H 1.2153063536 -0.2633259344 2.2877932344 H 3.3867281400 3.2824353625 1.5660360590 H 4.6716710184 5.2824164294 0.9810933767 H 4.4780051974 6.2739056454 -1.2741288142 H 2.9736179917 5.2381854934 -2.9435315868 H 1.6751832963 3.2314137005 -2.3553423696 H 2.2764872926 -0.3468050214 -1.9334835661 H 3.8085486255 -2.2716331539 -1.9428729549 H 5.2333383036 -2.7195317688 0.0288675901 H 5.1510996641 -1.2011420761 1.9745858446 H 3.6150814808 0.7027384078 1.9941055771 H -0.7989107908 -3.1169153235 -2.6414579995 H 1.0824186520 -4.6884451938 -2.6289491623 H 2.4431974523 -4.9829311904 -0.5857442322 H 1.8678094547 -3.7188676170 1.4582983038 H -0.0179687923 -2.1574596262 1.4551532040 H -2.6929201328 1.1827733517 0.6419805607 H -3.5001702851 1.6388636566 2.9205276350 H -3.7799211838 -0.2247357656 4.5228333445 H -3.3004579733 -2.5401594881 3.8103280914 H -2.4806615047 -2.9946095528 1.5508483672 H -3.1721585576 -3.7248786904 -0.8721640513 H -5.0725519080 -4.4752239249 -2.2203924085 H -6.1159729969 -2.9511928017 -3.8623667637 H -5.2285559973 -0.6581793455 -4.1433844373 H -3.3132814550 0.0960830567 -2.7939531941 -------------------------- OPTKING Finished Execution -------------------------- Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: PD -0.288731388893 0.586987970365 -0.909684151012 P 1.487894318937 1.567022025003 0.008077225266 C 0.929750309428 1.781940956462 1.742718959262 C 0.359079572120 2.987584706562 2.139784812592 C -0.328172594335 3.092396662115 3.341541178139 C -0.462436774630 1.987241971421 4.161589098323 C 0.108079285895 0.780407826004 3.781954485070 C 0.797130978481 0.681117446528 2.588767586641 C 2.442904392709 3.098940644099 -0.345075069064 C 3.293960700401 3.693323087128 0.585157044435 C 4.020377843004 4.824198759742 0.259538953087 C 3.911681394765 5.381362855205 -1.007732158966 C 3.070810718634 4.801618167951 -1.940963478501 C 2.340813910798 3.667714845259 -1.607678884420 C 2.817020155449 0.299254037678 0.050753129337 C 2.907195639388 -0.543882600721 -1.057709183154 C 3.766963449815 -1.630277305911 -1.065492250633 C 4.566128661466 -1.878077265979 0.037181581779 C 4.519240065890 -1.027383982576 1.130848530168 C 3.650248274667 0.052047584167 1.135913354997 P -1.711489731847 -1.114261588157 -0.705081128534 C -0.557965370655 -2.535552108924 -0.576433190716 C -0.226649098813 -3.261301068967 -1.716894159292 C 0.843633642376 -4.145670665082 -1.716331771372 C 1.605396738417 -4.310767150339 -0.574085210209 C 1.281908894425 -3.599265809786 0.572758797055 C 0.212268732834 -2.724882110819 0.570839666258 C -2.500171208449 -0.942642206188 0.945564409718 C -2.816292338447 0.354829569791 1.351097614791 C -3.268576840703 0.615740494648 2.634381133626 C -3.427771621318 -0.428309261621 3.529200097245 C -3.156981447430 -1.728277052043 3.130837261070 C -2.696211131671 -1.981352523790 1.848577105784 C -3.102959294537 -1.761342372531 -1.719538095942 C -3.613005897521 -3.050190161923 -1.572328867593 C -4.685393019018 -3.478889056912 -2.333224623347 C -5.271736322452 -2.622489065046 -3.255826961562 C -4.775651889801 -1.340480425481 -3.412241826872 C -3.696108237533 -0.915950923800 -2.647789791060 H 0.430376008624 3.856645934036 1.497962530103 H -0.768169125048 4.038818855462 3.628669976340 H -1.006920199296 2.061909433890 5.094055445553 H 0.009849084528 -0.087259147007 4.421560907325 H 1.219390021416 -0.271519095531 2.300741980023 H 3.390811816328 3.274242215313 1.578984801806 H 4.675754699804 5.274223290039 0.994042117232 H 4.482088878013 6.265712510005 -1.261180082551 H 2.977701666464 5.229992353939 -2.930582861702 H 1.679266965880 3.223220553114 -2.342393642225 H 2.280570964562 -0.354998182828 -1.920534837031 H 3.812632303466 -2.279826322915 -1.929924225858 H 5.237421987254 -2.727724939570 0.041816326861 H 5.155183347406 -1.209335240957 1.987534589001 H 3.619165158016 0.694545250479 2.007054321609 H -0.794827130859 -3.125108495880 -2.628509273159 H 1.086502319318 -4.696638372354 -2.616000435929 H 2.447281124917 -4.991124370081 -0.572795497805 H 1.871893125112 -3.727060791755 1.471247046240 H -0.013885129369 -2.165652794801 1.468101946382 H -2.688836480381 1.174580196280 0.654929299936 H -3.496086635785 1.630670502940 2.933476383123 H -3.775837535576 -0.232928926563 4.535782098956 H -3.296374323273 -2.548352658160 3.823276843051 H -2.476577851427 -3.002802724655 1.563797109955 H -3.168074907042 -3.733071865185 -0.859215318082 H -5.068468264850 -4.483417102585 -2.207443680538 H -6.111889357872 -2.959385973436 -3.849418042163 H -5.224472354835 -0.666372508207 -4.130435716877 H -3.309197805027 0.087889896942 -2.781004468353 gradient() will perform analytic gradient computation. *** tstart() called on ubuntu-thore *** at Sat Nov 2 06:07:35 2019 => Loading Basis Set <= Name: STO-3G Role: ORBITAL Keyword: BASIS atoms 1 entry PD line 873 file /home/ubuntu/psi4conda/share/psi4/basis/sto-3g.gbs atoms 2, 21 entry P line 167 file /home/ubuntu/psi4conda/share/psi4/basis/sto-3g.gbs atoms 3-20, 22-39 entry C line 61 file /home/ubuntu/psi4conda/share/psi4/basis/sto-3g.gbs atoms 40-69 entry H line 19 file /home/ubuntu/psi4conda/share/psi4/basis/sto-3g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UHF Reference 8 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- PD -0.288731388893 0.586987970365 -0.909684151012 105.903480400000 P 1.487894318937 1.567022025003 0.008077225266 30.973761998420 C 0.929750309428 1.781940956462 1.742718959262 12.000000000000 C 0.359079572120 2.987584706562 2.139784812592 12.000000000000 C -0.328172594335 3.092396662115 3.341541178139 12.000000000000 C -0.462436774630 1.987241971421 4.161589098323 12.000000000000 C 0.108079285895 0.780407826004 3.781954485070 12.000000000000 C 0.797130978481 0.681117446528 2.588767586641 12.000000000000 C 2.442904392709 3.098940644099 -0.345075069064 12.000000000000 C 3.293960700401 3.693323087128 0.585157044435 12.000000000000 C 4.020377843004 4.824198759742 0.259538953087 12.000000000000 C 3.911681394765 5.381362855205 -1.007732158966 12.000000000000 C 3.070810718634 4.801618167951 -1.940963478501 12.000000000000 C 2.340813910798 3.667714845259 -1.607678884420 12.000000000000 C 2.817020155449 0.299254037678 0.050753129337 12.000000000000 C 2.907195639388 -0.543882600721 -1.057709183154 12.000000000000 C 3.766963449815 -1.630277305911 -1.065492250633 12.000000000000 C 4.566128661466 -1.878077265979 0.037181581779 12.000000000000 C 4.519240065890 -1.027383982576 1.130848530168 12.000000000000 C 3.650248274667 0.052047584167 1.135913354997 12.000000000000 P -1.711489731847 -1.114261588157 -0.705081128534 30.973761998420 C -0.557965370655 -2.535552108924 -0.576433190716 12.000000000000 C -0.226649098813 -3.261301068967 -1.716894159292 12.000000000000 C 0.843633642376 -4.145670665082 -1.716331771372 12.000000000000 C 1.605396738417 -4.310767150339 -0.574085210209 12.000000000000 C 1.281908894425 -3.599265809786 0.572758797055 12.000000000000 C 0.212268732834 -2.724882110819 0.570839666258 12.000000000000 C -2.500171208449 -0.942642206188 0.945564409718 12.000000000000 C -2.816292338447 0.354829569791 1.351097614791 12.000000000000 C -3.268576840703 0.615740494648 2.634381133626 12.000000000000 C -3.427771621318 -0.428309261621 3.529200097245 12.000000000000 C -3.156981447430 -1.728277052043 3.130837261070 12.000000000000 C -2.696211131671 -1.981352523790 1.848577105784 12.000000000000 C -3.102959294537 -1.761342372531 -1.719538095942 12.000000000000 C -3.613005897521 -3.050190161923 -1.572328867593 12.000000000000 C -4.685393019018 -3.478889056912 -2.333224623347 12.000000000000 C -5.271736322452 -2.622489065046 -3.255826961562 12.000000000000 C -4.775651889801 -1.340480425481 -3.412241826872 12.000000000000 C -3.696108237533 -0.915950923800 -2.647789791060 12.000000000000 H 0.430376008624 3.856645934036 1.497962530103 1.007825032230 H -0.768169125048 4.038818855462 3.628669976340 1.007825032230 H -1.006920199296 2.061909433890 5.094055445553 1.007825032230 H 0.009849084528 -0.087259147007 4.421560907325 1.007825032230 H 1.219390021416 -0.271519095531 2.300741980023 1.007825032230 H 3.390811816328 3.274242215313 1.578984801806 1.007825032230 H 4.675754699804 5.274223290039 0.994042117232 1.007825032230 H 4.482088878013 6.265712510005 -1.261180082551 1.007825032230 H 2.977701666464 5.229992353939 -2.930582861702 1.007825032230 H 1.679266965880 3.223220553114 -2.342393642225 1.007825032230 H 2.280570964562 -0.354998182828 -1.920534837031 1.007825032230 H 3.812632303466 -2.279826322915 -1.929924225858 1.007825032230 H 5.237421987254 -2.727724939570 0.041816326861 1.007825032230 H 5.155183347406 -1.209335240957 1.987534589001 1.007825032230 H 3.619165158016 0.694545250479 2.007054321609 1.007825032230 H -0.794827130859 -3.125108495880 -2.628509273159 1.007825032230 H 1.086502319318 -4.696638372354 -2.616000435929 1.007825032230 H 2.447281124917 -4.991124370081 -0.572795497805 1.007825032230 H 1.871893125112 -3.727060791755 1.471247046240 1.007825032230 H -0.013885129369 -2.165652794801 1.468101946382 1.007825032230 H -2.688836480381 1.174580196280 0.654929299936 1.007825032230 H -3.496086635785 1.630670502940 2.933476383123 1.007825032230 H -3.775837535576 -0.232928926563 4.535782098956 1.007825032230 H -3.296374323273 -2.548352658160 3.823276843051 1.007825032230 H -2.476577851427 -3.002802724655 1.563797109955 1.007825032230 H -3.168074907042 -3.733071865185 -0.859215318082 1.007825032230 H -5.068468264850 -4.483417102585 -2.207443680538 1.007825032230 H -6.111889357872 -2.959385973436 -3.849418042163 1.007825032230 H -5.224472354835 -0.666372508207 -4.130435716877 1.007825032230 H -3.309197805027 0.087889896942 -2.781004468353 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.00390 B = 0.00223 C = 0.00205 [cm^-1] Rotational constants: A = 116.90865 B = 66.74457 C = 61.32856 [MHz] Nuclear repulsion = 6000.360916728353914 Charge = 0 Multiplicity = 1 Electrons = 322 Nalpha = 161 Nbeta = 161 ==> Algorithm <== SCF Algorithm Type is DIRECT. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: STO-3G Blend: STO-3G Number of shells: 159 Number of basis function: 255 Number of Cartesian functions: 257 Spherical Harmonics?: true Max angular momentum: 2 => Loading Basis Set <= Name: (STO-3G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1 entry PD line 4263 file /home/ubuntu/psi4conda/share/psi4/basis/def2-svp-jkfit.gbs atoms 2, 21 entry P line 825 file /home/ubuntu/psi4conda/share/psi4/basis/def2-svp-jkfit.gbs atoms 3-20, 22-39 entry C line 203 file /home/ubuntu/psi4conda/share/psi4/basis/def2-svp-jkfit.gbs atoms 40-69 entry H line 23 file /home/ubuntu/psi4conda/share/psi4/basis/def2-svp-jkfit.gbs => Loading Basis Set <= Name: STO-3G Role: ORBITAL Keyword: BASIS atoms 1 entry PD line 873 file /home/ubuntu/psi4conda/share/psi4/basis/sto-3g.gbs atoms 2, 21 entry P line 167 file /home/ubuntu/psi4conda/share/psi4/basis/sto-3g.gbs atoms 3-20, 22-39 entry C line 61 file /home/ubuntu/psi4conda/share/psi4/basis/sto-3g.gbs atoms 40-69 entry H line 19 file /home/ubuntu/psi4conda/share/psi4/basis/sto-3g.gbs Reading orbitals from file 180, no projection. Starting with a DF guess... ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 255 255 0 0 0 0 ------------------------------------------------------- Total 255 255 161 161 161 0 ------------------------------------------------------- ==> Integral Setup <== DFHelper Memory: AOs need 1.512 GiB; user supplied 5.588 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 8 Memory [MiB]: 5722 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 23.8062 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (STO-3G AUX) Blend: DEF2-SVP-JKFIT Number of shells: 1205 Number of basis function: 3751 Number of Cartesian functions: 4498 Spherical Harmonics?: true Max angular momentum: 6 Minimum eigenvalue in the overlap matrix is 1.6767846320E-01. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UHF iter 0: -6962.44633715058990 -6.96245e+03 2.73809e-03 @DF-UHF iter 1: -6962.49769818213281 -5.13610e-02 3.48399e-04 DIIS @DF-UHF iter 2: -6962.50287426295836 -5.17608e-03 2.06213e-04 DIIS @DF-UHF iter 3: -6962.50623803824055 -3.36378e-03 9.71649e-05 DIIS @DF-UHF iter 4: -6962.50840859880373 -2.17056e-03 7.27217e-05 DIIS @DF-UHF iter 5: -6962.51011033889699 -1.70174e-03 6.51403e-05 DIIS @DF-UHF iter 6: -6962.51396271096382 -3.85237e-03 5.25663e-05 DIIS @DF-UHF iter 7: -6962.51580390181516 -1.84119e-03 4.28821e-05 DIIS @DF-UHF iter 8: -6962.51716976692842 -1.36587e-03 3.36463e-05 DIIS @DF-UHF iter 9: -6962.51839486575045 -1.22510e-03 2.11492e-05 DIIS @DF-UHF iter 10: -6962.51903288820358 -6.38022e-04 1.26162e-05 DIIS @DF-UHF iter 11: -6962.51917321874134 -1.40331e-04 8.58094e-06 DIIS @DF-UHF iter 12: -6962.51922211748024 -4.88987e-05 5.02805e-06 DIIS @DF-UHF iter 13: -6962.51923727365102 -1.51562e-05 3.67886e-06 DIIS @DF-UHF iter 14: -6962.51924167829020 -4.40464e-06 3.98730e-06 DIIS @DF-UHF iter 15: -6962.51923949755655 2.18073e-06 3.52826e-06 DIIS @DF-UHF iter 16: -6962.51923777259253 1.72496e-06 2.27068e-06 DIIS @DF-UHF iter 17: -6962.51923877391710 -1.00132e-06 1.87976e-06 DIIS @DF-UHF iter 18: -6962.51924057927135 -1.80535e-06 1.50473e-06 DIIS @DF-UHF iter 19: -6962.51924223416245 -1.65489e-06 1.04555e-06 DIIS @DF-UHF iter 20: -6962.51924310906543 -8.74903e-07 7.76705e-07 DIIS @DF-UHF iter 21: -6962.51924357254393 -4.63479e-07 5.98529e-07 DIIS @DF-UHF iter 22: -6962.51924374807277 -1.75529e-07 6.18565e-07 DIIS @DF-UHF iter 23: -6962.51924369854714 4.95256e-08 5.95554e-07 DIIS @DF-UHF iter 24: -6962.51924350876106 1.89786e-07 4.11232e-07 DIIS @DF-UHF iter 25: -6962.51924342717393 8.15871e-08 2.70906e-07 DIIS @DF-UHF iter 26: -6962.51924341690756 1.02664e-08 2.21815e-07 DIIS @DF-UHF iter 27: -6962.51924342146413 -4.55657e-09 2.09849e-07 DIIS @DF-UHF iter 28: -6962.51924342446910 -3.00497e-09 2.12985e-07 DIIS @DF-UHF iter 29: -6962.51924341351514 1.09540e-08 1.93544e-07 DIIS @DF-UHF iter 30: -6962.51924340008736 1.34278e-08 1.78239e-07 DIIS @DF-UHF iter 31: -6962.51924340123333 -1.14596e-09 1.85036e-07 DIIS @DF-UHF iter 32: -6962.51924339440666 6.82667e-09 1.51664e-07 DIIS @DF-UHF iter 33: -6962.51924338592471 8.48195e-09 1.05664e-07 DIIS @DF-UHF iter 34: -6962.51924338225399 3.67072e-09 9.03697e-08 DIIS @DF-UHF iter 35: -6962.51924338364734 -1.39335e-09 8.05073e-08 DIIS @DF-UHF iter 36: -6962.51924338657591 -2.92857e-09 7.52696e-08 DIIS @DF-UHF iter 37: -6962.51924339081052 -4.23461e-09 6.98417e-08 DIIS @DF-UHF iter 38: -6962.51924339394100 -3.13048e-09 6.86370e-08 DIIS @DF-UHF iter 39: -6962.51924339454672 -6.05723e-10 6.90198e-08 DIIS @DF-UHF iter 40: -6962.51924339457400 -2.72848e-11 6.81665e-08 DIIS @DF-UHF iter 41: -6962.51924339504512 -4.71118e-10 6.85027e-08 DIIS @DF-UHF iter 42: -6962.51924339405014 9.94987e-10 6.72709e-08 DIIS @DF-UHF iter 43: -6962.51924339387551 1.74623e-10 6.55635e-08 DIIS @DF-UHF iter 44: -6962.51924339403195 -1.56433e-10 6.50975e-08 DIIS @DF-UHF iter 45: -6962.51924339412290 -9.09495e-11 6.52495e-08 DIIS @DF-UHF iter 46: -6962.51924339451580 -3.92902e-10 6.51028e-08 DIIS @DF-UHF iter 47: -6962.51924339451944 -3.63798e-12 6.47829e-08 DIIS @DF-UHF iter 48: -6962.51924339528705 -7.67614e-10 6.50300e-08 DIIS @DF-UHF iter 49: -6962.51924339468133 6.05723e-10 6.45617e-08 DIIS @DF-UHF iter 50: -6962.51924339413199 5.49335e-10 6.39944e-08 DIIS @DF-UHF iter 51: -6962.51924339374636 3.85626e-10 6.21870e-08 DIIS @DF-UHF iter 52: -6962.51924339415382 -4.07454e-10 6.11621e-08 DIIS @DF-UHF iter 53: -6962.51924339562538 -1.47156e-09 6.04520e-08 DIIS @DF-UHF iter 54: -6962.51924339680227 -1.17689e-09 6.01269e-08 DIIS @DF-UHF iter 55: -6962.51924339680045 1.81899e-12 6.01137e-08 DIIS @DF-UHF iter 56: -6962.51924339680227 -1.81899e-12 6.03929e-08 DIIS @DF-UHF iter 57: -6962.51924339656034 2.41926e-10 6.05842e-08 DIIS @DF-UHF iter 58: -6962.51924339708239 -5.22050e-10 6.11696e-08 DIIS @DF-UHF iter 59: -6962.51924339639481 6.87578e-10 5.98722e-08 DIIS @DF-UHF iter 60: -6962.51924339654033 -1.45519e-10 5.78756e-08 DIIS @DF-UHF iter 61: -6962.51924339838297 -1.84264e-09 5.51615e-08 DIIS @DF-UHF iter 62: -6962.51924339943071 -1.04774e-09 5.21521e-08 DIIS @DF-UHF iter 63: -6962.51924339958168 -1.50976e-10 5.19637e-08 DIIS @DF-UHF iter 64: -6962.51924340008190 -5.00222e-10 5.22626e-08 DIIS @DF-UHF iter 65: -6962.51924340121514 -1.13323e-09 4.99796e-08 DIIS @DF-UHF iter 66: -6962.51924340239748 -1.18234e-09 4.67074e-08 DIIS @DF-UHF iter 67: -6962.51924340526421 -2.86673e-09 4.43427e-08 DIIS @DF-UHF iter 68: -6962.51924340781625 -2.55204e-09 4.34476e-08 DIIS @DF-UHF iter 69: -6962.51924340824189 -4.25644e-10 4.36948e-08 DIIS @DF-UHF iter 70: -6962.51924340788901 3.52884e-10 4.35065e-08 DIIS @DF-UHF iter 71: -6962.51924340795085 -6.18456e-11 4.35147e-08 DIIS @DF-UHF iter 72: -6962.51924340786354 8.73115e-11 4.37706e-08 DIIS @DF-UHF iter 73: -6962.51924340773076 1.32786e-10 4.28466e-08 DIIS @DF-UHF iter 74: -6962.51924340781625 -8.54925e-11 4.23694e-08 DIIS @DF-UHF iter 75: -6962.51924340781989 -3.63798e-12 4.23161e-08 DIIS @DF-UHF iter 76: -6962.51924340778896 3.09228e-11 4.24091e-08 DIIS @DF-UHF iter 77: -6962.51924340795085 -1.61890e-10 4.21648e-08 DIIS @DF-UHF iter 78: -6962.51924340872574 -7.74889e-10 4.19710e-08 DIIS @DF-UHF iter 79: -6962.51924340881851 -9.27685e-11 4.20552e-08 DIIS @DF-UHF iter 80: -6962.51924340924961 -4.31100e-10 4.12099e-08 DIIS @DF-UHF iter 81: -6962.51924341015547 -9.05857e-10 4.08498e-08 DIIS @DF-UHF iter 82: -6962.51924341113772 -9.82254e-10 4.06306e-08 DIIS @DF-UHF iter 83: -6962.51924341207268 -9.34961e-10 4.09788e-08 DIIS @DF-UHF iter 84: -6962.51924341220001 -1.27329e-10 4.05227e-08 DIIS @DF-UHF iter 85: -6962.51924341300764 -8.07631e-10 3.91843e-08 DIIS @DF-UHF iter 86: -6962.51924341455197 -1.54432e-09 3.79031e-08 DIIS @DF-UHF iter 87: -6962.51924341508675 -5.34783e-10 3.73085e-08 DIIS @DF-UHF iter 88: -6962.51924341543781 -3.51065e-10 3.74347e-08 DIIS @DF-UHF iter 89: -6962.51924341516496 2.72848e-10 3.72175e-08 DIIS @DF-UHF iter 90: -6962.51924341509948 6.54836e-11 3.70637e-08 DIIS @DF-UHF iter 91: -6962.51924341515405 -5.45697e-11 3.71210e-08 DIIS @DF-UHF iter 92: -6962.51924341525955 -1.05501e-10 3.69510e-08 DIIS @DF-UHF iter 93: -6962.51924341527410 -1.45519e-11 3.69551e-08 DIIS @DF-UHF iter 94: -6962.51924341519771 7.63976e-11 3.68854e-08 DIIS @DF-UHF iter 95: -6962.51924341509039 1.07320e-10 3.66794e-08 DIIS @DF-UHF iter 96: -6962.51924341532140 -2.31012e-10 3.65797e-08 DIIS @DF-UHF iter 97: -6962.51924341519407 1.27329e-10 3.66399e-08 DIIS @DF-UHF iter 98: -6962.51924341551421 -3.20142e-10 3.66136e-08 DIIS @DF-UHF iter 99: -6962.51924341548147 3.27418e-11 3.66082e-08 DIIS @DF-UHF iter 100: -6962.51924341541962 6.18456e-11 3.65374e-08 DIIS @DF-UHF iter 101: -6962.51924341531048 1.09139e-10 3.64907e-08 DIIS @DF-UHF iter 102: -6962.51924341532140 -1.09139e-11 3.64236e-08 DIIS @DF-UHF iter 103: -6962.51924341541962 -9.82254e-11 3.64013e-08 DIIS @DF-UHF iter 104: -6962.51924341536142 5.82077e-11 3.64247e-08 DIIS @DF-UHF iter 105: -6962.51924341555787 -1.96451e-10 3.66489e-08 DIIS @DF-UHF iter 106: -6962.51924341537233 1.85537e-10 3.63626e-08 DIIS @DF-UHF iter 107: -6962.51924341563608 -2.63753e-10 3.64554e-08 DIIS @DF-UHF iter 108: -6962.51924341563245 3.63798e-12 3.64880e-08 DIIS @DF-UHF iter 109: -6962.51924341572339 -9.09495e-11 3.64714e-08 DIIS @DF-UHF iter 110: -6962.51924341569793 2.54659e-11 3.65779e-08 DIIS @DF-UHF iter 111: -6962.51924341570157 -3.63798e-12 3.63515e-08 DIIS @DF-UHF iter 112: -6962.51924341615086 -4.49290e-10 3.63322e-08 DIIS @DF-UHF iter 113: -6962.51924341732229 -1.17143e-09 3.60914e-08 DIIS @DF-UHF iter 114: -6962.51924341745143 -1.29148e-10 3.63185e-08 DIIS @DF-UHF iter 115: -6962.51924341716585 2.85581e-10 3.55192e-08 DIIS @DF-UHF iter 116: -6962.51924341757513 -4.09273e-10 3.37165e-08 DIIS @DF-UHF iter 117: -6962.51924341832819 -7.53062e-10 3.23531e-08 DIIS @DF-UHF iter 118: -6962.51924341990161 -1.57343e-09 3.10864e-08 DIIS @DF-UHF iter 119: -6962.51924342146231 -1.56069e-09 3.05563e-08 DIIS @DF-UHF iter 120: -6962.51924342158054 -1.18234e-10 3.07629e-08 DIIS @DF-UHF iter 121: -6962.51924342155507 2.54659e-11 3.02042e-08 DIIS @DF-UHF iter 122: -6962.51924342222810 -6.73026e-10 2.96380e-08 DIIS @DF-UHF iter 123: -6962.51924342239909 -1.70985e-10 2.97193e-08 DIIS @DF-UHF iter 124: -6962.51924342220082 1.98270e-10 2.94922e-08 DIIS @DF-UHF iter 125: -6962.51924342157145 6.29370e-10 2.86955e-08 DIIS @DF-UHF iter 126: -6962.51924342156599 5.45697e-12 2.87532e-08 DIIS @DF-UHF iter 127: -6962.51924342168604 -1.20053e-10 2.91179e-08 DIIS @DF-UHF iter 128: -6962.51924342162056 6.54836e-11 2.85494e-08 DIIS @DF-UHF iter 129: -6962.51924342142775 1.92813e-10 2.65528e-08 DIIS @DF-UHF iter 130: -6962.51924342158054 -1.52795e-10 2.52790e-08 DIIS @DF-UHF iter 131: -6962.51924342181701 -2.36469e-10 2.46630e-08 DIIS @DF-UHF iter 132: -6962.51924342189341 -7.63976e-11 2.44592e-08 DIIS @DF-UHF iter 133: -6962.51924342213169 -2.38288e-10 2.44922e-08 DIIS @DF-UHF iter 134: -6962.51924342212624 5.45697e-12 2.45238e-08 DIIS @DF-UHF iter 135: -6962.51924342224993 -1.23691e-10 2.44470e-08 DIIS @DF-UHF iter 136: -6962.51924342229177 -4.18368e-11 2.44126e-08 DIIS @DF-UHF iter 137: -6962.51924342228631 5.45697e-12 2.43077e-08 DIIS @DF-UHF iter 138: -6962.51924342232269 -3.63798e-11 2.41065e-08 DIIS @DF-UHF iter 139: -6962.51924342246457 -1.41881e-10 2.37950e-08 DIIS @DF-UHF iter 140: -6962.51924342261373 -1.49157e-10 2.35584e-08 DIIS @DF-UHF iter 141: -6962.51924342279563 -1.81899e-10 2.34312e-08 DIIS @DF-UHF iter 142: -6962.51924342294842 -1.52795e-10 2.33859e-08 DIIS @DF-UHF iter 143: -6962.51924342296297 -1.45519e-11 2.34070e-08 DIIS @DF-UHF iter 144: -6962.51924342298298 -2.00089e-11 2.32898e-08 DIIS @DF-UHF iter 145: -6962.51924342323400 -2.51021e-10 2.31794e-08 DIIS @DF-UHF iter 146: -6962.51924342359416 -3.60160e-10 2.29639e-08 DIIS @DF-UHF iter 147: -6962.51924342378152 -1.87356e-10 2.30878e-08 DIIS @DF-UHF iter 148: -6962.51924342377788 3.63798e-12 2.27333e-08 DIIS @DF-UHF iter 149: -6962.51924342386883 -9.09495e-11 2.28316e-08 DIIS @DF-UHF iter 150: -6962.51924342388338 -1.45519e-11 2.28550e-08 DIIS @DF-UHF iter 151: -6962.51924342374878 1.34605e-10 2.24229e-08 DIIS @DF-UHF iter 152: -6962.51924342369239 5.63887e-11 2.21153e-08 DIIS @DF-UHF iter 153: -6962.51924342375969 -6.73026e-11 2.18609e-08 DIIS @DF-UHF iter 154: -6962.51924342393431 -1.74623e-10 2.16691e-08 DIIS @DF-UHF iter 155: -6962.51924342423808 -3.03771e-10 2.16372e-08 DIIS @DF-UHF iter 156: -6962.51924342436541 -1.27329e-10 2.16647e-08 DIIS @DF-UHF iter 157: -6962.51924342429447 7.09406e-11 2.14874e-08 DIIS @DF-UHF iter 158: -6962.51924342444727 -1.52795e-10 2.10894e-08 DIIS @DF-UHF iter 159: -6962.51924342475104 -3.03771e-10 2.10090e-08 DIIS @DF-UHF iter 160: -6962.51924342476377 -1.27329e-11 2.10401e-08 DIIS @DF-UHF iter 161: -6962.51924342476195 1.81899e-12 2.09053e-08 DIIS @DF-UHF iter 162: -6962.51924342487655 -1.14596e-10 2.08925e-08 DIIS @DF-UHF iter 163: -6962.51924342487291 3.63798e-12 2.07871e-08 DIIS @DF-UHF iter 164: -6962.51924342501479 -1.41881e-10 2.03266e-08 DIIS @DF-UHF iter 165: -6962.51924342510029 -8.54925e-11 1.96235e-08 DIIS @DF-UHF iter 166: -6962.51924342543316 -3.32875e-10 1.89753e-08 DIIS @DF-UHF iter 167: -6962.51924342563143 -1.98270e-10 1.87755e-08 DIIS @DF-UHF iter 168: -6962.51924342589882 -2.67391e-10 1.87732e-08 DIIS @DF-UHF iter 169: -6962.51924342595885 -6.00267e-11 1.88009e-08 DIIS @DF-UHF iter 170: -6962.51924342585153 1.07320e-10 1.84477e-08 DIIS @DF-UHF iter 171: -6962.51924342589882 -4.72937e-11 1.79449e-08 DIIS @DF-UHF iter 172: -6962.51924342591337 -1.45519e-11 1.77887e-08 DIIS @DF-UHF iter 173: -6962.51924342595703 -4.36557e-11 1.78153e-08 DIIS @DF-UHF iter 174: -6962.51924342594975 7.27596e-12 1.78126e-08 DIIS @DF-UHF iter 175: -6962.51924342596249 -1.27329e-11 1.78076e-08 DIIS @DF-UHF iter 176: -6962.51924342597704 -1.45519e-11 1.78077e-08 DIIS @DF-UHF iter 177: -6962.51924342606435 -8.73115e-11 1.78587e-08 DIIS @DF-UHF iter 178: -6962.51924342595521 1.09139e-10 1.77902e-08 DIIS @DF-UHF iter 179: -6962.51924342599887 -4.36557e-11 1.76030e-08 DIIS @DF-UHF iter 180: -6962.51924342602797 -2.91038e-11 1.73871e-08 DIIS @DF-UHF iter 181: -6962.51924342617349 -1.45519e-10 1.71825e-08 DIIS @DF-UHF iter 182: -6962.51924342643906 -2.65572e-10 1.69141e-08 DIIS @DF-UHF iter 183: -6962.51924342677557 -3.36513e-10 1.65179e-08 DIIS @DF-UHF iter 184: -6962.51924342692291 -1.47338e-10 1.64139e-08 DIIS @DF-UHF iter 185: -6962.51924342692291 0.00000e+00 1.64704e-08 DIIS @DF-UHF iter 186: -6962.51924342695384 -3.09228e-11 1.63693e-08 DIIS @DF-UHF iter 187: -6962.51924342695202 1.81899e-12 1.64121e-08 DIIS @DF-UHF iter 188: -6962.51924342701932 -6.73026e-11 1.63325e-08 DIIS @DF-UHF iter 189: -6962.51924342705934 -4.00178e-11 1.61868e-08 DIIS @DF-UHF iter 190: -6962.51924342708298 -2.36469e-11 1.61856e-08 DIIS @DF-UHF iter 191: -6962.51924342707207 1.09139e-11 1.61716e-08 DIIS @DF-UHF iter 192: -6962.51924342709935 -2.72848e-11 1.61913e-08 DIIS @DF-UHF iter 193: -6962.51924342707935 2.00089e-11 1.61663e-08 DIIS @DF-UHF iter 194: -6962.51924342705206 2.72848e-11 1.61158e-08 DIIS @DF-UHF iter 195: -6962.51924342705752 -5.45697e-12 1.58377e-08 DIIS @DF-UHF iter 196: -6962.51924342714301 -8.54925e-11 1.56281e-08 DIIS @DF-UHF iter 197: -6962.51924342714119 1.81899e-12 1.56181e-08 DIIS @DF-UHF iter 198: -6962.51924342717211 -3.09228e-11 1.56052e-08 DIIS @DF-UHF iter 199: -6962.51924342715029 2.18279e-11 1.56411e-08 DIIS @DF-UHF iter 200: -6962.51924342715574 -5.45697e-12 1.56539e-08 DIIS @DF-UHF iter 201: -6962.51924342717939 -2.36469e-11 1.57227e-08 DIIS @DF-UHF iter 202: -6962.51924342709208 8.73115e-11 1.53864e-08 DIIS @DF-UHF iter 203: -6962.51924342700840 8.36735e-11 1.48953e-08 DIIS @DF-UHF iter 204: -6962.51924342722123 -2.12822e-10 1.42444e-08 DIIS @DF-UHF iter 205: -6962.51924342739767 -1.76442e-10 1.41299e-08 DIIS @DF-UHF iter 206: -6962.51924342749589 -9.82254e-11 1.42162e-08 DIIS @DF-UHF iter 207: -6962.51924342743769 5.82077e-11 1.41501e-08 DIIS @DF-UHF iter 208: -6962.51924342745588 -1.81899e-11 1.41680e-08 DIIS @DF-UHF iter 209: -6962.51924342743951 1.63709e-11 1.41885e-08 DIIS @DF-UHF iter 210: -6962.51924342745406 -1.45519e-11 1.41636e-08 DIIS @DF-UHF iter 211: -6962.51924342740858 4.54747e-11 1.41793e-08 DIIS @DF-UHF iter 212: -6962.51924342745951 -5.09317e-11 1.42250e-08 DIIS @DF-UHF iter 213: -6962.51924342743951 2.00089e-11 1.41604e-08 DIIS @DF-UHF iter 214: -6962.51924342747043 -3.09228e-11 1.38030e-08 DIIS @DF-UHF iter 215: -6962.51924342790699 -4.36557e-10 1.26596e-08 DIIS @DF-UHF iter 216: -6962.51924342824714 -3.40151e-10 1.20265e-08 DIIS @DF-UHF iter 217: -6962.51924342855636 -3.09228e-10 1.19270e-08 DIIS @DF-UHF iter 218: -6962.51924342851635 4.00178e-11 1.19066e-08 DIIS @DF-UHF iter 219: -6962.51924342852908 -1.27329e-11 1.19240e-08 DIIS @DF-UHF iter 220: -6962.51924342851453 1.45519e-11 1.19337e-08 DIIS @DF-UHF iter 221: -6962.51924342852544 -1.09139e-11 1.18821e-08 DIIS @DF-UHF iter 222: -6962.51924342853636 -1.09139e-11 1.18167e-08 DIIS @DF-UHF iter 223: -6962.51924342860184 -6.54836e-11 1.16412e-08 DIIS @DF-UHF iter 224: -6962.51924342863640 -3.45608e-11 1.12030e-08 DIIS @DF-UHF iter 225: -6962.51924342868551 -4.91127e-11 1.11739e-08 DIIS @DF-UHF iter 226: -6962.51924342866550 2.00089e-11 1.11963e-08 DIIS @DF-UHF iter 227: -6962.51924342870916 -4.36557e-11 1.11270e-08 DIIS @DF-UHF iter 228: -6962.51924342873826 -2.91038e-11 1.10782e-08 DIIS @DF-UHF iter 229: -6962.51924342878920 -5.09317e-11 1.11462e-08 DIIS @DF-UHF iter 230: -6962.51924342877828 1.09139e-11 1.11162e-08 DIIS @DF-UHF iter 231: -6962.51924342881648 -3.81988e-11 1.12291e-08 DIIS @DF-UHF iter 232: -6962.51924342875827 5.82077e-11 1.09991e-08 DIIS @DF-UHF iter 233: -6962.51924342872917 2.91038e-11 1.10588e-08 DIIS @DF-UHF iter 234: -6962.51924342870734 2.18279e-11 1.10800e-08 DIIS @DF-UHF iter 235: -6962.51924342875827 -5.09317e-11 1.09926e-08 DIIS @DF-UHF iter 236: -6962.51924342871098 4.72937e-11 1.09309e-08 DIIS @DF-UHF iter 237: -6962.51924342873281 -2.18279e-11 1.10084e-08 DIIS @DF-UHF iter 238: -6962.51924342866369 6.91216e-11 1.09101e-08 DIIS @DF-UHF iter 239: -6962.51924342862549 3.81988e-11 1.08838e-08 DIIS @DF-UHF iter 240: -6962.51924342853818 8.73115e-11 1.06240e-08 DIIS @DF-UHF iter 241: -6962.51924342856000 -2.18279e-11 1.06331e-08 DIIS @DF-UHF iter 242: -6962.51924342858729 -2.72848e-11 1.06494e-08 DIIS @DF-UHF iter 243: -6962.51924342852180 6.54836e-11 1.05562e-08 DIIS @DF-UHF iter 244: -6962.51924342851453 7.27596e-12 1.04893e-08 DIIS @DF-UHF iter 245: -6962.51924342854545 -3.09228e-11 1.03780e-08 DIIS @DF-UHF iter 246: -6962.51924342860184 -5.63887e-11 1.01626e-08 DIIS @DF-UHF iter 247: -6962.51924342860912 -7.27596e-12 1.00079e-08 DIIS @DF-UHF iter 248: -6962.51924342858001 2.91038e-11 1.00221e-08 DIIS @DF-UHF iter 249: -6962.51924342863276 -5.27507e-11 1.00436e-08 DIIS @DF-UHF iter 250: -6962.51924342867824 -4.54747e-11 1.00837e-08 DIIS @DF-UHF iter 251: -6962.51924342860184 7.63976e-11 9.87202e-09 DIIS DF guess converged. ==> DirectJK: Integral-Direct J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Integrals threads: 8 Schwarz Cutoff: 1E-12 @UHF iter 252: -6926.92791415428292 -6.92693e+03 2.29521e-03 DIIS @UHF iter 253: -6926.94717856449279 -1.92644e-02 2.34320e-04 DIIS @UHF iter 254: -6926.94957039560722 -2.39183e-03 1.06917e-04 DIIS @UHF iter 255: -6926.95099101951382 -1.42062e-03 7.61955e-05 DIIS @UHF iter 256: -6926.95222857398585 -1.23755e-03 5.69031e-05 DIIS @UHF iter 257: -6926.95352126516445 -1.29269e-03 4.83544e-05 DIIS @UHF iter 258: -6926.95587101638739 -2.34975e-03 3.57113e-05 DIIS @UHF iter 259: -6926.95805369157824 -2.18268e-03 2.33570e-05 DIIS @UHF iter 260: -6926.95854398377560 -4.90292e-04 1.53331e-05 DIIS @UHF iter 261: -6926.95878107624776 -2.37092e-04 7.40886e-06 DIIS @UHF iter 262: -6926.95880919455703 -2.81183e-05 6.47046e-06 DIIS @UHF iter 263: -6926.95882128314770 -1.20886e-05 3.31709e-06 DIIS @UHF iter 264: -6926.95882604559301 -4.76245e-06 4.12448e-06 DIIS @UHF iter 265: -6926.95882333794543 2.70765e-06 5.06899e-06 DIIS @UHF iter 266: -6926.95882313133370 2.06612e-07 2.15783e-06 DIIS @UHF iter 267: -6926.95882329097549 -1.59642e-07 1.72035e-06 DIIS @UHF iter 268: -6926.95882340715798 -1.16182e-07 1.33347e-06 DIIS @UHF iter 269: -6926.95882355451067 -1.47353e-07 2.28726e-07 DIIS @UHF iter 270: -6926.95882357271330 -1.82026e-08 1.77006e-07 DIIS @UHF iter 271: -6926.95882359141979 -1.87065e-08 1.19869e-07 DIIS @UHF iter 272: -6926.95882359899406 -7.57427e-09 1.03719e-07 DIIS @UHF iter 273: -6926.95882360478208 -5.78802e-09 1.01532e-07 DIIS @UHF iter 274: -6926.95882360530231 -5.20231e-10 1.02419e-07 DIIS @UHF iter 275: -6926.95882360241558 2.88674e-09 9.12836e-08 DIIS @UHF iter 276: -6926.95882359846109 3.95448e-09 6.94511e-08 DIIS @UHF iter 277: -6926.95882359801908 4.42014e-10 5.91922e-08 DIIS @UHF iter 278: -6926.95882359949610 -1.47702e-09 5.39915e-08 DIIS @UHF iter 279: -6926.95882360076030 -1.26420e-09 5.81528e-08 DIIS @UHF iter 280: -6926.95882360041287 3.47427e-10 5.46771e-08 DIIS @UHF iter 281: -6926.95882360061842 -2.05546e-10 3.68818e-08 DIIS @UHF iter 282: -6926.95882360113319 -5.14774e-10 2.99777e-08 DIIS @UHF iter 283: -6926.95882360172254 -5.89353e-10 2.68281e-08 DIIS @UHF iter 284: -6926.95882360199175 -2.69210e-10 2.73863e-08 DIIS @UHF iter 285: -6926.95882360180622 1.85537e-10 2.68096e-08 DIIS @UHF iter 286: -6926.95882360152609 2.80124e-10 2.53892e-08 DIIS @UHF iter 287: -6926.95882360136966 1.56433e-10 2.42679e-08 DIIS @UHF iter 288: -6926.95882360150426 -1.34605e-10 2.35971e-08 DIIS @UHF iter 289: -6926.95882360180985 -3.05590e-10 2.32524e-08 DIIS @UHF iter 290: -6926.95882360182804 -1.81899e-11 2.33339e-08 DIIS @UHF iter 291: -6926.95882360179166 3.63798e-11 2.34008e-08 DIIS @UHF iter 292: -6926.95882360177711 1.45519e-11 2.34683e-08 DIIS @UHF iter 293: -6926.95882360178439 -7.27596e-12 2.34397e-08 DIIS @UHF iter 294: -6926.95882360181895 -3.45608e-11 2.33739e-08 DIIS @UHF iter 295: -6926.95882360191172 -9.27685e-11 2.33220e-08 DIIS @UHF iter 296: -6926.95882360196629 -5.45697e-11 2.34341e-08 DIIS @UHF iter 297: -6926.95882360177711 1.89175e-10 2.31745e-08 DIIS @UHF iter 298: -6926.95882360174073 3.63798e-11 2.30022e-08 DIIS @UHF iter 299: -6926.95882360188625 -1.45519e-10 2.30386e-08 DIIS @UHF iter 300: -6926.95882360191536 -2.91038e-11 2.30667e-08 DIIS @UHF iter 301: -6926.95882360192263 -7.27596e-12 2.30594e-08 DIIS @UHF iter 302: -6926.95882360187352 4.91127e-11 2.30339e-08 DIIS @UHF iter 303: -6926.95882360181531 5.82077e-11 2.31196e-08 DIIS @UHF iter 304: -6926.95882360178439 3.09228e-11 2.22700e-08 DIIS @UHF iter 305: -6926.95882360167343 1.10958e-10 2.15135e-08 DIIS @UHF iter 306: -6926.95882360170617 -3.27418e-11 2.05660e-08 DIIS @UHF iter 307: -6926.95882360165888 4.72937e-11 2.14066e-08 DIIS @UHF iter 308: -6926.95882360157884 8.00355e-11 2.07256e-08 DIIS @UHF iter 309: -6926.95882360147880 1.00044e-10 1.94684e-08 DIIS @UHF iter 310: -6926.95882360149517 -1.63709e-11 1.91524e-08 DIIS @UHF iter 311: -6926.95882360158794 -9.27685e-11 1.88623e-08 DIIS @UHF iter 312: -6926.95882360160067 -1.27329e-11 1.88823e-08 DIIS @UHF iter 313: -6926.95882360163887 -3.81988e-11 1.87719e-08 DIIS @UHF iter 314: -6926.95882360166252 -2.36469e-11 1.87311e-08 DIIS @UHF iter 315: -6926.95882360161158 5.09317e-11 1.87147e-08 DIIS @UHF iter 316: -6926.95882360152427 8.73115e-11 1.89100e-08 DIIS @UHF iter 317: -6926.95882360152609 -1.81899e-12 1.87495e-08 DIIS @UHF iter 318: -6926.95882360170799 -1.81899e-10 2.00211e-08 DIIS @UHF iter 319: -6926.95882360158612 1.21872e-10 1.73353e-08 DIIS @UHF iter 320: -6926.95882360149153 9.45874e-11 1.65219e-08 DIIS @UHF iter 321: -6926.95882360154428 -5.27507e-11 1.28895e-08 DIIS @UHF iter 322: -6926.95882360172982 -1.85537e-10 1.17311e-08 DIIS @UHF iter 323: -6926.95882360184260 -1.12777e-10 1.10885e-08 DIIS @UHF iter 324: -6926.95882360191536 -7.27596e-11 1.09133e-08 DIIS @UHF iter 325: -6926.95882360192809 -1.27329e-11 1.09893e-08 DIIS @UHF iter 326: -6926.95882360195719 -2.91038e-11 1.09203e-08 DIIS @UHF iter 327: -6926.95882360194264 1.45519e-11 1.09692e-08 DIIS @UHF iter 328: -6926.95882360192445 1.81899e-11 1.06433e-08 DIIS @UHF iter 329: -6926.95882360195174 -2.72848e-11 9.92258e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== @Spin Contamination Metric: 5.236842071E-09 @S^2 Expected: 0.000000000E+00 @S^2 Observed: 5.236842071E-09 @S Expected: 0.000000000E+00 @S Observed: 0.000000000E+00 Orbital Energies [Eh] --------------------- Alpha Occupied: 1A -864.005570 2A -125.292646 3A -117.882777 4A -117.881104 5A -117.878911 6A -79.035085 7A -79.035047 8A -23.060938 9A -20.127536 10A -20.127202 11A -20.112386 12A -12.711780 13A -12.703809 14A -12.699178 15A -12.696328 16A -12.691363 17A -11.033687 18A -11.033672 19A -11.033257 20A -11.033228 21A -11.032988 22A -11.032974 23A -11.032222 24A -11.032201 25A -11.031585 26A -11.031574 27A -11.031254 28A -11.031247 29A -11.030783 30A -11.030752 31A -11.030726 32A -11.030692 33A -11.030296 34A -11.030210 35A -11.030038 36A -11.029957 37A -11.029914 38A -11.029904 39A -11.029514 40A -11.029508 41A -11.029271 42A -11.029256 43A -11.029173 44A -11.029079 45A -11.028601 46A -11.028570 47A -11.019242 48A -11.019129 49A -11.017056 50A -11.017037 51A -11.014468 52A -11.014460 53A -7.330622 54A -7.330251 55A -5.156467 56A -5.156214 57A -5.156069 58A -5.155729 59A -5.155268 60A -5.154839 61A -3.340625 62A -2.240321 63A -2.218148 64A -2.210428 65A -1.107495 66A -1.105909 67A -1.097392 68A -1.097001 69A -1.096088 70A -1.095080 71A -0.995656 72A -0.993778 73A -0.963353 74A -0.962865 75A -0.961697 76A -0.961448 77A -0.959420 78A -0.959157 79A -0.956211 80A -0.954780 81A -0.954371 82A -0.953996 83A -0.836084 84A -0.833809 85A -0.779445 86A -0.778783 87A -0.777575 88A -0.776507 89A -0.769848 90A -0.769484 91A -0.762763 92A -0.762192 93A -0.759318 94A -0.758792 95A -0.714433 96A -0.712845 97A -0.659365 98A -0.657897 99A -0.657666 100A -0.657608 101A -0.638684 102A -0.636208 103A -0.585646 104A -0.583427 105A -0.582186 106A -0.581760 107A -0.573572 108A -0.571327 109A -0.567330 110A -0.566440 111A -0.565626 112A -0.565356 113A -0.560269 114A -0.559935 115A -0.539582 116A -0.538790 117A -0.538357 118A -0.535544 119A -0.534615 120A -0.533466 121A -0.518297 122A -0.516458 123A -0.506979 124A -0.506807 125A -0.477629 126A -0.476566 127A -0.467114 128A -0.466355 129A -0.463132 130A -0.462605 131A -0.458006 132A -0.454861 133A -0.439091 134A -0.438596 135A -0.437833 136A -0.434014 137A -0.433307 138A -0.433232 139A -0.404238 140A -0.400612 141A -0.395235 142A -0.394296 143A -0.369280 144A -0.340223 145A -0.297583 146A -0.291630 147A -0.289020 148A -0.285938 149A -0.284664 150A -0.283548 151A -0.283364 152A -0.281229 153A -0.276022 154A -0.275467 155A -0.268807 156A -0.256754 157A -0.166894 158A -0.134800 159A -0.127788 160A -0.083439 161A -0.041822 Alpha Virtual: 162A 0.234736 163A 0.243504 164A 0.249729 165A 0.255385 166A 0.257245 167A 0.262373 168A 0.265407 169A 0.265944 170A 0.268711 171A 0.268769 172A 0.272622 173A 0.275069 174A 0.312599 175A 0.328518 176A 0.420727 177A 0.441185 178A 0.446231 179A 0.460408 180A 0.464192 181A 0.473103 182A 0.500475 183A 0.501745 184A 0.501851 185A 0.525663 186A 0.530592 187A 0.542728 188A 0.588213 189A 0.593854 190A 0.601586 191A 0.605236 192A 0.606914 193A 0.608687 194A 0.626874 195A 0.630616 196A 0.643916 197A 0.648132 198A 0.654212 199A 0.656546 200A 0.660083 201A 0.667285 202A 0.688298 203A 0.702933 204A 0.706340 205A 0.706597 206A 0.710887 207A 0.726533 208A 0.735312 209A 0.736139 210A 0.736713 211A 0.737250 212A 0.737570 213A 0.738361 214A 0.744433 215A 0.745992 216A 0.749473 217A 0.752451 218A 0.754060 219A 0.755950 220A 0.849478 221A 0.849662 222A 0.851641 223A 0.851944 224A 0.860607 225A 0.861064 226A 0.881027 227A 0.882990 228A 0.886964 229A 0.887970 230A 0.888377 231A 0.896639 232A 0.900329 233A 0.902117 234A 0.905410 235A 0.907722 236A 0.909129 237A 0.909472 238A 0.910182 239A 0.911977 240A 0.913303 241A 0.914425 242A 0.915128 243A 0.916435 244A 1.093807 245A 1.093907 246A 1.099240 247A 1.100403 248A 1.100573 249A 1.101616 250A 1.148451 251A 1.149923 252A 1.150387 253A 1.150464 254A 1.152849 255A 1.154640 Beta Occupied: 1A -864.005570 2A -125.292646 3A -117.882777 4A -117.881104 5A -117.878911 6A -79.035085 7A -79.035047 8A -23.060938 9A -20.127536 10A -20.127202 11A -20.112386 12A -12.711780 13A -12.703809 14A -12.699178 15A -12.696329 16A -12.691363 17A -11.033687 18A -11.033672 19A -11.033257 20A -11.033228 21A -11.032988 22A -11.032974 23A -11.032222 24A -11.032201 25A -11.031585 26A -11.031574 27A -11.031254 28A -11.031247 29A -11.030783 30A -11.030752 31A -11.030727 32A -11.030692 33A -11.030296 34A -11.030210 35A -11.030038 36A -11.029957 37A -11.029914 38A -11.029903 39A -11.029514 40A -11.029508 41A -11.029271 42A -11.029256 43A -11.029173 44A -11.029079 45A -11.028601 46A -11.028570 47A -11.019242 48A -11.019129 49A -11.017056 50A -11.017037 51A -11.014468 52A -11.014460 53A -7.330622 54A -7.330251 55A -5.156467 56A -5.156214 57A -5.156069 58A -5.155729 59A -5.155268 60A -5.154839 61A -3.340625 62A -2.240322 63A -2.218148 64A -2.210427 65A -1.107495 66A -1.105909 67A -1.097392 68A -1.097001 69A -1.096088 70A -1.095080 71A -0.995656 72A -0.993778 73A -0.963353 74A -0.962865 75A -0.961697 76A -0.961448 77A -0.959420 78A -0.959157 79A -0.956211 80A -0.954780 81A -0.954371 82A -0.953996 83A -0.836084 84A -0.833809 85A -0.779445 86A -0.778783 87A -0.777575 88A -0.776507 89A -0.769848 90A -0.769484 91A -0.762763 92A -0.762192 93A -0.759318 94A -0.758792 95A -0.714433 96A -0.712845 97A -0.659365 98A -0.657897 99A -0.657667 100A -0.657608 101A -0.638684 102A -0.636208 103A -0.585646 104A -0.583427 105A -0.582186 106A -0.581760 107A -0.573572 108A -0.571327 109A -0.567330 110A -0.566440 111A -0.565626 112A -0.565356 113A -0.560269 114A -0.559935 115A -0.539582 116A -0.538790 117A -0.538357 118A -0.535544 119A -0.534615 120A -0.533466 121A -0.518297 122A -0.516458 123A -0.506979 124A -0.506807 125A -0.477629 126A -0.476566 127A -0.467114 128A -0.466355 129A -0.463132 130A -0.462606 131A -0.458006 132A -0.454861 133A -0.439091 134A -0.438596 135A -0.437833 136A -0.434014 137A -0.433307 138A -0.433232 139A -0.404238 140A -0.400612 141A -0.395235 142A -0.394296 143A -0.369280 144A -0.340223 145A -0.297583 146A -0.291630 147A -0.289020 148A -0.285938 149A -0.284664 150A -0.283548 151A -0.283364 152A -0.281229 153A -0.276022 154A -0.275467 155A -0.268807 156A -0.256753 157A -0.166894 158A -0.134800 159A -0.127788 160A -0.083437 161A -0.041822 Beta Virtual: 162A 0.234736 163A 0.243504 164A 0.249729 165A 0.255385 166A 0.257245 167A 0.262373 168A 0.265407 169A 0.265944 170A 0.268711 171A 0.268769 172A 0.272621 173A 0.275069 174A 0.312599 175A 0.328518 176A 0.420726 177A 0.441185 178A 0.446231 179A 0.460408 180A 0.464192 181A 0.473103 182A 0.500475 183A 0.501745 184A 0.501851 185A 0.525663 186A 0.530592 187A 0.542728 188A 0.588213 189A 0.593854 190A 0.601586 191A 0.605236 192A 0.606914 193A 0.608687 194A 0.626874 195A 0.630616 196A 0.643916 197A 0.648132 198A 0.654212 199A 0.656546 200A 0.660083 201A 0.667285 202A 0.688299 203A 0.702933 204A 0.706340 205A 0.706597 206A 0.710887 207A 0.726533 208A 0.735312 209A 0.736139 210A 0.736713 211A 0.737250 212A 0.737570 213A 0.738361 214A 0.744433 215A 0.745992 216A 0.749473 217A 0.752451 218A 0.754060 219A 0.755950 220A 0.849478 221A 0.849662 222A 0.851641 223A 0.851944 224A 0.860607 225A 0.861064 226A 0.881027 227A 0.882990 228A 0.886964 229A 0.887970 230A 0.888377 231A 0.896639 232A 0.900329 233A 0.902117 234A 0.905410 235A 0.907722 236A 0.909129 237A 0.909472 238A 0.910182 239A 0.911977 240A 0.913303 241A 0.914425 242A 0.915128 243A 0.916435 244A 1.093807 245A 1.093907 246A 1.099240 247A 1.100404 248A 1.100573 249A 1.101616 250A 1.148451 251A 1.149923 252A 1.150387 253A 1.150464 254A 1.152849 255A 1.154640 Final Occupation by Irrep: A DOCC [ 161 ] SOCC [ 0 ] @UHF Final Energy: -6926.95882360195174 => Energetics <= Nuclear Repulsion Energy = 6000.3609167283539136 One-Electron Energy = -21538.3276199628708127 Two-Electron Energy = 8611.0078796325651638 Total Energy = -6926.9588236019517353 UHF NO Occupations: HONO-2 : 159 A 2.0000000 HONO-1 : 160 A 2.0000000 HONO-0 : 161 A 2.0000000 LUNO+0 : 162 A 0.0000000 LUNO+1 : 163 A 0.0000000 LUNO+2 : 164 A 0.0000000 LUNO+3 : 165 A 0.0000000 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: 6.9764 Y: -14.1746 Z: 21.9417 Electronic Dipole Moment: [e a0] X: -6.7050 Y: 13.6218 Z: -21.0887 Dipole Moment: [e a0] X: 0.2714 Y: -0.5527 Z: 0.8530 Total: 1.0520 Dipole Moment: [D] X: 0.6899 Y: -1.4049 Z: 2.1680 Total: 2.6739 *** tstop() called on ubuntu-thore at Sat Nov 2 09:50:26 2019 Module time: user time = 18766.17 seconds = 312.77 minutes system time = 278.18 seconds = 4.64 minutes total time = 13371 seconds = 222.85 minutes Total time: user time = 101697.02 seconds = 1694.95 minutes system time = 950.98 seconds = 15.85 minutes total time = 73100 seconds = 1218.33 minutes *** tstart() called on ubuntu-thore *** at Sat Nov 2 09:50:26 2019 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- PD -0.288731388893 0.586987970365 -0.909684151012 105.903480400000 P 1.487894318937 1.567022025003 0.008077225266 30.973761998420 C 0.929750309428 1.781940956462 1.742718959262 12.000000000000 C 0.359079572120 2.987584706562 2.139784812592 12.000000000000 C -0.328172594335 3.092396662115 3.341541178139 12.000000000000 C -0.462436774630 1.987241971421 4.161589098323 12.000000000000 C 0.108079285895 0.780407826004 3.781954485070 12.000000000000 C 0.797130978481 0.681117446528 2.588767586641 12.000000000000 C 2.442904392709 3.098940644099 -0.345075069064 12.000000000000 C 3.293960700401 3.693323087128 0.585157044435 12.000000000000 C 4.020377843004 4.824198759742 0.259538953087 12.000000000000 C 3.911681394765 5.381362855205 -1.007732158966 12.000000000000 C 3.070810718634 4.801618167951 -1.940963478501 12.000000000000 C 2.340813910798 3.667714845259 -1.607678884420 12.000000000000 C 2.817020155449 0.299254037678 0.050753129337 12.000000000000 C 2.907195639388 -0.543882600721 -1.057709183154 12.000000000000 C 3.766963449815 -1.630277305911 -1.065492250633 12.000000000000 C 4.566128661466 -1.878077265979 0.037181581779 12.000000000000 C 4.519240065890 -1.027383982576 1.130848530168 12.000000000000 C 3.650248274667 0.052047584167 1.135913354997 12.000000000000 P -1.711489731847 -1.114261588157 -0.705081128534 30.973761998420 C -0.557965370655 -2.535552108924 -0.576433190716 12.000000000000 C -0.226649098813 -3.261301068967 -1.716894159292 12.000000000000 C 0.843633642376 -4.145670665082 -1.716331771372 12.000000000000 C 1.605396738417 -4.310767150339 -0.574085210209 12.000000000000 C 1.281908894425 -3.599265809786 0.572758797055 12.000000000000 C 0.212268732834 -2.724882110819 0.570839666258 12.000000000000 C -2.500171208449 -0.942642206188 0.945564409718 12.000000000000 C -2.816292338447 0.354829569791 1.351097614791 12.000000000000 C -3.268576840703 0.615740494648 2.634381133626 12.000000000000 C -3.427771621318 -0.428309261621 3.529200097245 12.000000000000 C -3.156981447430 -1.728277052043 3.130837261070 12.000000000000 C -2.696211131671 -1.981352523790 1.848577105784 12.000000000000 C -3.102959294537 -1.761342372531 -1.719538095942 12.000000000000 C -3.613005897521 -3.050190161923 -1.572328867593 12.000000000000 C -4.685393019018 -3.478889056912 -2.333224623347 12.000000000000 C -5.271736322452 -2.622489065046 -3.255826961562 12.000000000000 C -4.775651889801 -1.340480425481 -3.412241826872 12.000000000000 C -3.696108237533 -0.915950923800 -2.647789791060 12.000000000000 H 0.430376008624 3.856645934036 1.497962530103 1.007825032230 H -0.768169125048 4.038818855462 3.628669976340 1.007825032230 H -1.006920199296 2.061909433890 5.094055445553 1.007825032230 H 0.009849084528 -0.087259147007 4.421560907325 1.007825032230 H 1.219390021416 -0.271519095531 2.300741980023 1.007825032230 H 3.390811816328 3.274242215313 1.578984801806 1.007825032230 H 4.675754699804 5.274223290039 0.994042117232 1.007825032230 H 4.482088878013 6.265712510005 -1.261180082551 1.007825032230 H 2.977701666464 5.229992353939 -2.930582861702 1.007825032230 H 1.679266965880 3.223220553114 -2.342393642225 1.007825032230 H 2.280570964562 -0.354998182828 -1.920534837031 1.007825032230 H 3.812632303466 -2.279826322915 -1.929924225858 1.007825032230 H 5.237421987254 -2.727724939570 0.041816326861 1.007825032230 H 5.155183347406 -1.209335240957 1.987534589001 1.007825032230 H 3.619165158016 0.694545250479 2.007054321609 1.007825032230 H -0.794827130859 -3.125108495880 -2.628509273159 1.007825032230 H 1.086502319318 -4.696638372354 -2.616000435929 1.007825032230 H 2.447281124917 -4.991124370081 -0.572795497805 1.007825032230 H 1.871893125112 -3.727060791755 1.471247046240 1.007825032230 H -0.013885129369 -2.165652794801 1.468101946382 1.007825032230 H -2.688836480381 1.174580196280 0.654929299936 1.007825032230 H -3.496086635785 1.630670502940 2.933476383123 1.007825032230 H -3.775837535576 -0.232928926563 4.535782098956 1.007825032230 H -3.296374323273 -2.548352658160 3.823276843051 1.007825032230 H -2.476577851427 -3.002802724655 1.563797109955 1.007825032230 H -3.168074907042 -3.733071865185 -0.859215318082 1.007825032230 H -5.068468264850 -4.483417102585 -2.207443680538 1.007825032230 H -6.111889357872 -2.959385973436 -3.849418042163 1.007825032230 H -5.224472354835 -0.666372508207 -4.130435716877 1.007825032230 H -3.309197805027 0.087889896942 -2.781004468353 1.007825032230 Nuclear repulsion = 6000.360916728353914 ==> Basis Set <== Basis Set: STO-3G Blend: STO-3G Number of shells: 159 Number of basis function: 255 Number of Cartesian functions: 257 Spherical Harmonics?: true Max angular momentum: 2 ==> DirectJKGrad: Integral-Direct SCF Gradients <== Gradient: 1 J tasked: Yes K tasked: Yes wK tasked: No Integrals threads: 8 Schwarz Cutoff: 0E+00 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.004763293822 -0.009326970734 0.014354468805 2 0.011122276666 0.017612753387 -0.002096309141 3 0.002318518314 -0.002871605394 -0.000506597755 4 -0.000199451848 -0.000030322250 -0.000045979426 5 -0.001956657881 -0.000728108704 0.000612513674 6 -0.001067926779 -0.000323116621 -0.001987998505 7 -0.002075502486 -0.000672042644 -0.003502674044 8 -0.000639430744 -0.000347393493 0.000640598607 9 0.001272305002 -0.001348964295 0.002043763910 10 0.001262932142 0.002322011712 -0.000445256983 11 -0.000588272360 -0.001174782755 0.000791432276 12 -0.000399233971 -0.000053320106 -0.000831550935 13 0.000813635954 0.000794479809 0.000046227311 14 -0.000416504594 -0.000884224028 0.000255156472 15 0.001242266058 0.003209131722 0.001613857068 16 -0.001733245010 -0.000037272331 -0.000294826915 17 -0.001304977384 -0.003372875863 0.000560916869 18 -0.004433468383 0.000889200090 -0.001889309115 19 -0.000416043514 0.000767200916 0.001288986821 20 0.000669674508 -0.002831510411 -0.001213058099 21 -0.015404153380 -0.009092238004 -0.010854752972 22 -0.001395673092 0.001072429821 0.003191680900 23 0.000128210390 0.000126929181 -0.000066565413 24 0.002136721538 0.000318001674 -0.000085309924 25 0.000193336961 0.002121434859 -0.000737981147 26 0.000547537332 0.003785149866 -0.001362507211 27 0.000902800160 -0.000172746877 0.000244275673 28 -0.001368403790 -0.003171945548 -0.001616293661 29 0.001375399584 0.000780197066 -0.000796998895 30 0.002271107443 0.001341130041 0.002522494220 31 0.002792814103 0.002452351405 -0.003188980617 32 0.000691955799 -0.001347709356 -0.000378953597 33 -0.000253199010 0.002122668646 0.002247484342 34 0.000012843657 -0.001544350346 0.002296878773 35 -0.001821921476 -0.000944946479 -0.001539090391 36 0.001098983674 -0.000058623322 0.000973707924 37 0.000037076692 0.000888300883 -0.000389231196 38 -0.000976174253 -0.000679415803 -0.000372220822 39 0.000798457501 0.000369415352 0.000694430718 40 0.000223598132 -0.000163078937 0.000239562178 41 0.000049956330 -0.000279956285 0.000180607660 42 0.000075173559 0.000028731773 0.000003839316 43 -0.000092122208 0.000345841864 0.000099139273 44 0.000510428747 0.000464579647 -0.000046059098 45 -0.000084853930 0.000106528118 -0.000165449794 46 -0.000080041105 -0.000054161511 -0.000225374017 47 -0.000087631006 -0.000250063470 0.000188536210 48 -0.000035396876 -0.000159239750 0.000219256173 49 0.000254671258 0.000314687318 0.000099612953 50 0.000262605148 0.000562302763 -0.000169831820 51 0.000140876635 -0.000075839744 0.000078902887 52 0.000042037691 0.000011418531 -0.000092855688 53 -0.000076614990 0.000103298193 -0.000163169543 54 0.000278835291 0.000230479146 -0.000004518800 55 -0.000058480198 -0.000208067833 0.000246759010 56 0.000117984145 -0.000080692062 0.000236539095 57 -0.000038747472 -0.000070099277 -0.000011118215 58 0.000031302034 -0.000198924499 -0.000247823102 59 -0.000584016888 -0.000279825594 -0.000116600783 60 -0.000457239494 -0.000150139274 -0.000428023274 61 -0.000068697297 -0.000046472509 0.000142301357 62 -0.000075215956 0.000059493688 -0.000029154627 63 -0.000023357811 0.000107472112 -0.000188856827 64 -0.000310812309 -0.000206146997 -0.000077212565 65 -0.000024408462 0.000056317762 -0.000157312400 66 -0.000005120502 0.000186948323 -0.000029296022 67 0.000214421365 -0.000037702613 0.000239581571 68 0.000166878090 -0.000036144402 0.000161766999 69 -0.000267920514 -0.000239845312 -0.000160175315 *** tstop() called on ubuntu-thore at Sat Nov 2 10:30:43 2019 Module time: user time = 3381.48 seconds = 56.36 minutes system time = 0.23 seconds = 0.00 minutes total time = 2417 seconds = 40.28 minutes Total time: user time = 105078.50 seconds = 1751.31 minutes system time = 951.21 seconds = 15.85 minutes total time = 75517 seconds = 1258.62 minutes ----------------------------------------- OPTKING 2.0: for geometry optimizations - R.A. King, Bethel University ----------------------------------------- Previous internal coordinate definitions found. ---Fragment 1 Geometry and Gradient--- PD -0.5456232488 1.1092465029 -1.7190539061 P 2.8117127664 2.9612424598 0.0152637436 C 1.7569734499 3.3673803794 3.2932615466 C 0.6785620486 5.6457168720 4.0436072632 C -0.6201563252 5.8437827627 6.3145976636 C -0.8738788544 3.7553430710 7.8642636425 C 0.2042402502 1.4747570573 7.1468581957 C 1.5063592354 1.2871254332 4.8920617412 C 4.6164202529 5.8561490964 -0.6520973733 C 6.2246835918 6.9793691275 1.1057865544 C 7.5974130441 9.1164144307 0.4904575402 C 7.3920065262 10.1693019781 -1.9043377883 C 5.8029912413 9.0737432965 -3.6678893939 C 4.4234972021 6.9309765638 -3.0380727892 C 5.3233965837 0.5655081731 0.0959095145 C 5.4938035516 -1.0277891598 -1.9987806765 C 7.1185292448 -3.0807776167 -2.0134885425 C 8.6287326238 -3.5490516751 0.0702630065 C 8.5401260197 -1.9414743527 2.1369940114 C 6.8979695290 0.0983556796 2.1465651432 P -3.2342468597 -2.1056492337 -1.3324102292 C -1.0544017380 -4.7914990627 -1.0893008601 C -0.4283047233 -6.1629658330 -3.2444597475 C 1.5942365343 -7.8341821633 -3.2433969883 C 3.0337601583 -8.1461693048 -1.0848638200 C 2.4224567283 -6.8016266332 1.0823572624 C 0.4011297701 -5.1492809136 1.0787306308 C -4.7246388507 -1.7813356040 1.7868577683 C -5.3220212089 0.6705307081 2.5532044607 C -6.1767150489 1.1635808992 4.9782588526 C -6.4775495849 -0.8093872015 6.6692216257 C -5.9658303188 -3.2659702973 5.9164249668 C -5.0951006153 -3.7442136279 3.4933044517 C -5.8637432451 -3.3284546972 -3.2494560636 C -6.8275916360 -5.7640240366 -2.9712709389 C -8.8541095961 -6.5741475384 -4.4091555273 C -9.9621378551 -4.9557860999 -6.1526212692 C -9.0246741422 -2.5331408807 -6.4482025266 C -6.9846322990 -1.7308963903 -5.0035975429 H 0.8132927873 7.2880045782 2.8307389281 H -1.4516292644 7.6322615072 6.8571924550 H -1.9028034069 3.8964441256 9.6263696600 H 0.0186120723 -0.1648958898 8.3555391619 H 2.3043131806 -0.5130967284 4.3477722276 H 6.4077056758 6.1874210554 2.9838488317 H 8.8358958125 9.9668375427 1.8784673587 H 8.4699204494 11.8404806248 -2.3832849509 H 5.6270406329 9.8832531872 -5.5379989966 H 3.1733546570 6.0910040873 -4.4264824618 H 4.3096545327 -0.6708493406 -3.6292848564 H 7.2048308706 -4.3082473639 -3.6470282298 H 9.8972931594 -5.1546530814 0.0790214053 H 9.7418846531 -2.2853123993 3.7558960381 H 6.8392309514 1.3125003051 3.7927829868 H -1.5020055944 -5.9055991696 -4.9671626445 H 2.0531918182 -8.8753602341 -4.9435243680 H 4.6246910781 -9.4318581176 -1.0824266167 H 3.5373653426 -7.0431241493 2.7802539803 H -0.0262390917 -4.0924906650 2.7743106029 H -5.0811645441 2.2196348834 1.2376370084 H -6.6066462525 3.0815206514 5.5434669596 H -7.1352988365 -0.4401718779 8.5713859318 H -6.2292446780 -4.8156885950 7.2249461352 H -4.6800538676 -5.6744747584 2.9551482536 H -5.9867939192 -7.0544834319 -1.6236816340 H -9.5780168961 -8.4724304301 -4.1714639936 H -11.5497969955 -5.5924289893 -7.2743458421 H -9.8728219007 -1.2592615380 -7.8053922837 H -6.2534775465 0.1660878344 -5.2553367989 0.0047632938 -0.0093269707 0.0143544688 0.0111222767 0.0176127534 -0.0020963091 0.0023185183 -0.0028716054 -0.0005065978 -0.0001994518 -0.0000303223 -0.0000459794 -0.0019566579 -0.0007281087 0.0006125137 -0.0010679268 -0.0003231166 -0.0019879985 -0.0020755025 -0.0006720426 -0.0035026740 -0.0006394307 -0.0003473935 0.0006405986 0.0012723050 -0.0013489643 0.0020437639 0.0012629321 0.0023220117 -0.0004452570 -0.0005882724 -0.0011747828 0.0007914323 -0.0003992340 -0.0000533201 -0.0008315509 0.0008136360 0.0007944798 0.0000462273 -0.0004165046 -0.0008842240 0.0002551565 0.0012422661 0.0032091317 0.0016138571 -0.0017332450 -0.0000372723 -0.0002948269 -0.0013049774 -0.0033728759 0.0005609169 -0.0044334684 0.0008892001 -0.0018893091 -0.0004160435 0.0007672009 0.0012889868 0.0006696745 -0.0028315104 -0.0012130581 -0.0154041534 -0.0090922380 -0.0108547530 -0.0013956731 0.0010724298 0.0031916809 0.0001282104 0.0001269292 -0.0000665654 0.0021367215 0.0003180017 -0.0000853099 0.0001933370 0.0021214349 -0.0007379811 0.0005475373 0.0037851499 -0.0013625072 0.0009028002 -0.0001727469 0.0002442757 -0.0013684038 -0.0031719455 -0.0016162937 0.0013753996 0.0007801971 -0.0007969989 0.0022711074 0.0013411300 0.0025224942 0.0027928141 0.0024523514 -0.0031889806 0.0006919558 -0.0013477094 -0.0003789536 -0.0002531990 0.0021226686 0.0022474843 0.0000128437 -0.0015443503 0.0022968788 -0.0018219215 -0.0009449465 -0.0015390904 0.0010989837 -0.0000586233 0.0009737079 0.0000370767 0.0008883009 -0.0003892312 -0.0009761743 -0.0006794158 -0.0003722208 0.0007984575 0.0003694154 0.0006944307 0.0002235981 -0.0001630789 0.0002395622 0.0000499563 -0.0002799563 0.0001806077 0.0000751736 0.0000287318 0.0000038393 -0.0000921222 0.0003458419 0.0000991393 0.0005104287 0.0004645796 -0.0000460591 -0.0000848539 0.0001065281 -0.0001654498 -0.0000800411 -0.0000541615 -0.0002253740 -0.0000876310 -0.0002500635 0.0001885362 -0.0000353969 -0.0001592397 0.0002192562 0.0002546713 0.0003146873 0.0000996130 0.0002626051 0.0005623028 -0.0001698318 0.0001408766 -0.0000758397 0.0000789029 0.0000420377 0.0000114185 -0.0000928557 -0.0000766150 0.0001032982 -0.0001631695 0.0002788353 0.0002304791 -0.0000045188 -0.0000584802 -0.0002080678 0.0002467590 0.0001179841 -0.0000806921 0.0002365391 -0.0000387475 -0.0000700993 -0.0000111182 0.0000313020 -0.0001989245 -0.0002478231 -0.0005840169 -0.0002798256 -0.0001166008 -0.0004572395 -0.0001501393 -0.0004280233 -0.0000686973 -0.0000464725 0.0001423014 -0.0000752160 0.0000594937 -0.0000291546 -0.0000233578 0.0001074721 -0.0001888568 -0.0003108123 -0.0002061470 -0.0000772126 -0.0000244085 0.0000563178 -0.0001573124 -0.0000051205 0.0001869483 -0.0000292960 0.0002144214 -0.0000377026 0.0002395816 0.0001668781 -0.0000361444 0.0001617670 -0.0002679205 -0.0002398453 -0.0001601753 ---Fragment 1 Intrafragment Coordinates--- - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,2) = 4.208260 2.226915 R(1,15) = 6.167263 3.263575 R(1,21) = 4.208770 2.227185 R(1,28) = 6.173415 3.266831 R(2,3) = 3.467375 1.834856 R(2,9) = 3.476036 1.839439 R(2,15) = 3.471974 1.837289 R(3,4) = 2.629982 1.391727 R(3,8) = 2.635608 1.394704 R(4,5) = 2.623604 1.388351 R(4,40) = 2.046048 1.082722 R(5,6) = 2.612933 1.382705 R(5,41) = 2.045584 1.082476 R(6,7) = 2.622610 1.387826 R(6,42) = 2.045388 1.082373 R(7,8) = 2.610522 1.381429 R(7,43) = 2.045441 1.082401 R(8,44) = 2.042983 1.081100 R(9,10) = 2.634063 1.393886 R(9,14) = 2.623995 1.388559 R(10,11) = 2.613423 1.382964 R(10,45) = 2.046411 1.082914 R(11,12) = 2.624082 1.388605 R(11,46) = 2.045392 1.082375 R(12,13) = 2.614447 1.383506 R(12,47) = 2.045514 1.082439 R(13,14) = 2.625095 1.389140 R(13,48) = 2.045379 1.082368 R(14,49) = 2.048436 1.083986 R(15,16) = 2.637302 1.395600 R(15,20) = 2.627299 1.390307 R(16,17) = 2.618150 1.385466 R(16,50) = 2.046499 1.082961 R(17,18) = 2.615725 1.384182 R(17,51) = 2.045136 1.082239 R(18,19) = 2.619835 1.386357 R(18,52) = 2.046284 1.082847 R(19,20) = 2.618716 1.385765 R(19,53) = 2.045310 1.082331 R(20,54) = 2.046370 1.082892 R(21,22) = 3.467653 1.835003 R(21,28) = 3.472215 1.837417 R(21,34) = 3.476287 1.839572 R(22,23) = 2.630138 1.391809 R(22,27) = 2.635705 1.394755 R(23,24) = 2.623669 1.388386 R(23,55) = 2.046161 1.082782 R(24,25) = 2.613203 1.382847 R(24,56) = 2.045758 1.082568 R(25,26) = 2.622658 1.387851 R(25,57) = 2.045498 1.082431 R(26,27) = 2.610751 1.381550 R(26,58) = 2.045531 1.082448 R(27,59) = 2.043145 1.081186 R(28,29) = 2.637385 1.395644 R(28,33) = 2.627183 1.390246 R(29,30) = 2.618108 1.385443 R(29,60) = 2.046571 1.082999 R(30,31) = 2.615810 1.384227 R(30,61) = 2.045188 1.082267 R(31,32) = 2.619802 1.386339 R(31,62) = 2.046261 1.082835 R(32,33) = 2.618855 1.385838 R(32,63) = 2.045297 1.082325 R(33,64) = 2.046408 1.082912 R(34,35) = 2.634082 1.393896 R(34,39) = 2.624042 1.388583 R(35,36) = 2.613539 1.383025 R(35,65) = 2.046515 1.082969 R(36,37) = 2.624213 1.388674 R(36,66) = 2.045487 1.082425 R(37,38) = 2.614463 1.383514 R(37,67) = 2.045542 1.082454 R(38,39) = 2.625310 1.389254 R(38,68) = 2.045504 1.082434 R(39,69) = 2.048538 1.084040 B(1,2,3) = 1.770603 101.448075 B(1,2,9) = 2.348427 134.554966 B(1,2,15) = 1.857762 106.441943 B(1,15,2) = 0.713456 40.878035 B(1,15,16) = 1.451526 83.166316 B(1,15,20) = 2.524744 144.657166 B(1,21,22) = 1.768591 101.332808 B(1,21,28) = 1.860202 106.581728 B(1,21,34) = 2.347926 134.526236 B(1,28,21) = 0.712074 40.798847 B(1,28,29) = 1.453580 83.284013 B(1,28,33) = 2.522084 144.504789 B(2,1,15) = 0.570374 32.680021 L(2,1,21) = 2.511455 143.895782 l(2,1,21) = 3.141593 180.000000 B(2,1,28) = 2.108394 120.802075 B(2,3,4) = 2.089694 119.730661 B(2,3,8) = 2.105933 120.661045 B(2,9,10) = 2.145993 122.956361 B(2,9,14) = 2.068645 118.524656 B(2,15,16) = 2.032152 116.433759 B(2,15,20) = 2.182634 125.055725 B(3,2,9) = 1.815104 103.997823 B(3,2,15) = 1.853465 106.195743 B(3,4,5) = 2.112197 121.019981 B(3,4,40) = 2.093491 119.948175 B(3,8,7) = 2.111400 120.974291 B(3,8,44) = 2.090642 119.784969 B(4,3,8) = 2.062008 118.144382 B(4,5,6) = 2.095657 120.072323 B(4,5,41) = 2.090723 119.789580 B(5,4,40) = 2.077291 119.020035 B(5,6,7) = 2.086197 119.530274 B(5,6,42) = 2.099767 120.307785 B(6,5,41) = 2.096738 120.134256 B(6,7,8) = 2.098813 120.253134 B(6,7,43) = 2.092229 119.875868 B(7,6,42) = 2.097220 120.161858 B(7,8,44) = 2.080903 119.226984 B(8,7,43) = 2.092138 119.870657 B(9,2,15) = 1.775763 101.743697 B(9,10,11) = 2.108619 120.814950 B(9,10,45) = 2.096762 120.135636 B(9,14,13) = 2.110493 120.922315 B(9,14,49) = 2.086577 119.552032 B(10,9,14) = 2.068093 118.493014 B(10,11,12) = 2.096547 120.123267 B(10,11,46) = 2.092382 119.884644 B(11,10,45) = 2.077794 119.048853 B(11,12,13) = 2.088678 119.672438 B(11,12,47) = 2.094682 120.016451 B(12,11,46) = 2.094256 119.992022 B(12,13,14) = 2.093935 119.973633 B(12,13,48) = 2.098068 120.210425 B(13,12,47) = 2.099824 120.311057 B(13,14,49) = 2.086108 119.525188 B(14,13,48) = 2.091180 119.815806 B(15,1,21) = 2.110103 120.899995 B(15,1,28) = 2.021713 115.835637 B(15,16,17) = 2.115643 121.217401 B(15,16,50) = 2.082941 119.343709 B(15,20,19) = 2.107689 120.761687 B(15,20,54) = 2.100405 120.344340 B(16,15,20) = 2.064382 118.280365 B(16,17,18) = 2.087697 119.616243 B(16,17,51) = 2.095902 120.086363 B(17,16,50) = 2.084447 119.430030 B(17,18,19) = 2.093312 119.937944 B(17,18,52) = 2.096476 120.119207 B(18,17,51) = 2.099585 120.297377 B(18,19,20) = 2.096782 120.136735 B(18,19,53) = 2.095994 120.091637 B(19,18,52) = 2.093311 119.937909 B(19,20,54) = 2.074987 118.888015 B(20,19,53) = 2.090370 119.769391 B(21,1,28) = 0.569316 32.619425 B(21,22,23) = 2.089869 119.740684 B(21,22,27) = 2.105930 120.660903 B(21,28,29) = 2.032072 116.429134 B(21,28,33) = 2.182486 125.047256 B(21,34,35) = 2.145740 122.941866 B(21,34,39) = 2.068719 118.528843 B(22,21,28) = 1.853746 106.211809 B(22,21,34) = 1.814921 103.987332 B(22,23,24) = 2.112179 121.018950 B(22,23,55) = 2.093675 119.958750 B(22,27,26) = 2.111354 120.971664 B(22,27,59) = 2.090830 119.795753 B(23,22,27) = 2.062098 118.149496 B(23,24,25) = 2.095591 120.068520 B(23,24,56) = 2.090696 119.788061 B(24,23,55) = 2.077128 119.010670 B(24,25,26) = 2.086290 119.535639 B(24,25,57) = 2.099568 120.296391 B(25,24,56) = 2.096833 120.139696 B(25,26,27) = 2.098765 120.250380 B(25,26,58) = 2.092481 119.890339 B(26,25,57) = 2.097325 120.167890 B(26,27,59) = 2.080770 119.219352 B(27,26,58) = 2.091933 119.858921 B(28,21,34) = 1.775816 101.746757 B(28,29,30) = 2.115500 121.209208 B(28,29,60) = 2.083164 119.356531 B(28,33,32) = 2.107647 120.759304 B(28,33,64) = 2.100555 120.352937 B(29,28,33) = 2.064523 118.288450 B(29,30,31) = 2.087797 119.621931 B(29,30,61) = 2.095797 120.080334 B(30,29,60) = 2.084365 119.425315 B(30,31,32) = 2.093286 119.936449 B(30,31,62) = 2.096467 120.118710 B(31,30,61) = 2.099591 120.297727 B(31,32,33) = 2.096768 120.135972 B(31,32,63) = 2.096127 120.099204 B(32,31,62) = 2.093348 119.939984 B(32,33,64) = 2.074880 118.881893 B(33,32,63) = 2.090252 119.762593 B(34,35,36) = 2.108582 120.812840 B(34,35,65) = 2.096997 120.149068 B(34,39,38) = 2.110327 120.912830 B(34,39,69) = 2.086863 119.568447 B(35,34,39) = 2.068294 118.504519 B(35,36,37) = 2.096421 120.116089 B(35,36,66) = 2.092258 119.877576 B(36,35,65) = 2.077597 119.037517 B(36,37,38) = 2.088827 119.680958 B(36,37,67) = 2.094518 120.007057 B(37,36,66) = 2.094504 120.006268 B(37,38,39) = 2.093913 119.972374 B(37,38,68) = 2.098343 120.226185 B(38,37,67) = 2.099839 120.311931 B(38,39,69) = 2.085987 119.518246 B(39,38,68) = 2.090927 119.801310 D(1,2,3,4) = -1.656981 -94.938039 D(1,2,3,8) = 1.239246 71.003566 D(1,2,9,10) = 2.824672 161.841808 D(1,2,9,14) = -0.349793 -20.041653 D(1,2,15,16) = 0.680277 38.976989 D(1,2,15,20) = -2.363086 -135.394840 D(1,15,2,3) = 1.876756 107.530194 D(1,15,2,9) = -2.512387 -143.949194 D(1,15,16,17) = -2.582196 -147.948918 D(1,15,16,50) = 0.540387 30.961908 D(1,15,20,19) = 2.091175 119.815512 D(1,15,20,54) = -1.034749 -59.286756 D(1,21,22,23) = -1.657215 -94.951415 D(1,21,22,27) = 1.240264 71.061885 D(1,21,28,29) = 0.682942 39.129704 D(1,21,28,33) = -2.359369 -135.181866 D(1,21,34,35) = 2.824184 161.813829 D(1,21,34,39) = -0.349511 -20.025517 D(1,28,21,22) = 1.875594 107.463628 D(1,28,21,34) = -2.513640 -144.020941 D(1,28,29,30) = -2.581081 -147.885040 D(1,28,29,60) = 0.541410 31.020533 D(1,28,33,32) = 2.092448 119.888419 D(1,28,33,64) = -1.033596 -59.220704 D(2,1,15,16) = -2.538399 -145.439561 D(2,1,15,20) = 1.458601 83.571703 D(2,1,28,21) = -2.520857 -144.434448 D(2,1,28,29) = 1.226057 70.247878 D(2,1,28,33) = -1.061196 -60.802052 D(2,3,4,5) = 2.897814 166.032538 D(2,3,4,40) = -0.221746 -12.705101 D(2,3,8,7) = -2.889681 -165.566506 D(2,3,8,44) = 0.228182 13.073851 D(2,9,10,11) = 3.109180 178.142900 D(2,9,10,45) = -0.037211 -2.132043 D(2,9,14,13) = -3.107801 -178.063875 D(2,9,14,49) = 0.038145 2.185523 D(2,15,1,21) = -2.516491 -144.184317 D(2,15,1,28) = -1.874358 -107.392813 D(2,15,16,17) = -3.009699 -172.443078 D(2,15,16,50) = 0.112883 6.467748 D(2,15,20,19) = 3.009286 172.419363 D(2,15,20,54) = -0.116639 -6.682905 D(3,2,1,15) = -1.935292 -110.884038 D(3,2,1,28) = -0.354191 -20.293656 D(3,2,9,10) = 0.692317 39.666815 D(3,2,9,14) = -2.482149 -142.216646 D(3,2,15,16) = 2.557033 146.507183 D(3,2,15,20) = -0.486330 -27.864646 D(3,4,5,6) = -0.007501 -0.429801 D(3,4,5,41) = -3.136668 -179.717851 D(3,8,7,6) = -0.004166 -0.238678 D(3,8,7,43) = 3.133710 179.548348 D(4,3,2,9) = 0.821734 47.081900 D(4,3,2,15) = 2.687631 153.989927 D(4,3,8,7) = 0.010349 0.592960 D(4,3,8,44) = 3.128212 179.233317 D(4,5,6,7) = 0.013784 0.789755 D(4,5,6,42) = -3.129637 -179.314975 D(5,4,3,8) = -0.004532 -0.259654 D(5,6,7,8) = -0.008041 -0.460720 D(5,6,7,43) = 3.137269 179.752265 D(6,5,4,40) = 3.112260 178.319348 D(6,7,8,44) = -3.122159 -178.886509 D(7,6,5,41) = -3.140278 -179.924669 D(8,3,2,9) = -2.565224 -146.976494 D(8,3,2,15) = -0.699327 -40.068468 D(8,3,4,40) = -3.124092 -178.997292 D(8,7,6,42) = 3.135377 179.643854 D(9,2,1,15) = 2.199840 126.041522 D(9,2,1,28) = -2.502245 -143.368096 D(9,2,15,16) = -1.832111 -104.972205 D(9,2,15,20) = 1.407712 80.655966 D(9,10,11,12) = -0.003129 -0.179264 D(9,10,11,46) = 3.140111 179.915079 D(9,14,13,12) = -0.002590 -0.148377 D(9,14,13,48) = 3.141339 179.985460 D(10,9,2,15) = -1.231171 -70.540913 D(10,9,14,13) = 0.002408 0.137964 D(10,9,14,49) = -3.134832 -179.612637 D(10,11,12,13) = 0.002946 0.168799 D(10,11,12,47) = -3.140109 -179.914969 D(11,10,9,14) = 0.000450 0.025796 D(11,12,13,14) = -0.000117 -0.006719 D(11,12,13,48) = 3.139130 179.858911 D(12,11,10,45) = -3.139974 -179.907267 D(12,13,14,49) = 3.134651 179.602291 D(13,12,11,46) = -3.140295 -179.925646 D(14,9,2,15) = 1.877549 107.575627 D(14,9,10,45) = 3.137244 179.750852 D(14,13,12,47) = -3.140244 -179.922699 D(15,1,21,22) = -0.357783 -20.499446 D(15,1,21,28) = 1.577825 90.402686 D(15,1,21,34) = -2.502470 -143.380985 D(15,1,28,21) = -1.877509 -107.573346 D(15,1,28,29) = 1.869404 107.108980 D(15,1,28,33) = -0.417848 -23.940950 D(15,2,1,28) = 1.581100 90.590382 D(15,16,17,18) = -0.014998 -0.859325 D(15,16,17,51) = 3.127424 179.188223 D(15,20,19,18) = -0.001054 -0.060382 D(15,20,19,53) = -3.133160 -179.516865 D(16,15,1,21) = 1.228295 70.376122 D(16,15,1,28) = 1.870428 107.167626 D(16,15,20,19) = -0.032420 -1.857503 D(16,15,20,54) = 3.124841 179.040229 D(16,17,18,19) = -0.019473 -1.115719 D(16,17,18,52) = 3.136238 179.693222 D(17,16,15,20) = 0.040604 2.326434 D(17,18,19,20) = 0.027492 1.575162 D(17,18,19,53) = -3.123618 -178.970118 D(18,17,16,50) = -3.137565 -179.769227 D(18,19,20,54) = 3.125095 179.054766 D(19,18,17,51) = 3.121288 178.836631 D(20,15,1,21) = -1.057890 -60.612614 D(20,15,1,28) = -0.415757 -23.821110 D(20,15,16,50) = -3.119998 -178.762740 D(20,19,18,52) = -3.128194 -179.232300 D(21,1,28,29) = -2.536272 -145.317674 D(21,1,28,33) = 1.459661 83.632396 D(21,22,23,24) = 2.899151 166.109145 D(21,22,23,55) = -0.220574 -12.637968 D(21,22,27,26) = -2.891318 -165.660331 D(21,22,27,59) = 0.226999 13.006095 D(21,28,29,30) = -3.009242 -172.416881 D(21,28,29,60) = 0.113249 6.488693 D(21,28,33,32) = 3.008491 172.373809 D(21,28,33,64) = -0.117553 -6.735314 D(21,34,35,36) = 3.109824 178.179797 D(21,34,35,65) = -0.036631 -2.098801 D(21,34,39,38) = -3.108421 -178.099422 D(21,34,39,69) = 0.037577 2.152997 D(22,21,1,28) = -1.935607 -110.902132 D(22,21,28,29) = 2.558536 146.593332 D(22,21,28,33) = -0.483775 -27.718238 D(22,21,34,35) = 0.695891 39.871592 D(22,21,34,39) = -2.477805 -141.967754 D(22,23,24,25) = -0.007319 -0.419323 D(22,23,24,56) = -3.136678 -179.718415 D(22,27,26,25) = -0.003820 -0.218848 D(22,27,26,58) = 3.133960 179.562671 D(23,22,21,28) = 2.685425 153.863532 D(23,22,21,34) = 0.819441 46.950522 D(23,22,27,26) = 0.009955 0.570407 D(23,22,27,59) = 3.128273 179.236832 D(23,24,25,26) = 0.013548 0.776253 D(23,24,25,57) = -3.129832 -179.326179 D(24,23,22,27) = -0.004402 -0.252199 D(24,25,26,27) = -0.008066 -0.462170 D(24,25,26,58) = 3.137341 179.756380 D(25,24,23,55) = 3.112611 178.339459 D(25,26,27,59) = -3.122269 -178.892846 D(26,25,24,56) = -3.140321 -179.927140 D(27,22,21,28) = -0.700281 -40.123168 D(27,22,21,34) = -2.566265 -147.036178 D(27,22,23,55) = -3.124127 -178.999312 D(27,26,25,57) = 3.135312 179.640128 D(28,1,21,34) = 2.202891 126.216329 D(28,21,34,35) = -1.227860 -70.351202 D(28,21,34,39) = 1.881630 107.809452 D(28,29,30,31) = -0.014557 -0.834041 D(28,29,30,61) = 3.127590 179.197719 D(28,33,32,31) = -0.001002 -0.057408 D(28,33,32,63) = -3.133123 -179.514700 D(29,28,21,34) = -1.830697 -104.891238 D(29,28,33,32) = -0.032133 -1.841100 D(29,28,33,64) = 3.125008 179.049777 D(29,30,31,32) = -0.019557 -1.120558 D(29,30,31,62) = 3.136035 179.681585 D(30,29,28,33) = 0.040068 2.295703 D(30,31,32,33) = 0.027333 1.566069 D(30,31,32,63) = -3.123764 -178.978477 D(31,30,29,60) = -3.137035 -179.738874 D(31,32,33,64) = 3.125267 179.064626 D(32,31,30,61) = 3.121480 178.847611 D(33,28,21,34) = 1.410177 80.797193 D(33,28,29,60) = -3.120626 -178.798724 D(33,32,31,62) = -3.128234 -179.234629 D(34,35,36,37) = -0.003087 -0.176874 D(34,35,36,66) = 3.140154 179.917553 D(34,39,38,37) = -0.002597 -0.148776 D(34,39,38,68) = 3.141286 179.982452 D(35,34,39,38) = 0.002514 0.144054 D(35,34,39,69) = -3.134673 -179.603527 D(35,36,37,38) = 0.003006 0.172235 D(35,36,37,67) = -3.140056 -179.911972 D(36,35,34,39) = 0.000327 0.018719 D(36,37,38,39) = -0.000194 -0.011130 D(36,37,38,68) = 3.139098 179.857078 D(37,36,35,65) = -3.139871 -179.901329 D(37,38,39,69) = 3.134593 179.598930 D(38,37,36,66) = -3.140237 -179.922314 D(39,34,35,65) = 3.137057 179.740121 D(39,38,37,67) = -3.140313 -179.926663 D(40,4,5,41) = -0.016907 -0.968701 D(41,5,6,42) = -0.000513 -0.029399 D(42,6,7,43) = -0.002499 -0.143160 D(43,7,8,44) = 0.015717 0.900516 D(45,10,11,46) = 0.003265 0.187076 D(46,11,12,47) = -0.000164 -0.009414 D(47,12,13,48) = -0.000996 -0.057070 D(48,13,14,49) = -0.004605 -0.263872 D(50,16,17,51) = 0.004858 0.278321 D(51,17,18,52) = -0.006186 -0.354428 D(52,18,19,53) = 0.003882 0.222420 D(53,19,20,54) = -0.007011 -0.401717 D(55,23,24,56) = -0.016749 -0.959632 D(56,24,25,57) = -0.000516 -0.029571 D(57,25,26,58) = -0.002467 -0.141322 D(58,26,27,59) = 0.015510 0.888673 D(60,29,30,61) = 0.005112 0.292886 D(61,30,31,62) = -0.006113 -0.350246 D(62,31,32,63) = 0.003854 0.220825 D(63,32,33,64) = -0.006853 -0.392667 D(65,35,36,66) = 0.003370 0.193098 D(66,36,37,67) = -0.000114 -0.006521 D(67,37,38,68) = -0.001020 -0.058455 D(68,38,39,69) = -0.004710 -0.269841 R(1,5) = 9.325285 4.934728 R(1,6) = 9.947339 5.263905 R(1,7) = 8.905071 4.712361 R(1,18) = 10.443668 5.526551 R(1,24) = 9.321349 4.932645 R(1,25) = 9.943687 5.261972 R(1,26) = 8.901647 4.710549 R(1,31) = 10.451415 5.530651 R(3,29) = 7.611363 4.027760 R(4,10) = 6.416298 3.395359 R(5,30) = 7.386842 3.908948 R(6,30) = 6.570109 3.476752 R(7,29) = 7.231044 3.826504 R(7,30) = 6.746573 3.570133 R(7,31) = 7.077554 3.745280 R(8,20) = 6.166067 3.262942 R(8,29) = 7.244116 3.833421 R(16,22) = 7.607342 4.025632 R(16,26) = 7.229369 3.825618 R(16,27) = 7.238308 3.830347 R(17,24) = 7.390896 3.911094 R(17,25) = 6.573118 3.478344 R(17,26) = 6.744040 3.568792 R(18,26) = 7.079650 3.746389 R(23,35) = 6.417528 3.396009 R(27,33) = 6.165463 3.262622 Current energy : -6926.9588236020 Energy change for the previous step: Projected : -0.0246473938 Actual : -0.0116646692 Performing BFGS update. Previous computed or guess Hessian on step 1. Steps to be used in Hessian update: 5 4 Taking RFO optimization step. Going to follow RFO solution 1. Using RFO vector 1. Norm of target step-size 0.72516 Projected energy change by RFO approximation: -0.0167411169 Back-transformation to cartesian coordinates... Successfully converged to displaced geometry. --- Internal Coordinate Step in ANG or DEG, aJ/ANG or AJ/DEG --- --------------------------------------------------------------------------- Coordinate Previous Force Change New ---------- -------- ------ ------ ------ 1 R(1,2) = 2.226915 -0.076236 -0.050205 2.176710 2 R(1,15) = 3.263575 -0.008098 0.060730 3.324305 3 R(1,21) = 2.227185 -0.076606 -0.050662 2.176523 4 R(1,28) = 3.266831 -0.008533 0.059902 3.326732 5 R(2,3) = 1.834856 0.008862 0.007608 1.842464 6 R(2,9) = 1.839439 0.004256 0.001053 1.840491 7 R(2,15) = 1.837289 -0.000692 0.010485 1.847774 8 R(3,4) = 1.391727 0.001841 0.002161 1.393888 9 R(3,8) = 1.394704 0.000556 0.000328 1.395032 10 R(4,5) = 1.388351 -0.003842 0.000581 1.388932 11 R(4,40) = 1.082722 0.002127 0.000398 1.083120 12 R(5,6) = 1.382705 0.005476 0.002010 1.384715 13 R(5,41) = 1.082476 0.001789 0.000240 1.082716 14 R(6,7) = 1.387826 -0.001143 -0.001010 1.386816 15 R(6,42) = 1.082373 0.000268 -0.000043 1.082329 16 R(7,8) = 1.381429 0.000177 0.002623 1.384052 17 R(7,43) = 1.082401 0.001733 0.000298 1.082699 18 R(8,44) = 1.081100 0.001629 0.000112 1.081212 19 R(9,10) = 1.393886 -0.002969 -0.002508 1.391378 20 R(9,14) = 1.388559 0.002142 0.001118 1.389677 21 R(10,11) = 1.382964 0.011509 0.002150 1.385114 22 R(10,45) = 1.082914 0.001653 0.000442 1.083356 23 R(11,12) = 1.388605 -0.001432 -0.000614 1.387990 24 R(11,46) = 1.082375 0.001845 0.000153 1.082528 25 R(12,13) = 1.383506 0.006393 0.001544 1.385050 26 R(12,47) = 1.082439 0.002427 0.000347 1.082786 27 R(13,14) = 1.389140 -0.003473 -0.001140 1.388000 28 R(13,48) = 1.082368 0.002146 0.000260 1.082627 29 R(14,49) = 1.083986 0.002900 0.000551 1.084537 30 R(15,16) = 1.395600 -0.007160 0.002900 1.398500 31 R(15,20) = 1.390307 0.004295 0.000208 1.390515 32 R(16,17) = 1.385466 -0.010093 0.000464 1.385929 33 R(16,50) = 1.082961 -0.000671 0.000252 1.083212 34 R(17,18) = 1.384182 0.000820 0.001537 1.385719 35 R(17,51) = 1.082239 0.000095 0.000170 1.082410 36 R(18,19) = 1.386357 -0.013057 -0.000307 1.386050 37 R(18,52) = 1.082847 -0.000138 -0.000126 1.082721 38 R(19,20) = 1.385765 0.002537 0.000626 1.386391 39 R(19,53) = 1.082331 0.001578 0.000346 1.082678 40 R(20,54) = 1.082892 -0.001031 0.000055 1.082948 41 R(21,22) = 1.835003 0.008536 0.007328 1.842331 42 R(21,28) = 1.837417 -0.000645 0.010418 1.847836 43 R(21,34) = 1.839572 0.003811 0.001028 1.840600 44 R(22,23) = 1.391809 0.001291 0.001996 1.393806 45 R(22,27) = 1.394755 -0.000168 0.000240 1.394995 46 R(23,24) = 1.388386 -0.004208 0.000485 1.388871 47 R(23,55) = 1.082782 0.001674 0.000346 1.083128 48 R(24,25) = 1.382847 0.004457 0.001862 1.384709 49 R(24,56) = 1.082568 0.001063 0.000147 1.082715 50 R(25,26) = 1.387851 -0.001852 -0.001100 1.386751 51 R(25,57) = 1.082431 -0.000115 -0.000075 1.082356 52 R(26,27) = 1.381550 -0.000241 0.002520 1.384070 53 R(26,58) = 1.082448 0.001361 0.000249 1.082697 54 R(27,59) = 1.081186 0.000983 0.000031 1.081217 55 R(28,29) = 1.395644 -0.007543 0.002836 1.398480 56 R(28,33) = 1.390246 0.004379 0.000267 1.390512 57 R(29,30) = 1.385443 -0.010162 0.000522 1.385965 58 R(29,60) = 1.082999 -0.000887 0.000206 1.083205 59 R(30,31) = 1.384227 0.000990 0.001597 1.385823 60 R(30,61) = 1.082267 -0.000084 0.000146 1.082413 61 R(31,32) = 1.386339 -0.013256 -0.000303 1.386037 62 R(31,62) = 1.082835 -0.000064 -0.000116 1.082719 63 R(32,33) = 1.385838 0.002399 0.000646 1.386484 64 R(32,63) = 1.082325 0.001642 0.000361 1.082685 65 R(33,64) = 1.082912 -0.001250 0.000016 1.082928 66 R(34,35) = 1.393896 -0.003080 -0.002495 1.391401 67 R(34,39) = 1.388583 0.001590 0.001053 1.389636 68 R(35,36) = 1.383025 0.010942 0.002055 1.385081 69 R(35,65) = 1.082969 0.001229 0.000398 1.083367 70 R(36,37) = 1.388674 -0.002059 -0.000661 1.388012 71 R(36,66) = 1.082425 0.001442 0.000108 1.082533 72 R(37,38) = 1.383514 0.005977 0.001495 1.385009 73 R(37,67) = 1.082454 0.002357 0.000336 1.082790 74 R(38,39) = 1.389254 -0.004200 -0.001225 1.388029 75 R(38,68) = 1.082434 0.001640 0.000201 1.082636 76 R(39,69) = 1.084040 0.002455 0.000501 1.084541 77 B(1,2,3) = 101.448075 0.000123 2.153112 103.601187 78 B(1,2,9) = 134.554966 -0.000225 -5.510859 129.044107 79 B(1,2,15) = 106.441943 0.000230 4.679485 111.121428 80 B(1,15,2) = 40.878035 -0.000193 -3.230870 37.647165 81 B(1,15,16) = 83.166316 0.000172 1.609692 84.776008 82 B(1,15,20) = 144.657166 0.000016 0.796915 145.454080 83 B(1,21,22) = 101.332808 0.000124 2.154097 103.486904 84 B(1,21,28) = 106.581728 0.000230 4.668660 111.250388 85 B(1,21,34) = 134.526236 -0.000225 -5.499894 129.026342 86 B(1,28,21) = 40.798847 -0.000193 -3.226193 37.572655 87 B(1,28,29) = 83.284013 0.000172 1.626774 84.910787 88 B(1,28,33) = 144.504789 0.000018 0.790868 145.295657 89 B(2,1,15) = 32.680021 -0.000037 -1.448615 31.231406 90 L(2,1,21) = 143.895782 -0.000173 -6.186084 137.709697 91 l(2,1,21) = 180.000000 0.000001 0.000000 180.000000 92 B(2,1,28) = 120.802075 -0.000106 -4.086280 116.715796 93 B(2,3,4) = 119.730661 0.000048 0.338869 120.069530 94 B(2,3,8) = 120.661045 -0.000047 0.083135 120.744179 95 B(2,9,10) = 122.956361 -0.000038 0.173551 123.129912 96 B(2,9,14) = 118.524656 0.000018 -0.357208 118.167448 97 B(2,15,16) = 116.433759 0.000019 -0.724196 115.709562 98 B(2,15,20) = 125.055725 0.000075 1.020204 126.075929 99 B(3,2,9) = 103.997823 -0.000042 -0.723749 103.274074 100 B(3,2,15) = 106.195743 -0.000019 -0.739377 105.456365 101 B(3,4,5) = 121.019981 0.000004 0.047685 121.067666 102 B(3,4,40) = 119.948175 0.000002 -0.036456 119.911719 103 B(3,8,7) = 120.974291 0.000007 0.238306 121.212597 104 B(3,8,44) = 119.784969 0.000027 0.063499 119.848468 105 B(4,3,8) = 118.144382 -0.000001 -0.262800 117.881582 106 B(4,5,6) = 120.072323 -0.000007 0.131987 120.204310 107 B(4,5,41) = 119.789580 -0.000016 -0.136139 119.653440 108 B(5,4,40) = 119.020035 -0.000005 -0.010003 119.010032 109 B(5,6,7) = 119.530274 0.000007 -0.118960 119.411314 110 B(5,6,42) = 120.307785 -0.000002 0.079848 120.387633 111 B(6,5,41) = 120.134256 0.000023 0.003090 120.137346 112 B(6,7,8) = 120.253134 -0.000010 -0.038154 120.214980 113 B(6,7,43) = 119.875868 0.000029 0.135330 120.011198 114 B(7,6,42) = 120.161858 -0.000005 0.039092 120.200950 115 B(7,8,44) = 119.226984 -0.000035 -0.307889 118.919095 116 B(8,7,43) = 119.870657 -0.000018 -0.097581 119.773075 117 B(9,2,15) = 101.743697 -0.000046 0.427695 102.171392 118 B(9,10,11) = 120.814950 -0.000017 -0.136402 120.678548 119 B(9,10,45) = 120.135636 0.000010 0.046670 120.182306 120 B(9,14,13) = 120.922315 0.000003 -0.026865 120.895450 121 B(9,14,49) = 119.552032 -0.000019 -0.249351 119.302681 122 B(10,9,14) = 118.493014 0.000019 0.176866 118.669880 123 B(10,11,12) = 120.123267 -0.000008 0.017803 120.141070 124 B(10,11,46) = 119.884644 -0.000003 -0.029891 119.854753 125 B(11,10,45) = 119.048853 0.000007 0.089817 119.138670 126 B(11,12,13) = 119.672438 -0.000005 0.043194 119.715632 127 B(11,12,47) = 120.016451 0.000013 0.010246 120.026697 128 B(12,11,46) = 119.992022 0.000011 0.012099 120.004121 129 B(12,13,14) = 119.973633 0.000007 -0.074602 119.899031 130 B(12,13,48) = 120.210425 -0.000010 -0.055709 120.154716 131 B(13,12,47) = 120.311057 -0.000008 -0.053411 120.257647 132 B(13,14,49) = 119.525188 0.000016 0.275116 119.800304 133 B(14,13,48) = 119.815806 0.000003 0.130352 119.946158 134 B(15,1,21) = 120.899995 -0.000108 -4.090523 116.809472 135 B(15,1,28) = 115.835637 -0.000093 -4.141469 111.694168 136 B(15,16,17) = 121.217401 0.000059 0.150555 121.367955 137 B(15,16,50) = 119.343709 -0.000009 0.099024 119.442732 138 B(15,20,19) = 120.761687 0.000042 0.099075 120.860762 139 B(15,20,54) = 120.344340 -0.000026 -0.034492 120.309849 140 B(16,15,20) = 118.280365 -0.000095 -0.304673 117.975692 141 B(16,17,18) = 119.616243 0.000024 0.062240 119.678483 142 B(16,17,51) = 120.086363 -0.000026 -0.091001 119.995362 143 B(17,16,50) = 119.430030 -0.000051 -0.264330 119.165700 144 B(17,18,19) = 119.937944 -0.000026 -0.249152 119.688792 145 B(17,18,52) = 120.119207 0.000018 0.219261 120.338468 146 B(18,17,51) = 120.297377 0.000002 0.028720 120.326097 147 B(18,19,20) = 120.136735 -0.000006 0.218317 120.355053 148 B(18,19,53) = 120.091637 0.000000 -0.099151 119.992485 149 B(19,18,52) = 119.937909 0.000008 0.029473 119.967382 150 B(19,20,54) = 118.888015 -0.000016 -0.064953 118.823062 151 B(20,19,53) = 119.769391 0.000006 -0.118839 119.650552 152 B(21,1,28) = 32.619425 -0.000037 -1.442467 31.176957 153 B(21,22,23) = 119.740684 0.000049 0.345905 120.086589 154 B(21,22,27) = 120.660903 -0.000045 0.078420 120.739323 155 B(21,28,29) = 116.429134 0.000019 -0.696944 115.732190 156 B(21,28,33) = 125.047256 0.000076 0.990560 126.037816 157 B(21,34,35) = 122.941866 -0.000034 0.181893 123.123759 158 B(21,34,39) = 118.528843 0.000020 -0.353318 118.175525 159 B(22,21,28) = 106.211809 -0.000020 -0.741540 105.470269 160 B(22,21,34) = 103.987332 -0.000042 -0.721841 103.265492 161 B(22,23,24) = 121.018950 0.000005 0.046876 121.065826 162 B(22,23,55) = 119.958750 -0.000001 -0.052203 119.906546 163 B(22,27,26) = 120.971664 0.000008 0.244663 121.216327 164 B(22,27,59) = 119.795753 0.000025 0.047051 119.842804 165 B(23,22,27) = 118.149496 -0.000004 -0.268935 117.880561 166 B(23,24,25) = 120.068520 -0.000005 0.141576 120.210096 167 B(23,24,56) = 119.788061 -0.000016 -0.130125 119.657936 168 B(24,23,55) = 119.010670 -0.000003 0.006566 119.017235 169 B(24,25,26) = 119.535639 0.000005 -0.127502 119.408136 170 B(24,25,57) = 120.296391 0.000000 0.085941 120.382332 171 B(25,24,56) = 120.139696 0.000021 -0.012593 120.127103 172 B(25,26,27) = 120.250380 -0.000009 -0.038624 120.211757 173 B(25,26,58) = 119.890339 0.000025 0.120676 120.011015 174 B(26,25,57) = 120.167890 -0.000005 0.041541 120.209431 175 B(26,27,59) = 119.219352 -0.000034 -0.297855 118.921496 176 B(27,26,58) = 119.858921 -0.000016 -0.082477 119.776444 177 B(28,21,34) = 101.746757 -0.000046 0.417516 102.164273 178 B(28,29,30) = 121.209208 0.000060 0.149045 121.358253 179 B(28,29,60) = 119.356531 -0.000011 0.098630 119.455161 180 B(28,33,32) = 120.759304 0.000042 0.097572 120.856877 181 B(28,33,64) = 120.352937 -0.000027 -0.038125 120.314812 182 B(29,28,33) = 118.288450 -0.000096 -0.301192 117.987258 183 B(29,30,31) = 119.621931 0.000023 0.061959 119.683890 184 B(29,30,61) = 120.080334 -0.000024 -0.090257 119.990077 185 B(30,29,60) = 119.425315 -0.000050 -0.262297 119.163018 186 B(30,31,32) = 119.936449 -0.000027 -0.249282 119.687167 187 B(30,31,62) = 120.118710 0.000018 0.216369 120.335079 188 B(31,30,61) = 120.297727 0.000001 0.028237 120.325964 189 B(31,32,33) = 120.135972 -0.000005 0.218171 120.354144 190 B(31,32,63) = 120.099204 -0.000002 -0.102576 119.996629 191 B(32,31,62) = 119.939984 0.000008 0.032450 119.972434 192 B(32,33,64) = 118.881893 -0.000015 -0.059814 118.822079 193 B(33,32,63) = 119.762593 0.000007 -0.115267 119.647326 194 B(34,35,36) = 120.812840 -0.000016 -0.133705 120.679134 195 B(34,35,65) = 120.149068 0.000007 0.038044 120.187112 196 B(34,39,38) = 120.912830 0.000007 -0.017710 120.895120 197 B(34,39,69) = 119.568447 -0.000023 -0.258889 119.309558 198 B(35,34,39) = 118.504519 0.000014 0.164884 118.669403 199 B(35,36,37) = 120.116089 -0.000005 0.025040 120.141129 200 B(35,36,66) = 119.877576 -0.000002 -0.026299 119.851277 201 B(36,35,65) = 119.037517 0.000009 0.095764 119.133281 202 B(36,37,38) = 119.680958 -0.000008 0.033801 119.714759 203 B(36,37,67) = 120.007057 0.000015 0.017473 120.024530 204 B(37,36,66) = 120.006268 0.000007 0.001270 120.007538 205 B(37,38,39) = 119.972374 0.000008 -0.072299 119.900075 206 B(37,38,68) = 120.226185 -0.000014 -0.064144 120.162041 207 B(38,37,67) = 120.311931 -0.000008 -0.051244 120.260687 208 B(38,39,69) = 119.518246 0.000017 0.275484 119.793731 209 B(39,38,68) = 119.801310 0.000006 0.136481 119.937791 210 D(1,2,3,4) = -94.938039 0.000038 3.783328 -91.154711 211 D(1,2,3,8) = 71.003566 0.000038 4.523058 75.526624 212 D(1,2,9,10) = 161.841808 -0.000003 -0.036983 161.804825 213 D(1,2,9,14) = -20.041653 -0.000005 -0.265705 -20.307358 214 D(1,2,15,16) = 38.976989 -0.000002 -1.123932 37.853057 215 D(1,2,15,20) = -135.394840 0.000003 -0.991944 -136.386783 216 D(1,15,2,3) = 107.530194 0.000051 4.085004 111.615198 217 D(1,15,2,9) = -143.949194 0.000035 3.222781 -140.726413 218 D(1,15,16,17) = -147.948918 -0.000004 -1.776885 -149.725803 219 D(1,15,16,50) = 30.961908 -0.000019 -2.470265 28.491643 220 D(1,15,20,19) = 119.815512 0.000035 3.866517 123.682029 221 D(1,15,20,54) = -59.286756 0.000040 3.894581 -55.392175 222 D(1,21,22,23) = -94.951415 0.000038 3.772676 -91.178739 223 D(1,21,22,27) = 71.061885 0.000038 4.496931 75.558817 224 D(1,21,28,29) = 39.129704 -0.000003 -1.123741 38.005962 225 D(1,21,28,33) = -135.181866 0.000002 -1.006124 -136.187990 226 D(1,21,34,35) = 161.813829 -0.000002 -0.009266 161.804563 227 D(1,21,34,39) = -20.025517 -0.000005 -0.234968 -20.260485 228 D(1,28,21,22) = 107.463628 0.000051 4.084068 111.547696 229 D(1,28,21,34) = -144.020941 0.000035 3.219538 -140.801404 230 D(1,28,29,30) = -147.885040 -0.000005 -1.781715 -149.666755 231 D(1,28,29,60) = 31.020533 -0.000020 -2.468186 28.552346 232 D(1,28,33,32) = 119.888419 0.000035 3.890564 123.778983 233 D(1,28,33,64) = -59.220704 0.000040 3.918563 -55.302141 234 D(2,1,15,16) = -145.439561 -0.000007 -0.836139 -146.275700 235 D(2,1,15,20) = 83.571703 -0.000036 -4.104751 79.466952 236 D(2,1,28,21) = -144.434448 0.000032 4.265333 -140.169116 237 D(2,1,28,29) = 70.247878 0.000025 3.423138 73.671016 238 D(2,1,28,33) = -60.802052 -0.000004 0.133556 -60.668496 239 D(2,3,4,5) = 166.032538 0.000001 0.740374 166.772912 240 D(2,3,4,40) = -12.705101 -0.000000 0.673204 -12.031897 241 D(2,3,8,7) = -165.566506 0.000003 -0.713110 -166.279615 242 D(2,3,8,44) = 13.073851 -0.000006 -0.991360 12.082492 243 D(2,9,10,11) = 178.142900 -0.000000 -0.063961 178.078940 244 D(2,9,10,45) = -2.132043 -0.000001 -0.042015 -2.174058 245 D(2,9,14,13) = -178.063875 -0.000000 0.019210 -178.044665 246 D(2,9,14,49) = 2.185523 0.000001 0.225846 2.411369 247 D(2,15,1,21) = -144.184317 0.000031 4.264170 -139.920147 248 D(2,15,1,28) = -107.392813 0.000014 1.307555 -106.085258 249 D(2,15,16,17) = -172.443078 0.000022 0.608142 -171.834937 250 D(2,15,16,50) = 6.467748 0.000007 -0.085239 6.382509 251 D(2,15,20,19) = 172.419363 -0.000021 -0.751358 171.668005 252 D(2,15,20,54) = -6.682905 -0.000016 -0.723294 -7.406200 253 D(3,2,1,15) = -110.884038 -0.000024 -1.909082 -112.793121 254 D(3,2,1,28) = -20.293656 -0.000032 -4.326005 -24.619661 255 D(3,2,9,10) = 39.666815 0.000010 1.976674 41.643489 256 D(3,2,9,14) = -142.216646 0.000008 1.747952 -140.468694 257 D(3,2,15,16) = 146.507183 0.000048 2.961072 149.468255 258 D(3,2,15,20) = -27.864646 0.000054 3.093060 -24.771586 259 D(3,4,5,6) = -0.429801 -0.000008 -0.085924 -0.515725 260 D(3,4,5,41) = -179.717851 -0.000001 0.006479 -179.711371 261 D(3,8,7,6) = -0.238678 -0.000006 -0.051324 -0.290002 262 D(3,8,7,43) = 179.548348 -0.000005 -0.152663 179.395684 263 D(4,3,2,9) = 47.081900 -0.000012 -1.937007 45.144893 264 D(4,3,2,15) = 153.989927 -0.000029 -1.988059 152.001868 265 D(4,3,8,7) = 0.592960 0.000005 0.092450 0.685410 266 D(4,3,8,44) = 179.233317 -0.000004 -0.185800 179.047517 267 D(4,5,6,7) = 0.789755 0.000006 0.128226 0.917981 268 D(4,5,6,42) = -179.314975 0.000005 0.116515 -179.198460 269 D(5,4,3,8) = -0.259654 0.000002 -0.023789 -0.283443 270 D(5,6,7,8) = -0.460720 0.000000 -0.060615 -0.521336 271 D(5,6,7,43) = 179.752265 -0.000000 0.041465 179.793730 272 D(6,5,4,40) = 178.319348 -0.000007 -0.019685 178.299663 273 D(6,7,8,44) = -178.886509 0.000003 0.219503 -178.667006 274 D(7,6,5,41) = -179.924669 -0.000001 0.034381 -179.890288 275 D(8,3,2,9) = -146.976494 -0.000012 -1.197278 -148.173772 276 D(8,3,2,15) = -40.068468 -0.000029 -1.248329 -41.316797 277 D(8,3,4,40) = -178.997292 0.000001 -0.090959 -179.088251 278 D(8,7,6,42) = 179.643854 0.000001 -0.048970 179.594884 279 D(9,2,1,15) = 126.041522 0.000001 1.138882 127.180404 280 D(9,2,1,28) = -143.368096 -0.000007 -1.278041 -144.646137 281 D(9,2,15,16) = -104.972205 0.000032 2.098849 -102.873355 282 D(9,2,15,20) = 80.655966 0.000038 2.230838 82.886804 283 D(9,10,11,12) = -0.179264 -0.000001 -0.062271 -0.241536 284 D(9,10,11,46) = 179.915079 -0.000001 -0.070015 179.845064 285 D(9,14,13,12) = -0.148377 0.000002 0.108333 -0.040043 286 D(9,14,13,48) = 179.985460 0.000001 0.086216 180.071676 287 D(10,9,2,15) = -70.540913 0.000022 2.854947 -67.685965 288 D(10,9,14,13) = 0.137964 -0.000003 -0.198563 -0.060599 289 D(10,9,14,49) = -179.612637 -0.000002 0.008073 -179.604564 290 D(10,11,12,13) = 0.168799 -0.000001 -0.031338 0.137461 291 D(10,11,12,47) = -179.914969 -0.000000 -0.003795 -179.918764 292 D(11,10,9,14) = 0.025796 0.000003 0.175378 0.201173 293 D(11,12,13,14) = -0.006719 0.000000 0.008846 0.002127 294 D(11,12,13,48) = 179.858911 0.000001 0.031261 179.890172 295 D(12,11,10,45) = -179.907267 -0.000000 -0.083882 -179.991149 296 D(12,13,14,49) = 179.602291 0.000000 -0.100620 179.501671 297 D(13,12,11,46) = -179.925646 -0.000000 -0.023623 -179.949268 298 D(14,9,2,15) = 107.575627 0.000019 2.626225 110.201852 299 D(14,9,10,45) = 179.750852 0.000002 0.197323 179.948175 300 D(14,13,12,47) = -179.922699 -0.000000 -0.018817 -179.941516 301 D(15,1,21,22) = -20.499446 -0.000031 -4.318150 -24.817596 302 D(15,1,21,28) = 90.402686 -0.000008 -2.416038 87.986648 303 D(15,1,21,34) = -143.380985 -0.000007 -1.314274 -144.695259 304 D(15,1,28,21) = -107.573346 0.000014 1.303652 -106.269694 305 D(15,1,28,29) = 107.108980 0.000007 0.461457 107.570437 306 D(15,1,28,33) = -23.940950 -0.000022 -2.828125 -26.769075 307 D(15,2,1,28) = 90.590382 -0.000008 -2.416923 88.173459 308 D(15,16,17,18) = -0.859325 -0.000009 -0.212547 -1.071872 309 D(15,16,17,51) = 179.188223 -0.000010 -0.348060 178.840162 310 D(15,20,19,18) = -0.060382 0.000005 0.276427 0.216046 311 D(15,20,19,53) = -179.516865 0.000006 0.235712 -179.281153 312 D(16,15,1,21) = 70.376122 0.000025 3.428030 73.804152 313 D(16,15,1,28) = 107.167626 0.000007 0.471415 107.639041 314 D(16,15,20,19) = -1.857503 -0.000017 -0.597452 -2.454955 315 D(16,15,20,54) = 179.040229 -0.000012 -0.569388 178.470841 316 D(16,17,18,19) = -1.115719 -0.000005 -0.129847 -1.245566 317 D(16,17,18,52) = 179.693222 -0.000000 -0.096528 179.596694 318 D(17,16,15,20) = 2.326434 0.000020 0.568499 2.894934 319 D(17,18,19,20) = 1.575162 0.000007 0.100179 1.675341 320 D(17,18,19,53) = -178.970118 0.000005 0.140935 -178.829183 321 D(18,17,16,50) = -179.769227 0.000006 0.475076 -179.294150 322 D(18,19,20,54) = 179.054766 -0.000000 0.249015 179.303781 323 D(19,18,17,51) = 178.836631 -0.000004 0.006064 178.842695 324 D(20,15,1,21) = -60.612614 -0.000005 0.159419 -60.453195 325 D(20,15,1,28) = -23.821110 -0.000022 -2.797196 -26.618306 326 D(20,15,16,50) = -178.762740 0.000005 -0.124881 -178.887621 327 D(20,19,18,52) = -179.232300 0.000002 0.068545 -179.163755 328 D(21,1,28,29) = -145.317674 -0.000007 -0.842195 -146.159869 329 D(21,1,28,33) = 83.632396 -0.000036 -4.131777 79.500619 330 D(21,22,23,24) = 166.109145 0.000001 0.732954 166.842099 331 D(21,22,23,55) = -12.637968 -0.000000 0.664345 -11.973623 332 D(21,22,27,26) = -165.660331 0.000003 -0.701055 -166.361385 333 D(21,22,27,59) = 13.006095 -0.000006 -0.985941 12.020153 334 D(21,28,29,30) = -172.416881 0.000022 0.605485 -171.811396 335 D(21,28,29,60) = 6.488693 0.000007 -0.080987 6.407706 336 D(21,28,33,32) = 172.373809 -0.000021 -0.739780 171.634029 337 D(21,28,33,64) = -6.735314 -0.000016 -0.711781 -7.447095 338 D(21,34,35,36) = 178.179797 -0.000000 -0.057262 178.122534 339 D(21,34,35,65) = -2.098801 -0.000001 -0.031067 -2.129868 340 D(21,34,39,38) = -178.099422 -0.000000 0.012676 -178.086746 341 D(21,34,39,69) = 2.152997 0.000001 0.220142 2.373140 342 D(22,21,1,28) = -110.902132 -0.000024 -1.902112 -112.804244 343 D(22,21,28,29) = 146.593332 0.000048 2.960327 149.553659 344 D(22,21,28,33) = -27.718238 0.000053 3.077944 -24.640294 345 D(22,21,34,35) = 39.871592 0.000010 1.963832 41.835425 346 D(22,21,34,39) = -141.967754 0.000007 1.738130 -140.229624 347 D(22,23,24,25) = -0.419323 -0.000008 -0.096110 -0.515433 348 D(22,23,24,56) = -179.718415 -0.000001 0.004300 -179.714115 349 D(22,27,26,25) = -0.218848 -0.000006 -0.052935 -0.271783 350 D(22,27,26,58) = 179.562671 -0.000005 -0.156672 179.405999 351 D(23,22,21,28) = 153.863532 -0.000029 -1.985878 151.877654 352 D(23,22,21,34) = 46.950522 -0.000012 -1.923589 45.026933 353 D(23,22,27,26) = 0.570407 0.000005 0.090615 0.661022 354 D(23,22,27,59) = 179.236832 -0.000004 -0.194272 179.042560 355 D(23,24,25,26) = 0.776253 0.000007 0.134698 0.910951 356 D(23,24,25,57) = -179.326179 0.000006 0.122278 -179.203901 357 D(24,23,22,27) = -0.252199 0.000002 -0.016101 -0.268300 358 D(24,25,26,27) = -0.462170 0.000000 -0.061210 -0.523380 359 D(24,25,26,58) = 179.756380 -0.000000 0.043218 179.799598 360 D(25,24,23,55) = 178.339459 -0.000007 -0.028831 178.310628 361 D(25,26,27,59) = -178.892846 0.000003 0.224933 -178.667913 362 D(26,25,24,56) = -179.927140 -0.000001 0.032991 -179.894148 363 D(27,22,21,28) = -40.123168 -0.000029 -1.261622 -41.384790 364 D(27,22,21,34) = -147.036178 -0.000012 -1.199333 -148.235511 365 D(27,22,23,55) = -178.999312 0.000001 -0.084710 -179.084022 366 D(27,26,25,57) = 179.640128 0.000001 -0.048858 179.591270 367 D(28,1,21,34) = 126.216329 0.000001 1.101764 127.318094 368 D(28,21,34,35) = -70.351202 0.000022 2.847235 -67.503967 369 D(28,21,34,39) = 107.809452 0.000019 2.621533 110.430985 370 D(28,29,30,31) = -0.834041 -0.000009 -0.221424 -1.055465 371 D(28,29,30,61) = 179.197719 -0.000010 -0.348346 178.849372 372 D(28,33,32,31) = -0.057408 0.000005 0.274988 0.217580 373 D(28,33,32,63) = -179.514700 0.000006 0.233966 -179.280735 374 D(29,28,21,34) = -104.891238 0.000032 2.095796 -102.795441 375 D(29,28,33,32) = -1.841100 -0.000018 -0.601498 -2.442598 376 D(29,28,33,64) = 179.049777 -0.000013 -0.573499 178.476278 377 D(29,30,31,32) = -1.120558 -0.000005 -0.126391 -1.246949 378 D(29,30,31,62) = 179.681585 -0.000000 -0.089286 179.592299 379 D(30,29,28,33) = 2.295703 0.000020 0.577658 2.873361 380 D(30,31,32,33) = 1.566069 0.000007 0.101760 1.667829 381 D(30,31,32,63) = -178.978477 0.000005 0.142864 -178.835613 382 D(31,30,29,60) = -179.738874 0.000006 0.459216 -179.279659 383 D(31,32,33,64) = 179.064626 -0.000000 0.247563 179.312189 384 D(32,31,30,61) = 178.847611 -0.000004 0.000927 178.848538 385 D(33,28,21,34) = 80.797193 0.000037 2.213413 83.010606 386 D(33,28,29,60) = -178.798724 0.000005 -0.108814 -178.907537 387 D(33,32,31,62) = -179.234629 0.000002 0.066290 -179.168339 388 D(34,35,36,37) = -0.176874 -0.000001 -0.062452 -0.239326 389 D(34,35,36,66) = 179.917553 -0.000001 -0.070500 179.847052 390 D(34,39,38,37) = -0.148776 0.000002 0.108846 -0.039930 391 D(34,39,38,68) = 179.982452 0.000001 0.088339 180.070791 392 D(35,34,39,38) = 0.144054 -0.000003 -0.201877 -0.057824 393 D(35,34,39,69) = -179.603527 -0.000002 0.005589 -179.597938 394 D(35,36,37,38) = 0.172235 -0.000001 -0.034032 0.138203 395 D(35,36,37,67) = -179.911972 -0.000000 -0.005833 -179.917805 396 D(36,35,34,39) = 0.018719 0.000003 0.178525 0.197243 397 D(36,37,38,39) = -0.011130 0.000000 0.011130 0.000000 398 D(36,37,38,68) = 179.857078 0.000001 0.032187 179.889265 399 D(37,36,35,65) = -179.901329 -0.000000 -0.088224 -179.989553 400 D(37,38,39,69) = 179.598930 0.000000 -0.100955 179.497976 401 D(38,37,36,66) = -179.922314 -0.000000 -0.025997 -179.948311 402 D(39,34,35,65) = 179.740121 0.000002 0.204720 179.944840 403 D(39,38,37,67) = -179.926663 -0.000000 -0.016958 -179.943621 404 D(40,4,5,41) = -0.968701 0.000000 0.072717 -0.895984 405 D(41,5,6,42) = -0.029399 -0.000002 0.022670 -0.006729 406 D(42,6,7,43) = -0.143160 0.000000 0.053109 -0.090051 407 D(43,7,8,44) = 0.900516 0.000003 0.118164 1.018681 408 D(45,10,11,46) = 0.187076 -0.000001 -0.091625 0.095451 409 D(46,11,12,47) = -0.009414 0.000000 0.003921 -0.005494 410 D(47,12,13,48) = -0.057070 0.000000 0.003599 -0.053471 411 D(48,13,14,49) = -0.263872 -0.000000 -0.122737 -0.386610 412 D(50,16,17,51) = 0.278321 0.000005 0.339563 0.617884 413 D(51,17,18,52) = -0.354428 0.000000 0.039383 -0.315045 414 D(52,18,19,53) = 0.222420 0.000000 0.109300 0.331720 415 D(53,19,20,54) = -0.401717 0.000001 0.208299 -0.193418 416 D(55,23,24,56) = -0.959632 0.000000 0.071579 -0.888053 417 D(56,24,25,57) = -0.029571 -0.000002 0.020571 -0.009001 418 D(57,25,26,58) = -0.141322 0.000001 0.055570 -0.085752 419 D(58,26,27,59) = 0.888673 0.000004 0.121196 1.009868 420 D(60,29,30,61) = 0.292886 0.000005 0.332293 0.625179 421 D(61,30,31,62) = -0.350246 0.000000 0.038032 -0.312214 422 D(62,31,32,63) = 0.220825 0.000000 0.107394 0.328219 423 D(63,32,33,64) = -0.392667 0.000001 0.206541 -0.186126 424 D(65,35,36,66) = 0.193098 -0.000001 -0.096273 0.096825 425 D(66,36,37,67) = -0.006521 0.000000 0.002202 -0.004318 426 D(67,37,38,68) = -0.058455 0.000000 0.003861 -0.054593 427 D(68,38,39,69) = -0.269841 -0.000000 -0.121462 -0.391303 428 R(1,5) = 4.934728 -0.007972 0.019350 4.954079 429 R(1,6) = 5.263905 0.012860 0.070648 5.334553 430 R(1,7) = 4.712361 0.024291 0.101320 4.813681 431 R(1,18) = 5.526551 0.032585 0.111591 5.638142 432 R(1,24) = 4.932645 -0.008174 0.018839 4.951484 433 R(1,25) = 5.261972 0.012678 0.069992 5.331965 434 R(1,26) = 4.710549 0.023955 0.100465 4.811014 435 R(1,31) = 5.530651 0.032227 0.111308 5.641959 436 R(3,29) = 4.027760 -0.030579 -0.024805 4.002955 437 R(4,10) = 3.395359 -0.009370 -0.013312 3.382047 438 R(5,30) = 3.908948 0.008064 0.043552 3.952500 439 R(6,30) = 3.476752 0.014386 0.041348 3.518099 440 R(7,29) = 3.826504 -0.002671 0.002072 3.828576 441 R(7,30) = 3.570133 0.012067 0.024880 3.595013 442 R(7,31) = 3.745280 0.010847 0.040859 3.786139 443 R(8,20) = 3.262942 -0.005701 -0.011101 3.251841 444 R(8,29) = 3.833421 -0.011258 -0.011406 3.822015 445 R(16,22) = 4.025632 -0.030541 -0.024366 4.001266 446 R(16,26) = 3.825618 -0.002660 0.001785 3.827402 447 R(16,27) = 3.830347 -0.011116 -0.011460 3.818887 448 R(17,24) = 3.911094 0.007864 0.043859 3.954952 449 R(17,25) = 3.478344 0.014520 0.041456 3.519800 450 R(17,26) = 3.568792 0.012135 0.024903 3.593696 451 R(18,26) = 3.746389 0.010741 0.040679 3.787068 452 R(23,35) = 3.396009 -0.009440 -0.013167 3.382842 453 R(27,33) = 3.262622 -0.005630 -0.011621 3.251001 --------------------------------------------------------------------------- Successfully symmetrized geometry. ==> Convergence Check <== Measures of convergence in internal coordinates in au. Criteria marked as inactive (o), active & met (*), and active & unmet ( ). --------------------------------------------------------------------------------------------- Step Total Energy Delta E MAX Force RMS Force MAX Disp RMS Disp --------------------------------------------------------------------------------------------- Convergence Criteria 1.00e-06 * 3.00e-04 * o 1.20e-03 * o --------------------------------------------------------------------------------------------- 6 -6926.95882360 -1.17e-02 9.30e-03 1.13e-03 o 2.11e-01 3.41e-02 o ~ --------------------------------------------------------------------------------------------- Writing optimization data to binary file. Structure for next step: Cartesian Geometry (in Angstrom) PD -0.3048312290 0.6196268291 -0.9621609603 P 1.4717484561 1.4542249383 -0.0212688929 C 0.9462560042 1.7378522057 1.7217417575 C 0.4016322605 2.9651107475 2.0961011687 C -0.2471078285 3.1196499182 3.3144555334 C -0.3727012547 2.0445836249 4.1781066762 C 0.1713837594 0.8191615671 3.8237482223 C 0.8243156525 0.6710967107 2.6124032570 C 2.3920019633 2.9919423238 -0.4407537442 C 3.2764544113 3.6120547397 0.4362506692 C 3.9725810059 4.7466122759 0.0531995416 C 3.7973314743 5.2758554100 -1.2179047635 C 2.9212318439 4.6662556149 -2.1006280609 C 2.2240795081 3.5312228205 -1.7104700988 C 2.8272225917 0.2018230341 0.0706433406 C 2.9423501449 -0.6496433775 -1.0327842884 C 3.8036009666 -1.7354008123 -1.0194325468 C 4.5863947571 -1.9765234658 0.0982931032 C 4.5196966828 -1.1149325109 1.1819659609 C 3.6499143381 -0.0354359108 1.1662789130 P -1.6783613516 -1.0349345273 -0.6258642795 C -0.5689106873 -2.5030476075 -0.5367275865 C -0.2748877589 -3.2277327133 -1.6904501894 C 0.7552726325 -4.1590746705 -1.7087425571 C 1.5189502454 -4.3756826623 -0.5741512052 C 1.2333715403 -3.6685960910 0.5841026552 C 0.2008115420 -2.7470806750 0.6008077441 C -2.4744317167 -0.9170064439 1.0375241308 C -2.8079412039 0.3734395754 1.4609224788 C -3.2537097529 0.6167413493 2.7504935828 C -3.3951177543 -0.4380121670 3.6381901106 C -3.1142614893 -1.7293420798 3.2202373957 C -2.6605474839 -1.9656080369 1.9315714392 C -3.0687655212 -1.6196974752 -1.6806803384 C -3.6375271790 -2.8835128210 -1.5570782463 C -4.7083255501 -3.2574212138 -2.3520824783 C -5.2303479883 -2.3683456098 -3.2813915836 C -4.6740476608 -1.1067409224 -3.4122889046 C -3.5992301174 -0.7383574256 -2.6149901786 H 0.4645056119 3.8116627793 1.4233858841 H -0.6658461508 4.0821344109 3.5800801832 H -0.8889493093 2.1584195896 5.1225463457 H 0.0817792899 -0.0270558915 4.4931691307 H 1.2215810342 -0.2990296271 2.3477243001 H 3.4255142898 3.2128713673 1.4322898377 H 4.6555215473 5.2197717520 0.7471583137 H 4.3434504478 6.1620852603 -1.5158588505 H 2.7777619615 5.0740706085 -3.0931931686 H 1.5323972436 3.0598805497 -2.4001308621 H 2.3258489127 -0.4755780387 -1.9062694295 H 3.8612997692 -2.3909321123 -1.8788280956 H 5.2580916442 -2.8253515424 0.1227752654 H 5.1430539512 -1.2879403990 2.0501163711 H 3.6098051996 0.6153370771 2.0309532211 H -0.8420939673 -3.0538220261 -2.5966503483 H 0.9669545296 -4.7059985513 -2.6188732308 H 2.3306593230 -5.0915044514 -0.5890622854 H 1.8221509798 -3.8326454535 1.4777804622 H 0.0102580139 -2.1917026521 1.5087034093 H -2.6892519064 1.2055447859 0.7776607044 H -3.4880196322 1.6270331800 3.0603751192 H -3.7362316457 -0.2591330048 4.6500812075 H -3.2411099819 -2.5592037124 3.9039381856 H -2.4379853382 -2.9830093432 1.6347642095 H -3.2429072330 -3.5904401356 -0.8372074816 H -5.1389295781 -4.2449878070 -2.2463915661 H -6.0683282539 -2.6621562975 -3.9009867134 H -5.0743393107 -0.4081522756 -4.1360569282 H -3.1597338741 0.2470639228 -2.7246131727 -------------------------- OPTKING Finished Execution -------------------------- Structure for next step: Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: PD -0.303281047955 0.616422223786 -0.956787770308 P 1.473298644106 1.451020336229 -0.015895699232 C 0.947806190149 1.734647604737 1.727114958057 C 0.403182444252 2.961906151335 2.101474370716 C -0.245557647297 3.116445322684 3.319828740197 C -0.371151073937 2.041379025124 4.183479886371 C 0.172933942294 0.815956962560 3.829121431107 C 0.825865837956 0.667892105600 2.617776461034 C 2.393552154912 2.988737727774 -0.435380552102 C 3.278004606422 3.608850146108 0.441623864752 C 3.974131203707 4.743407686783 0.058572735610 C 3.798881671440 5.272650822997 -1.212531574462 C 2.922782037561 4.663051025481 -2.095254875353 C 2.225629699015 3.528018226560 -1.705096911694 C 2.828772785016 0.198618427076 0.076016534656 C 2.943900338705 -0.652847987825 -1.027411098690 C 3.805151163763 -1.738605426896 -1.014059357060 C 4.587944957368 -1.979728081349 0.103666297364 C 4.521246882768 -1.118137123013 1.187339159364 C 3.651464534713 -0.038640518699 1.171652111371 P -1.676811175928 -1.038139139169 -0.620491088124 C -0.567360507345 -2.506252225106 -0.531354394792 C -0.273337577726 -3.230937333717 -1.685077002290 C 0.756822817679 -4.162279294648 -1.703369369995 C 1.520500433624 -4.378887287300 -0.568778013619 C 1.234921727384 -3.671800713201 0.589475851310 C 0.202361725038 -2.750285293579 0.606180940234 C -2.472881544230 -0.920211055239 1.042897328713 C -2.806391032713 0.370234969135 1.466295678316 C -3.252159583516 0.613536743987 2.755866787357 C -3.393567585434 -0.441216776474 3.643563318679 C -3.112711319304 -1.732546694352 3.225610602179 C -2.658997312121 -1.968812652385 1.936944640624 C -3.067215351033 -1.622902089328 -1.675307151169 C -3.635977011096 -2.886717440081 -1.551705058652 C -4.706775386345 -3.260625834413 -2.346709293768 C -5.228797826620 -2.371550226891 -3.276018402699 C -4.672497496926 -1.109945534504 -3.406915724210 C -3.597679949355 -0.741562036272 -2.609616995046 H 0.466055795900 3.808458186491 1.428759083526 H -0.664295971217 4.078929819217 3.585453391087 H -0.887399130590 2.155214990295 5.127919559617 H 0.083329472438 -0.030260499400 4.498542342165 H 1.223131221208 -0.302234236053 2.353097503137 H 3.427064485492 3.209666772112 1.437663037091 H 4.657071747824 5.216567164781 0.752531510463 H 4.345000647083 6.158880676760 -1.510485662689 H 2.779312154644 5.070866020642 -3.087819987010 H 1.533947431795 3.056675953952 -2.394757677741 H 2.327399104018 -0.478782648352 -1.900896243254 H 3.862849966599 -2.394136729478 -1.873454909206 H 5.259641847121 -2.828556161293 0.128148459662 H 5.144604153619 -1.291145011853 2.055489572989 H 3.611355395996 0.612132471710 2.036326422833 H -0.840543788437 -3.057026645848 -2.591277164685 H 0.968504715663 -4.709203177549 -2.613500047351 H 2.332209514367 -5.094709079185 -0.583689093941 H 1.823701169164 -3.835850076339 1.483153661808 H 0.011808196182 -2.194907268526 1.514076609022 H -2.687701734738 1.202340182814 0.783033901204 H -3.486469463731 1.623828578627 3.065748325064 H -3.734681478132 -0.262337613617 4.655454419549 H -3.239559812378 -2.562408330199 3.909311394744 H -2.436435165547 -2.986213962733 1.640137409702 H -3.241357063481 -3.593644757474 -0.831834291120 H -5.137379416055 -4.248192431417 -2.241018381115 H -6.066778095495 -2.665360915735 -3.895613534981 H -5.072789148434 -0.411356884996 -4.130683750666 H -3.158183704291 0.243859315982 -2.719239989650 gradient() will perform analytic gradient computation. *** tstart() called on ubuntu-ubuntu *** at Sat Nov 2 10:31:56 2019 => Loading Basis Set <= Name: STO-3G Role: ORBITAL Keyword: BASIS atoms 1 entry PD line 873 file /home/ubuntu/psi4conda/share/psi4/basis/sto-3g.gbs atoms 2, 21 entry P line 167 file /home/ubuntu/psi4conda/share/psi4/basis/sto-3g.gbs atoms 3-20, 22-39 entry C line 61 file /home/ubuntu/psi4conda/share/psi4/basis/sto-3g.gbs atoms 40-69 entry H line 19 file /home/ubuntu/psi4conda/share/psi4/basis/sto-3g.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith UHF Reference 8 Threads, 7629 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- PD -0.303281047955 0.616422223786 -0.956787770308 105.903480400000 P 1.473298644106 1.451020336229 -0.015895699232 30.973761998420 C 0.947806190149 1.734647604737 1.727114958057 12.000000000000 C 0.403182444252 2.961906151335 2.101474370716 12.000000000000 C -0.245557647297 3.116445322684 3.319828740197 12.000000000000 C -0.371151073937 2.041379025124 4.183479886371 12.000000000000 C 0.172933942294 0.815956962560 3.829121431107 12.000000000000 C 0.825865837956 0.667892105600 2.617776461034 12.000000000000 C 2.393552154912 2.988737727774 -0.435380552102 12.000000000000 C 3.278004606422 3.608850146108 0.441623864752 12.000000000000 C 3.974131203707 4.743407686783 0.058572735610 12.000000000000 C 3.798881671440 5.272650822997 -1.212531574462 12.000000000000 C 2.922782037561 4.663051025481 -2.095254875353 12.000000000000 C 2.225629699015 3.528018226560 -1.705096911694 12.000000000000 C 2.828772785016 0.198618427076 0.076016534656 12.000000000000 C 2.943900338705 -0.652847987825 -1.027411098690 12.000000000000 C 3.805151163763 -1.738605426896 -1.014059357060 12.000000000000 C 4.587944957368 -1.979728081349 0.103666297364 12.000000000000 C 4.521246882768 -1.118137123013 1.187339159364 12.000000000000 C 3.651464534713 -0.038640518699 1.171652111371 12.000000000000 P -1.676811175928 -1.038139139169 -0.620491088124 30.973761998420 C -0.567360507345 -2.506252225106 -0.531354394792 12.000000000000 C -0.273337577726 -3.230937333717 -1.685077002290 12.000000000000 C 0.756822817679 -4.162279294648 -1.703369369995 12.000000000000 C 1.520500433624 -4.378887287300 -0.568778013619 12.000000000000 C 1.234921727384 -3.671800713201 0.589475851310 12.000000000000 C 0.202361725038 -2.750285293579 0.606180940234 12.000000000000 C -2.472881544230 -0.920211055239 1.042897328713 12.000000000000 C -2.806391032713 0.370234969135 1.466295678316 12.000000000000 C -3.252159583516 0.613536743987 2.755866787357 12.000000000000 C -3.393567585434 -0.441216776474 3.643563318679 12.000000000000 C -3.112711319304 -1.732546694352 3.225610602179 12.000000000000 C -2.658997312121 -1.968812652385 1.936944640624 12.000000000000 C -3.067215351033 -1.622902089328 -1.675307151169 12.000000000000 C -3.635977011096 -2.886717440081 -1.551705058652 12.000000000000 C -4.706775386345 -3.260625834413 -2.346709293768 12.000000000000 C -5.228797826620 -2.371550226891 -3.276018402699 12.000000000000 C -4.672497496926 -1.109945534504 -3.406915724210 12.000000000000 C -3.597679949355 -0.741562036272 -2.609616995046 12.000000000000 H 0.466055795900 3.808458186491 1.428759083526 1.007825032230 H -0.664295971217 4.078929819217 3.585453391087 1.007825032230 H -0.887399130590 2.155214990295 5.127919559617 1.007825032230 H 0.083329472438 -0.030260499400 4.498542342165 1.007825032230 H 1.223131221208 -0.302234236053 2.353097503137 1.007825032230 H 3.427064485492 3.209666772112 1.437663037091 1.007825032230 H 4.657071747824 5.216567164781 0.752531510463 1.007825032230 H 4.345000647083 6.158880676760 -1.510485662689 1.007825032230 H 2.779312154644 5.070866020642 -3.087819987010 1.007825032230 H 1.533947431795 3.056675953952 -2.394757677741 1.007825032230 H 2.327399104018 -0.478782648352 -1.900896243254 1.007825032230 H 3.862849966599 -2.394136729478 -1.873454909206 1.007825032230 H 5.259641847121 -2.828556161293 0.128148459662 1.007825032230 H 5.144604153619 -1.291145011853 2.055489572989 1.007825032230 H 3.611355395996 0.612132471710 2.036326422833 1.007825032230 H -0.840543788437 -3.057026645848 -2.591277164685 1.007825032230 H 0.968504715663 -4.709203177549 -2.613500047351 1.007825032230 H 2.332209514367 -5.094709079185 -0.583689093941 1.007825032230 H 1.823701169164 -3.835850076339 1.483153661808 1.007825032230 H 0.011808196182 -2.194907268526 1.514076609022 1.007825032230 H -2.687701734738 1.202340182814 0.783033901204 1.007825032230 H -3.486469463731 1.623828578627 3.065748325064 1.007825032230 H -3.734681478132 -0.262337613617 4.655454419549 1.007825032230 H -3.239559812378 -2.562408330199 3.909311394744 1.007825032230 H -2.436435165547 -2.986213962733 1.640137409702 1.007825032230 H -3.241357063481 -3.593644757474 -0.831834291120 1.007825032230 H -5.137379416055 -4.248192431417 -2.241018381115 1.007825032230 H -6.066778095495 -2.665360915735 -3.895613534981 1.007825032230 H -5.072789148434 -0.411356884996 -4.130683750666 1.007825032230 H -3.158183704291 0.243859315982 -2.719239989650 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.00379 B = 0.00227 C = 0.00211 [cm^-1] Rotational constants: A = 113.58076 B = 68.03762 C = 63.31180 [MHz] Nuclear repulsion = 6016.138213934657870 Charge = 0 Multiplicity = 1 Electrons = 322 Nalpha = 161 Nbeta = 161 ==> Algorithm <== SCF Algorithm Type is DIRECT. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is READ. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: STO-3G Blend: STO-3G Number of shells: 159 Number of basis function: 255 Number of Cartesian functions: 257 Spherical Harmonics?: true Max angular momentum: 2 => Loading Basis Set <= Name: (STO-3G AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1 entry PD line 4263 file /home/ubuntu/psi4conda/share/psi4/basis/def2-svp-jkfit.gbs atoms 2, 21 entry P line 825 file /home/ubuntu/psi4conda/share/psi4/basis/def2-svp-jkfit.gbs atoms 3-20, 22-39 entry C line 203 file /home/ubuntu/psi4conda/share/psi4/basis/def2-svp-jkfit.gbs atoms 40-69 entry H line 23 file /home/ubuntu/psi4conda/share/psi4/basis/def2-svp-jkfit.gbs => Loading Basis Set <= Name: STO-3G Role: ORBITAL Keyword: BASIS atoms 1 entry PD line 873 file /home/ubuntu/psi4conda/share/psi4/basis/sto-3g.gbs atoms 2, 21 entry P line 167 file /home/ubuntu/psi4conda/share/psi4/basis/sto-3g.gbs atoms 3-20, 22-39 entry C line 61 file /home/ubuntu/psi4conda/share/psi4/basis/sto-3g.gbs atoms 40-69 entry H line 19 file /home/ubuntu/psi4conda/share/psi4/basis/sto-3g.gbs Reading orbitals from file 180, no projection. Starting with a DF guess... ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 255 255 0 0 0 0 ------------------------------------------------------- Total 255 255 161 161 161 0 ------------------------------------------------------- ==> Integral Setup <== DFHelper Memory: AOs need 1.524 GiB; user supplied 5.588 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 8 Memory [MiB]: 5722 Algorithm: Core Schwarz Cutoff: 1E-12 Mask sparsity (%): 23.1819 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (STO-3G AUX) Blend: DEF2-SVP-JKFIT Number of shells: 1205 Number of basis function: 3751 Number of Cartesian functions: 4498 Spherical Harmonics?: true Max angular momentum: 6 Minimum eigenvalue in the overlap matrix is 1.6791780918E-01. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-UHF iter 0: -6962.43397547259883 -6.96243e+03 3.02599e-03 @DF-UHF iter 1: -6962.51273308947202 -7.87576e-02 3.92871e-04 DIIS @DF-UHF iter 2: -6962.51860091776325 -5.86783e-03 2.46654e-04 DIIS @DF-UHF iter 3: -6962.52279178045137 -4.19086e-03 1.03996e-04 DIIS @DF-UHF iter 4: -6962.52499328922204 -2.20151e-03 7.24087e-05 DIIS @DF-UHF iter 5: -6962.52673502819016 -1.74174e-03 6.31359e-05 DIIS @DF-UHF iter 6: -6962.52979326485729 -3.05824e-03 4.96353e-05 DIIS @DF-UHF iter 7: -6962.53141427811352 -1.62101e-03 3.74858e-05 DIIS @DF-UHF iter 8: -6962.53252364549189 -1.10937e-03 2.58769e-05 DIIS @DF-UHF iter 9: -6962.53316158153029 -6.37936e-04 1.46309e-05 DIIS @DF-UHF iter 10: -6962.53336982743713 -2.08246e-04 7.83176e-06 DIIS @DF-UHF iter 11: -6962.53340914360160 -3.93162e-05 4.28250e-06 DIIS @DF-UHF iter 12: -6962.53341743603232 -8.29243e-06 2.55809e-06 DIIS @DF-UHF iter 13: -6962.53342018639887 -2.75037e-06 2.05795e-06 DIIS @DF-UHF iter 14: -6962.53342167450319 -1.48810e-06 2.13956e-06 DIIS @DF-UHF iter 15: -6962.53342108054494 5.93958e-07 1.99967e-06 DIIS @DF-UHF iter 16: -6962.53342078218338 2.98362e-07 1.72453e-06 DIIS @DF-UHF iter 17: -6962.53342130667443 -5.24491e-07 1.50048e-06 DIIS @DF-UHF iter 18: -6962.53342258383782 -1.27716e-06 1.09462e-06 DIIS @DF-UHF iter 19: -6962.53342358278314 -9.98945e-07 8.08454e-07 DIIS @DF-UHF iter 20: -6962.53342390043690 -3.17654e-07 8.05177e-07 DIIS @DF-UHF iter 21: -6962.53342394018182 -3.97449e-08 8.17138e-07 DIIS @DF-UHF iter 22: -6962.53342377660738 1.63574e-07 6.53716e-07 DIIS @DF-UHF iter 23: -6962.53342362532567 1.51282e-07 5.02617e-07 DIIS @DF-UHF iter 24: -6962.53342360444731 2.08784e-08 3.98292e-07 DIIS @DF-UHF iter 25: -6962.53342363689080 -3.24435e-08 3.15694e-07 DIIS @DF-UHF iter 26: -6962.53342364763375 -1.07430e-08 2.57205e-07 DIIS @DF-UHF iter 27: -6962.53342364878699 -1.15324e-09 2.24273e-07 DIIS @DF-UHF iter 28: -6962.53342365696153 -8.17454e-09 2.16737e-07 DIIS @DF-UHF iter 29: -6962.53342366148354 -4.52201e-09 2.19917e-07 DIIS @DF-UHF iter 30: -6962.53342363980119 2.16824e-08 1.83902e-07 DIIS @DF-UHF iter 31: -6962.53342362986587 9.93532e-09 1.42482e-07 DIIS @DF-UHF iter 32: -6962.53342362608237 3.78350e-09 1.24376e-07 DIIS @DF-UHF iter 33: -6962.53342362867261 -2.59024e-09 1.11161e-07 DIIS @DF-UHF iter 34: -6962.53342363070988 -2.03727e-09 1.09161e-07 DIIS @DF-UHF iter 35: -6962.53342363281263 -2.10275e-09 1.20535e-07 DIIS @DF-UHF iter 36: -6962.53342362678086 6.03177e-09 9.14580e-08 DIIS @DF-UHF iter 37: -6962.53342362489275 1.88811e-09 8.30188e-08 DIIS @DF-UHF iter 38: -6962.53342362510739 -2.14641e-10 8.56247e-08 DIIS @DF-UHF iter 39: -6962.53342362401600 1.09139e-09 8.14438e-08 DIIS @DF-UHF iter 40: -6962.53342362294279 1.07320e-09 7.46683e-08 DIIS @DF-UHF iter 41: -6962.53342362356125 -6.18456e-10 6.87618e-08 DIIS @DF-UHF iter 42: -6962.53342362443800 -8.76753e-10 6.28238e-08 DIIS @DF-UHF iter 43: -6962.53342362523108 -7.93079e-10 6.15991e-08 DIIS @DF-UHF iter 44: -6962.53342362656986 -1.33878e-09 6.19005e-08 DIIS @DF-UHF iter 45: -6962.53342362603507 5.34783e-10 6.13885e-08 DIIS @DF-UHF iter 46: -6962.53342362597323 6.18456e-11 6.23486e-08 DIIS @DF-UHF iter 47: -6962.53342362547482 4.98403e-10 6.06296e-08 DIIS @DF-UHF iter 48: -6962.53342362518015 2.94676e-10 5.92103e-08 DIIS @DF-UHF iter 49: -6962.53342362505646 1.23691e-10 5.88517e-08 DIIS @DF-UHF iter 50: -6962.53342362496915 8.73115e-11 5.88035e-08 DIIS @DF-UHF iter 51: -6962.53342362501280 -4.36557e-11 5.89960e-08 DIIS @DF-UHF iter 52: -6962.53342362495096 6.18456e-11 5.89134e-08 DIIS @DF-UHF iter 53: -6962.53342362499461 -4.36557e-11 5.89346e-08 DIIS @DF-UHF iter 54: -6962.53342362527474 -2.80124e-10 5.90428e-08 DIIS @DF-UHF iter 55: -6962.53342362567128 -3.96540e-10 5.93775e-08 DIIS @DF-UHF iter 56: -6962.53342362493640 7.34872e-10 5.73689e-08 DIIS @DF-UHF iter 57: -6962.53342362413605 8.00355e-10 5.50040e-08 DIIS @DF-UHF iter 58: -6962.53342362439435 -2.58296e-10 5.10222e-08 DIIS @DF-UHF iter 59: -6962.53342362574404 -1.34969e-09 4.93721e-08 DIIS @DF-UHF iter 60: -6962.53342362654075 -7.96717e-10 4.93126e-08 DIIS @DF-UHF iter 61: -6962.53342362598778 5.52973e-10 4.94026e-08 DIIS @DF-UHF iter 62: -6962.53342362644617 -4.58385e-10 4.58693e-08 DIIS @DF-UHF iter 63: -6962.53342362679541 -3.49246e-10 4.34817e-08 DIIS @DF-UHF iter 64: -6962.53342362701733 -2.21917e-10 4.06046e-08 DIIS @DF-UHF iter 65: -6962.53342362773401 -7.16682e-10 3.69106e-08 DIIS @DF-UHF iter 66: -6962.53342362839976 -6.65750e-10 3.57140e-08 DIIS @DF-UHF iter 67: -6962.53342362875628 -3.56522e-10 3.56259e-08 DIIS @DF-UHF iter 68: -6962.53342362881085 -5.45697e-11 3.57184e-08 DIIS @DF-UHF iter 69: -6962.53342362869444 1.16415e-10 3.56005e-08 DIIS @DF-UHF iter 70: -6962.53342362885815 -1.63709e-10 3.56603e-08 DIIS @DF-UHF iter 71: -6962.53342362887270 -1.45519e-11 3.56619e-08 DIIS @DF-UHF iter 72: -6962.53342362884359 2.91038e-11 3.58368e-08 DIIS @DF-UHF iter 73: -6962.53342362859621 2.47383e-10 3.53851e-08 DIIS @DF-UHF iter 74: -6962.53342362879994 -2.03727e-10 3.53167e-08 DIIS @DF-UHF iter 75: -6962.53342362873445 6.54836e-11 3.56797e-08 DIIS @DF-UHF iter 76: -6962.53342362913099 -3.96540e-10 3.49590e-08 DIIS @DF-UHF iter 77: -6962.53342362958574 -4.54747e-10 3.41789e-08 DIIS @DF-UHF iter 78: -6962.53342363017509 -5.89353e-10 3.38739e-08 DIIS @DF-UHF iter 79: -6962.53342363021147 -3.63798e-11 3.38197e-08 DIIS @DF-UHF iter 80: -6962.53342363014235 6.91216e-11 3.39409e-08 DIIS @DF-UHF iter 81: -6962.53342363021147 -6.91216e-11 3.36065e-08 DIIS @DF-UHF iter 82: -6962.53342363029151 -8.00355e-11 3.34910e-08 DIIS @DF-UHF iter 83: -6962.53342363040792 -1.16415e-10 3.34338e-08 DIIS @DF-UHF iter 84: -6962.53342363044430 -3.63798e-11 3.35321e-08 DIIS @DF-UHF iter 85: -6962.53342363053162 -8.73115e-11 3.36536e-08 DIIS @DF-UHF iter 86: -6962.53342363038246 1.49157e-10 3.36026e-08 DIIS @DF-UHF iter 87: -6962.53342362974945 6.33008e-10 3.28552e-08 DIIS @DF-UHF iter 88: -6962.53342362930562 4.43833e-10 3.25675e-08 DIIS @DF-UHF iter 89: -6962.53342362986587 -5.60249e-10 3.25190e-08 DIIS @DF-UHF iter 90: -6962.53342363002957 -1.63709e-10 3.26572e-08 DIIS @DF-UHF iter 91: -6962.53342363004049 -1.09139e-11 3.24050e-08 DIIS @DF-UHF iter 92: -6962.53342362994954 9.09495e-11 3.22369e-08 DIIS @DF-UHF iter 93: -6962.53342363025877 -3.09228e-10 3.24066e-08 DIIS @DF-UHF iter 94: -6962.53342363022239 3.63798e-11 3.20328e-08 DIIS @DF-UHF iter 95: -6962.53342363044794 -2.25555e-10 3.20975e-08 DIIS @DF-UHF iter 96: -6962.53342363051706 -6.91216e-11 3.23420e-08 DIIS @DF-UHF iter 97: -6962.53342363067713 -1.60071e-10 3.20134e-08 DIIS @DF-UHF iter 98: -6962.53342363106640 -3.89264e-10 3.11934e-08 DIIS @DF-UHF iter 99: -6962.53342363172123 -6.54836e-10 3.11501e-08 DIIS @DF-UHF iter 100: -6962.53342363180491 -8.36735e-11 3.11146e-08 DIIS @DF-UHF iter 101: -6962.53342363234333 -5.38421e-10 3.10567e-08 DIIS @DF-UHF iter 102: -6962.53342363218690 1.56433e-10 3.09515e-08 DIIS @DF-UHF iter 103: -6962.53342363192860 2.58296e-10 3.06748e-08 DIIS @DF-UHF iter 104: -6962.53342363180491 1.23691e-10 3.10899e-08 DIIS @DF-UHF iter 105: -6962.53342363229240 -4.87489e-10 3.01254e-08 DIIS @DF-UHF iter 106: -6962.53342363330739 -1.01500e-09 2.87854e-08 DIIS @DF-UHF iter 107: -6962.53342363541014 -2.10275e-09 2.69493e-08 DIIS @DF-UHF iter 108: -6962.53342363558841 -1.78261e-10 2.71611e-08 DIIS @DF-UHF iter 109: -6962.53342363561751 -2.91038e-11 2.73989e-08 DIIS @DF-UHF iter 110: -6962.53342363604315 -4.25644e-10 2.65801e-08 DIIS @DF-UHF iter 111: -6962.53342363637057 -3.27418e-10 2.63166e-08 DIIS @DF-UHF iter 112: -6962.53342363644697 -7.63976e-11 2.67752e-08 DIIS @DF-UHF iter 113: -6962.53342363576303 6.83940e-10 2.55084e-08 DIIS @DF-UHF iter 114: -6962.53342363570846 5.45697e-11 2.52225e-08 DIIS @DF-UHF iter 115: -6962.53342363543561 2.72848e-10 2.50852e-08 DIIS @DF-UHF iter 116: -6962.53342363536649 6.91216e-11 2.50940e-08 DIIS @DF-UHF iter 117: -6962.53342363545016 -8.36735e-11 2.49295e-08 DIIS @DF-UHF iter 118: -6962.53342363569391 -2.43745e-10 2.52913e-08 DIIS @DF-UHF iter 119: -6962.53342363571937 -2.54659e-11 2.46075e-08 DIIS @DF-UHF iter 120: -6962.53342363562115 9.82254e-11 2.38478e-08 DIIS @DF-UHF iter 121: -6962.53342363580305 -1.81899e-10 2.34131e-08 DIIS @DF-UHF iter 122: -6962.53342363569755 1.05501e-10 2.34000e-08 DIIS @DF-UHF iter 123: -6962.53342363603224 -3.34694e-10 2.37573e-08 DIIS @DF-UHF iter 124: -6962.53342363557385 4.58385e-10 2.33427e-08 DIIS @DF-UHF iter 125: -6962.53342363552656 4.72937e-11 2.33381e-08 DIIS @DF-UHF iter 126: -6962.53342363533011 1.96451e-10 2.35237e-08 DIIS @DF-UHF iter 127: -6962.53342363571937 -3.89264e-10 2.30181e-08 DIIS @DF-UHF iter 128: -6962.53342363557385 1.45519e-10 2.29165e-08 DIIS @DF-UHF iter 129: -6962.53342363568299 -1.09139e-10 2.30609e-08 DIIS @DF-UHF iter 130: -6962.53342363575211 -6.91216e-11 2.25830e-08 DIIS @DF-UHF iter 131: -6962.53342363580668 -5.45697e-11 2.24318e-08 DIIS @DF-UHF iter 132: -6962.53342363606498 -2.58296e-10 2.26673e-08 DIIS @DF-UHF iter 133: -6962.53342363572665 3.38332e-10 2.20885e-08 DIIS @DF-UHF iter 134: -6962.53342363611227 -3.85626e-10 1.97024e-08 DIIS @DF-UHF iter 135: -6962.53342363646880 -3.56522e-10 1.87721e-08 DIIS @DF-UHF iter 136: -6962.53342363695992 -4.91127e-10 1.86604e-08 DIIS @DF-UHF iter 137: -6962.53342363707998 -1.20053e-10 1.86876e-08 DIIS @DF-UHF iter 138: -6962.53342363708362 -3.63798e-12 1.85029e-08 DIIS @DF-UHF iter 139: -6962.53342363758566 -5.02041e-10 1.81743e-08 DIIS @DF-UHF iter 140: -6962.53342363749471 9.09495e-11 1.81017e-08 DIIS @DF-UHF iter 141: -6962.53342363757110 -7.63976e-11 1.82619e-08 DIIS @DF-UHF iter 142: -6962.53342363749471 7.63976e-11 1.74178e-08 DIIS @DF-UHF iter 143: -6962.53342363812044 -6.25732e-10 1.45875e-08 DIIS @DF-UHF iter 144: -6962.53342363847332 -3.52884e-10 1.33342e-08 DIIS @DF-UHF iter 145: -6962.53342363856063 -8.73115e-11 1.24651e-08 DIIS @DF-UHF iter 146: -6962.53342363858246 -2.18279e-11 1.21541e-08 DIIS @DF-UHF iter 147: -6962.53342363856791 1.45519e-11 1.19665e-08 DIIS @DF-UHF iter 148: -6962.53342363858246 -1.45519e-11 1.20358e-08 DIIS @DF-UHF iter 149: -6962.53342363852425 5.82077e-11 1.19447e-08 DIIS @DF-UHF iter 150: -6962.53342363845150 7.27596e-11 1.18268e-08 DIIS @DF-UHF iter 151: -6962.53342363845877 -7.27596e-12 1.18596e-08 DIIS @DF-UHF iter 152: -6962.53342363844786 1.09139e-11 1.18117e-08 DIIS @DF-UHF iter 153: -6962.53342363842239 2.54659e-11 1.18217e-08 DIIS @DF-UHF iter 154: -6962.53342363847696 -5.45697e-11 1.17849e-08 DIIS @DF-UHF iter 155: -6962.53342363849879 -2.18279e-11 1.18579e-08 DIIS @DF-UHF iter 156: -6962.53342363844058 5.82077e-11 1.16416e-08 DIIS @DF-UHF iter 157: -6962.53342363842603 1.45519e-11 1.14469e-08 DIIS @DF-UHF iter 158: -6962.53342363845513 -2.91038e-11 1.11668e-08 DIIS @DF-UHF iter 159: -6962.53342363845150 3.63798e-12 1.11398e-08 DIIS @DF-UHF iter 160: -6962.53342363846605 -1.45519e-11 1.12358e-08 DIIS @DF-UHF iter 161: -6962.53342363840420 6.18456e-11 1.10343e-08 DIIS @DF-UHF iter 162: -6962.53342363837146 3.27418e-11 1.10488e-08 DIIS @DF-UHF iter 163: -6962.53342363835327 1.81899e-11 1.08416e-08 DIIS @DF-UHF iter 164: -6962.53342363834236 1.09139e-11 1.06791e-08 DIIS @DF-UHF iter 165: -6962.53342363836055 -1.81899e-11 1.06707e-08 DIIS @DF-UHF iter 166: -6962.53342363837146 -1.09139e-11 1.06696e-08 DIIS @DF-UHF iter 167: -6962.53342363834599 2.54659e-11 1.06151e-08 DIIS @DF-UHF iter 168: -6962.53342363835327 -7.27596e-12 1.06798e-08 DIIS @DF-UHF iter 169: -6962.53342363834963 3.63798e-12 1.06725e-08 DIIS @DF-UHF iter 170: -6962.53342363836782 -1.81899e-11 1.07293e-08 DIIS @DF-UHF iter 171: -6962.53342363834963 1.81899e-11 1.06565e-08 DIIS @DF-UHF iter 172: -6962.53342363832053 2.91038e-11 1.07398e-08 DIIS @DF-UHF iter 173: -6962.53342363838965 -6.91216e-11 1.06590e-08 DIIS @DF-UHF iter 174: -6962.53342363840056 -1.09139e-11 1.04779e-08 DIIS @DF-UHF iter 175: -6962.53342363836782 3.27418e-11 1.01426e-08 DIIS @DF-UHF iter 176: -6962.53342363838601 -1.81899e-11 9.93809e-09 DIIS DF guess converged. ==> DirectJK: Integral-Direct J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No Integrals threads: 8 Schwarz Cutoff: 1E-12 @UHF iter 177: -6926.94153458306755 -6.92694e+03 2.26680e-03 DIIS @UHF iter 178: -6926.96033701549823 -1.88024e-02 2.34849e-04 DIIS @UHF iter 179: -6926.96261521413908 -2.27820e-03 1.10878e-04 DIIS @UHF iter 180: -6926.96398769703228 -1.37248e-03 7.25011e-05 DIIS @UHF iter 181: -6926.96510150004542 -1.11380e-03 5.25373e-05 DIIS @UHF iter 182: -6926.96626077451947 -1.15927e-03 4.14985e-05 DIIS @UHF iter 183: -6926.96781518452917 -1.55441e-03 2.84586e-05 DIIS @UHF iter 184: -6926.96881304586714 -9.97861e-04 1.86449e-05 DIIS @UHF iter 185: -6926.96922352854745 -4.10483e-04 9.93893e-06 DIIS @UHF iter 186: -6926.96932941685009 -1.05888e-04 3.74592e-06 DIIS @UHF iter 187: -6926.96933409878329 -4.68193e-06 2.25416e-06 DIIS @UHF iter 188: -6926.96933626719692 -2.16841e-06 1.62748e-06 DIIS @UHF iter 189: -6926.96933790192998 -1.63473e-06 1.55040e-06 DIIS @UHF iter 190: -6926.96933801693012 -1.15000e-07 1.59945e-06 DIIS @UHF iter 191: -6926.96933749857271 5.18357e-07 1.18428e-06 DIIS @UHF iter 192: -6926.96933763053676 -1.31964e-07 9.96884e-07 DIIS @UHF iter 193: -6926.96933777903905 -1.48502e-07 5.64404e-07 DIIS @UHF iter 194: -6926.96933794676079 -1.67722e-07 4.26129e-07 DIIS @UHF iter 195: -6926.96933806010929 -1.13349e-07 3.13946e-07 DIIS @UHF iter 196: -6926.96933814938529 -8.92760e-08 1.74059e-07 DIIS @UHF iter 197: -6926.96933816902674 -1.96414e-08 1.42788e-07 DIIS @UHF iter 198: -6926.96933817468016 -5.65342e-09 1.43817e-07 DIIS @UHF iter 199: -6926.96933817180980 2.87037e-09 1.38246e-07 DIIS @UHF iter 200: -6926.96933816083038 1.09794e-08 1.08484e-07 DIIS @UHF iter 201: -6926.96933815602824 4.80213e-09 9.52621e-08 DIIS @UHF iter 202: -6926.96933815646844 -4.40195e-10 1.00612e-07 DIIS @UHF iter 203: -6926.96933815529701 1.17143e-09 9.41964e-08 DIIS @UHF iter 204: -6926.96933815233206 2.96495e-09 8.52840e-08 DIIS @UHF iter 205: -6926.96933815180819 5.23869e-10 7.58286e-08 DIIS @UHF iter 206: -6926.96933815205921 -2.51021e-10 6.99939e-08 DIIS @UHF iter 207: -6926.96933815338343 -1.32422e-09 6.73288e-08 DIIS @UHF iter 208: -6926.96933815484590 -1.46247e-09 6.71467e-08 DIIS @UHF iter 209: -6926.96933815444208 4.03816e-10 6.71358e-08 DIIS @UHF iter 210: -6926.96933815434386 9.82254e-11 6.62223e-08 DIIS @UHF iter 211: -6926.96933815492957 -5.85715e-10 6.29697e-08 DIIS @UHF iter 212: -6926.96933815516604 -2.36469e-10 6.37149e-08 DIIS @UHF iter 213: -6926.96933815433295 8.33097e-10 6.09831e-08 DIIS @UHF iter 214: -6926.96933815347438 8.58563e-10 5.48956e-08 DIIS @UHF iter 215: -6926.96933815240845 1.06593e-09 4.41648e-08 DIIS @UHF iter 216: -6926.96933815205557 3.52884e-10 3.98725e-08 DIIS @UHF iter 217: -6926.96933815177545 2.80124e-10 3.48691e-08 DIIS @UHF iter 218: -6926.96933815177181 3.63798e-12 3.32072e-08 DIIS @UHF iter 219: -6926.96933815186640 -9.45874e-11 3.32829e-08 DIIS @UHF iter 220: -6926.96933815181183 5.45697e-11 3.32300e-08 DIIS @UHF iter 221: -6926.96933815165175 1.60071e-10 3.30237e-08 DIIS @UHF iter 222: -6926.96933815156808 8.36735e-11 3.35676e-08 DIIS @UHF iter 223: -6926.96933815140073 1.67347e-10 3.14174e-08 DIIS @UHF iter 224: -6926.96933815139346 7.27596e-12 2.86405e-08 DIIS @UHF iter 225: -6926.96933815110242 2.91038e-10 2.54557e-08 DIIS @UHF iter 226: -6926.96933815110606 -3.63798e-12 2.55939e-08 DIIS @UHF iter 227: -6926.96933815122611 -1.20053e-10 2.52062e-08 DIIS