----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.6.1 release Git: Rev {HEAD} 5b9f6e3 D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O'Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. 152(18) 184108 (2020). https://doi.org/10.1063/5.0006002 Additional Code Authors E. T. Seidl, C. L. Janssen, E. F. Valeev, M. L. Leininger, J. F. Gonthier, R. M. Richard, H. R. McAlexander, M. Saitow, X. Wang, P. Verma, M. H. Lechner, and A. Jiang Previous Authors, Complete List of Code Contributors, and Citations for Specific Modules https://github.com/psi4/psi4/blob/master/codemeta.json https://github.com/psi4/psi4/graphs/contributors http://psicode.org/psi4manual/master/introduction.html#citing-psifour ----------------------------------------------------------------------- Psi4 started on: Saturday, 08 October 2022 05:59PM Process ID: 13952 Host: herschbach7 PSIDATADIR: /home/xiejt/Packages/psi4-1.6/share/psi4 Memory: 500.0 MiB Threads: 20 ==> Input File <== -------------------------------------------------------------------------- memory 9 Gb molecule water_dimer { 0 1 C 5.89968457513567 1.18406371178672 3.71274372353052 H 5.56015004950384 0.28309650941298 4.23805964085706 C 7.42083755539565 1.07078650174409 3.63282324233019 C 8.27966863672812 2.09918314450945 3.07923707983045 C 7.93250300908219 3.32321444812682 2.47797886407045 H 6.89383428011422 3.62134825270381 2.39377633861517 C 8.94058826205177 4.15066220738721 1.96929317804728 H 8.67813202559140 5.09433855800527 1.49478137056328 C 10.28310111065966 3.76983610346256 2.06432160523020 H 11.05650250209289 4.41260316414213 1.66031622250478 C 10.61749126240984 2.55061572052311 2.68533182206992 C 11.92190682953097 1.97734785357071 2.94333893875554 C 5.42941125019731 2.39800958766892 4.56109091664314 H 5.94841145616380 2.44106386196438 5.52518224140817 H 4.35237067182115 2.31165458837404 4.75938015331002 H 5.59499823644658 3.35353947573881 4.05126249050181 C 5.19569520496070 1.17658296156935 2.32842401485392 H 5.46727160280138 2.04690684542923 1.71965031480196 H 4.10629023300365 1.19357931264850 2.46959315748062 H 5.44440351637847 0.27640142860500 1.75520735097389 C 13.49033727548381 4.02297811508792 3.15711692528785 H 12.82165301232273 4.79663934420720 2.76353299201187 H 14.52107935562727 4.33858751082005 2.94495222015820 H 13.36343037906540 3.99520769161803 4.24392090496403 C 13.37425451581804 2.71376715163413 0.96900393706923 H 13.21287884959468 1.73725901921093 0.49916881299041 H 14.38617465471394 3.05309073360199 0.70799252394681 H 12.66198709211197 3.41837469512374 0.52413373878572 C 7.44068842264555 -1.17754070869265 4.56970531565146 C 7.16668307806888 -1.36734399639644 5.94918247901362 C 6.60462291045300 -2.59181067304659 6.35094671861457 H 6.38856955118611 -2.75537345974885 7.40568516060076 C 6.32034382935770 -3.60065019358169 5.43400208101559 H 5.88939157743243 -4.54282751141807 5.77008816069930 C 6.58907922333079 -3.39661870657669 4.07850855809046 H 6.35671295124053 -4.18841693114048 3.36988599518360 C 7.14617479949426 -2.19556777137121 3.61555604313069 C 7.43830933601533 -0.29245427536068 7.00913774653397 H 7.92595461873100 0.55293339291778 6.50848489716024 C 6.12189032834582 0.22271169765643 7.64731396776216 H 5.41092379044317 0.57769886662064 6.89228874867034 H 6.33045153762151 1.05296419523620 8.33641089509445 H 5.62481235542985 -0.56987046209523 8.22308730409130 C 8.39876695265768 -0.78710727106416 8.11935546158530 H 8.63131565243714 0.03487555056564 8.81020725362465 H 9.33917790990906 -1.16277146164842 7.70382030656161 H 7.94630339145984 -1.59619848710621 8.70874442643353 C 7.45985690214854 -2.00970203364640 2.12330177028273 C 8.93871339739257 -2.33960036296640 1.81255716364010 C 13.05647806878896 0.14768850146522 4.08695975165011 C 13.23220338673455 2.63344062541399 2.51437301478401 H 14.03030198918922 1.97064628148284 2.86998866520138 C 13.58702360735483 0.51217531611869 5.35800369285701 C 14.70645051208473 -0.18818203321983 5.83660920070684 H 15.12021622117950 0.07425059038669 6.80898450471138 C 15.30050284634208 -1.21295415802094 5.10136752475757 H 16.16936571885850 -1.73928943297138 5.49433729562923 C 14.76566911625089 -1.56312671429231 3.86318462284509 H 15.22695086201805 -2.36872713294898 3.29373595126597 C 13.64160325360688 -0.90701522440906 3.33496546228144 C 12.97713211089684 1.60987465938390 6.24123270464011 H 12.22393287769761 2.14204487196798 5.64932178941489 C 14.02870822210305 2.64722801542958 6.71018239032151 H 14.74028360885609 2.20899029348232 7.42250129130127 H 13.53188817607197 3.48461723136489 7.21929657386493 H 14.60812771343279 3.05308441364129 5.87207396633905 C 12.24393707029749 1.01136018366849 7.46844954571422 H 11.44377008944704 0.33078086077011 7.16189758540504 H 11.79711758171272 1.81360023984069 8.07245284674344 H 12.93804563332217 0.45226758101216 8.11073968819508 C 13.09393844558653 -1.36928368996767 1.97951448759130 H 12.20892253813089 -0.76222229173711 1.75037031898861 C 14.11709065493304 -1.15976005280529 0.83440147353562 H 14.46772804247578 -0.12222050546372 0.78525116211587 H 13.66500921418985 -1.41372303830573 -0.13456159332981 H 14.99904674195277 -1.80097050565341 0.96704830061888 C 12.64352219248304 -2.85158274816956 2.02114912482366 H 13.49825230286875 -3.52237372778553 2.18097433767073 H 12.17303586214783 -3.13472970952751 1.06957710454400 H 11.92405684868188 -3.03224230509165 2.82742601133519 N 8.11580363176237 0.01669258810865 4.10521963810883 N 9.61185728615464 1.73929009971305 3.18128551189255 N 11.85173724346372 0.80171730655405 3.60623586071425 Fe 10.06069288810432 0.08392715317664 3.90704360607187 C 6.52358146240123 -2.79980985430112 1.18132183964657 H 6.69120719039145 -3.88330949617984 1.24177532093640 H 6.70903946949588 -2.50208170689111 0.14071309919792 H 5.46600971684962 -2.60879915117520 1.40569271757621 H 9.14897998162658 -2.21485717123673 0.74140573258206 H 9.18828635971144 -3.36927910954102 2.10012763641991 H 9.62042868838285 -1.66374853915919 2.36072069574338 H 7.32199212234070 -0.94737346015086 1.88593174717872 -- 0 1 N 10.50981644659433 -1.28037208047420 5.00219020944169 N 10.79540608241479 -2.14441086931593 5.67777241293229 units angstrom no_reorient symmetry c1 } basis { assign W aug-cc-pvdz-pp assign Fe aug-cc-pvdz assign Re aug-cc-pvdz-pp assign Co aug-cc-pvdz assign Cr aug-cc-pvdz assign C aug-cc-pvdz assign H aug-cc-pvdz assign O aug-cc-pvdz assign N aug-cc-pvdz assign P aug-cc-pvdz assign F aug-cc-pvdz } set { damping_percentage 30 #gwh90 #70#503010 #core 10#30# 50 #70 90 #sad 65 80 10 60 9025 45 55# 50 30 70 MAXITER 150 #STABILITY_ANALYSIS check guess sad #gwh sad corebad DIIS_MAX_VECS 50 DIIS_START 10 E_CONVERGENCE 1e-6 D_CONVERGENCE 1e-6 } energy('sapt0') -------------------------------------------------------------------------- Memory set to 8.382 GiB by Python driver. Scratch directory: /samsung/tmp/xiejt/psi4/ => Loading Basis Set <= Name: ANONYMOUSCD1125AC Role: ORBITAL Keyword: BASIS atoms 1, 3-5, 7, 9, 11-13, 17, 21, 25, 29-31, 33, 35, 37-38, 40, 44, 48-51, 53-54, 56, 58, 60-61, 63, 67, 71, 73, 77, 85 entry C line 182 file /home/xiejt/Packages/psi4-1.6/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 6, 8, 10, 14-16, 18-20, 22-24, 26-28, 32, 34, 36, 39, 41-43, 45-47, 52, 55, 57, 59, 62, 64-66, 68-70, 72, 74-76, 78-80, 86-92 entry H line 40 file /home/xiejt/Packages/psi4-1.6/share/psi4/basis/aug-cc-pvdz.gbs atoms 81-83, 93-94 entry N line 218 file /home/xiejt/Packages/psi4-1.6/share/psi4/basis/aug-cc-pvdz.gbs atoms 84 entry FE line 1895 file /home/xiejt/Packages/psi4-1.6/share/psi4/basis/aug-cc-pvdz.gbs => Loading Basis Set <= Name: ANONYMOUSCD1125AC Role: ORBITAL Keyword: BASIS atoms 1, 3-5, 7, 9, 11-13, 17, 21, 25, 29-31, 33, 35, 37-38, 40, 44, 48-51, 53-54, 56, 58, 60-61, 63, 67, 71, 73, 77, 85 entry C line 182 file /home/xiejt/Packages/psi4-1.6/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 6, 8, 10, 14-16, 18-20, 22-24, 26-28, 32, 34, 36, 39, 41-43, 45-47, 52, 55, 57, 59, 62, 64-66, 68-70, 72, 74-76, 78-80, 86-92 entry H line 40 file /home/xiejt/Packages/psi4-1.6/share/psi4/basis/aug-cc-pvdz.gbs atoms 81-83, 93-94 entry N line 218 file /home/xiejt/Packages/psi4-1.6/share/psi4/basis/aug-cc-pvdz.gbs atoms 84 entry FE line 1895 file /home/xiejt/Packages/psi4-1.6/share/psi4/basis/aug-cc-pvdz.gbs //>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>// // Dimer HF // //<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< Loading Basis Set <= Name: ANONYMOUSCD1125AC Role: ORBITAL Keyword: BASIS atoms 1, 3-5, 7, 9, 11-13, 17, 21, 25, 29-31, 33, 35, 37-38, 40, 44, 48-51, 53-54, 56, 58, 60-61, 63, 67, 71, 73, 77, 85 entry C line 182 file /home/xiejt/Packages/psi4-1.6/share/psi4/basis/aug-cc-pvdz.gbs atoms 2, 6, 8, 10, 14-16, 18-20, 22-24, 26-28, 32, 34, 36, 39, 41-43, 45-47, 52, 55, 57, 59, 62, 64-66, 68-70, 72, 74-76, 78-80, 86-92 entry H line 40 file /home/xiejt/Packages/psi4-1.6/share/psi4/basis/aug-cc-pvdz.gbs atoms 81-83, 93-94 entry N line 218 file /home/xiejt/Packages/psi4-1.6/share/psi4/basis/aug-cc-pvdz.gbs atoms 84 entry FE line 1895 file /home/xiejt/Packages/psi4-1.6/share/psi4/basis/aug-cc-pvdz.gbs --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 20 Threads, 8583 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- C -4.175266720239 1.029847825979 -0.286353710916 12.000000000000 H -4.514801245871 0.128880623605 0.238962206411 1.007825032230 C -2.654113739979 0.916570615936 -0.366274192116 12.000000000000 C -1.795282658646 1.944967258702 -0.919860354616 12.000000000000 C -2.142448286292 3.168998562319 -1.521118570376 12.000000000000 H -3.181117015260 3.467132366896 -1.605321095831 1.007825032230 C -1.134363033323 3.996446321579 -2.029804256399 12.000000000000 H -1.396819269783 4.940122672197 -2.504316063883 1.007825032230 C 0.208149815285 3.615620217655 -1.934775829216 12.000000000000 H 0.981551206718 4.258387278334 -2.338781211941 1.007825032230 C 0.542539967035 2.396399834715 -1.313765612376 12.000000000000 C 1.846955534156 1.823131967763 -1.055758495691 12.000000000000 C -4.645540045177 2.243793701861 0.561993482197 12.000000000000 H -4.126539839211 2.286847976157 1.526084806962 1.007825032230 H -5.722580623553 2.157438702566 0.760282718864 1.007825032230 H -4.479953058928 3.199323589931 0.052165056056 1.007825032230 C -4.879256090414 1.022367075761 -1.670673419592 12.000000000000 H -4.607679692573 1.892690959621 -2.279447119644 1.007825032230 H -5.968661062371 1.039363426841 -1.529504276966 1.007825032230 H -4.630547778996 0.122185542797 -2.243890083472 1.007825032230 C 3.415385980109 3.868762229280 -0.841980509158 12.000000000000 H 2.746701716948 4.642423458399 -1.235564442434 1.007825032230 H 4.446128060253 4.184371625012 -1.054145214288 1.007825032230 H 3.288479083691 3.840991805810 0.244823470518 1.007825032230 C 3.299303220443 2.559551265826 -3.030093497377 12.000000000000 H 3.137927554220 1.583043133403 -3.499928621456 1.007825032230 H 4.311223359339 2.898874847794 -3.291104910499 1.007825032230 H 2.587035796737 3.264158809316 -3.474963695661 1.007825032230 C -2.634262872729 -1.331756594501 0.570607881205 12.000000000000 C -2.908268217306 -1.521559882204 1.950085044567 12.000000000000 C -3.470328384922 -2.746026558854 2.351849284168 12.000000000000 H -3.686381744188 -2.909589345557 3.406587726154 1.007825032230 C -3.754607466017 -3.754866079390 1.434904646569 12.000000000000 H -4.185559717942 -4.697043397226 1.770990726253 1.007825032230 C -3.485872072044 -3.550834592385 0.079411123644 12.000000000000 H -3.718238344134 -4.342632816948 -0.629211439263 1.007825032230 C -2.928776495880 -2.349783657179 -0.383541391316 12.000000000000 C -2.636641959359 -0.446670161169 3.010040312088 12.000000000000 H -2.148996676644 0.398717507110 2.509387462714 1.007825032230 C -3.953060967029 0.068495811849 3.648216533316 12.000000000000 H -4.664027504931 0.423482980813 2.893191314224 1.007825032230 H -3.744499757753 0.898748309428 4.337313460648 1.007825032230 H -4.450138939945 -0.724086347903 4.223989869645 1.007825032230 C -1.676184342717 -0.941323156872 4.120258027139 12.000000000000 H -1.443635642937 -0.119340335242 4.811109819178 1.007825032230 H -0.735773385466 -1.316987347456 3.704722872115 1.007825032230 H -2.128647903915 -1.750414372914 4.709646991987 1.007825032230 C -2.615094393226 -2.163917919454 -1.875795664164 12.000000000000 C -1.136237897982 -2.493816248774 -2.186540270806 12.000000000000 C 2.981526773414 -0.006527384343 0.087862317204 12.000000000000 C 3.157252091360 2.479224739606 -1.484724419662 12.000000000000 H 3.955350693815 1.816430395675 -1.129108769245 1.007825032230 C 3.512072311980 0.357959430311 1.358906258411 12.000000000000 C 4.631499216710 -0.342397919028 1.837511766261 12.000000000000 H 5.045264925805 -0.079965295421 2.809887070265 1.007825032230 C 5.225551550967 -1.367170043829 1.102270090311 12.000000000000 H 6.094414423484 -1.893505318779 1.495239861183 1.007825032230 C 4.690717820876 -1.717342600100 -0.135912811601 12.000000000000 H 5.151999566643 -2.522943018757 -0.705361483180 1.007825032230 C 3.566651958232 -1.061231110217 -0.664131972165 12.000000000000 C 2.902180815522 1.455658773576 2.242135270194 12.000000000000 H 2.148981582323 1.987828986160 1.650224354969 1.007825032230 C 3.953756926728 2.493012129622 2.711084955875 12.000000000000 H 4.665332313482 2.054774407674 3.423403856855 1.007825032230 H 3.456936880697 3.330401345557 3.220199139419 1.007825032230 H 4.533176418058 2.898868527833 1.872976531893 1.007825032230 C 2.168985774923 0.857144297861 3.469352111268 12.000000000000 H 1.368818794072 0.176564974962 3.162800150959 1.007825032230 H 1.722166286338 1.659384354033 4.073355412297 1.007825032230 H 2.863094337948 0.298051695204 4.111642253749 1.007825032230 C 3.018987150212 -1.523499575776 -2.019582946855 12.000000000000 H 2.133971242756 -0.916438177545 -2.248727115458 1.007825032230 C 4.042139359558 -1.313975938613 -3.164695960911 12.000000000000 H 4.392776747101 -0.276436391272 -3.213846272330 1.007825032230 H 3.590057918815 -1.567938924114 -4.133659027776 1.007825032230 H 4.924095446578 -1.955186391461 -3.032049133827 1.007825032230 C 2.568570897108 -3.005798633977 -1.977948309623 12.000000000000 H 3.423301007494 -3.676589613593 -1.818123096776 1.007825032230 H 2.098084566773 -3.288945595335 -2.929520329902 1.007825032230 H 1.849105553307 -3.186458190900 -1.171671423111 1.007825032230 N -1.959147663612 -0.137523297699 0.106122203663 14.003074004430 N -0.463094009220 1.585074213905 -0.817811922554 14.003074004430 N 1.776785948089 0.647501420746 -0.392861573732 14.003074004430 FE -0.014258407270 -0.070288732631 -0.092053828374 55.934936330000 C -3.551369832973 -2.954025740109 -2.817775594800 12.000000000000 H -3.383744104983 -4.037525381988 -2.757322113510 1.007825032230 H -3.365911825879 -2.656297592699 -3.858384335248 1.007825032230 H -4.608941578525 -2.763015036983 -2.593404716870 1.007825032230 H -0.925971313748 -2.369073057045 -3.257691701864 1.007825032230 H -0.886664935663 -3.523494995349 -1.898969798026 1.007825032230 H -0.454522606992 -1.817964424967 -1.638376738703 1.007825032230 H -2.752959173034 -1.101589345959 -2.113165687268 1.007825032230 N 0.434865151220 -1.434587966282 1.003092774995 14.003074004430 N 0.720454787040 -2.298626755124 1.678674978486 14.003074004430 Running in c1 symmetry. Rotational constants: A = 0.00359 B = 0.00219 C = 0.00204 [cm^-1] Rotational constants: A = 107.71934 B = 65.69168 C = 61.06547 [MHz] Nuclear repulsion = 6444.734751025078367 Charge = 0 Multiplicity = 1 Electrons = 334 Nalpha = 167 Nbeta = 167 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-06 Density threshold = 1.00e-06 Integral threshold = 1.00e-12 ==> Primary Basis <== Basis Set: ANONYMOUSCD1125AC Blend: AUG-CC-PVDZ Number of shells: 652 Number of basis functions: 1484 Number of Cartesian functions: 1578 Spherical Harmonics?: true Max angular momentum: 3 => Loading Basis Set <= Name: (ANONYMOUSCD1125AC AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 3-5, 7, 9, 11-13, 17, 21, 25, 29-31, 33, 35, 37-38, 40, 44, 48-51, 53-54, 56, 58, 60-61, 63, 67, 71, 73, 77, 85 entry C line 154 file /home/xiejt/Packages/psi4-1.6/share/psi4/basis/aug-cc-pvdz-jkfit.gbs atoms 2, 6, 8, 10, 14-16, 18-20, 22-24, 26-28, 32, 34, 36, 39, 41-43, 45-47, 52, 55, 57, 59, 62, 64-66, 68-70, 72, 74-76, 78-80, 86-92 entry H line 70 file /home/xiejt/Packages/psi4-1.6/share/psi4/basis/aug-cc-pvdz-jkfit.gbs atoms 81-83, 93-94 entry N line 212 file /home/xiejt/Packages/psi4-1.6/share/psi4/basis/aug-cc-pvdz-jkfit.gbs atoms 84 entry FE line 1978 file /home/xiejt/Packages/psi4-1.6/share/psi4/basis/def2-universal-jkfit.gbs ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 20 Integrals threads: 20 Memory [MiB]: 6437 Algorithm: Disk Integral Cache: SAVE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (ANONYMOUSCD1125AC AUX) Blend: AUG-CC-PVDZ-JKFIT + DEF2-UNIVERSAL-JKFIT Number of shells: 1846 Number of basis functions: 5508 Number of Cartesian functions: 6404 Spherical Harmonics?: true Max angular momentum: 6 Minimum eigenvalue in the overlap matrix is 5.5320624728E-08. Reciprocal condition number of the overlap matrix is 1.9466329116E-09. Using canonical orthogonalization. Overall, 3 of 1484 possible MOs eliminated. ==> Pre-Iterations <== SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF (no occupation information). ------------------------- Irrep Nso Nmo ------------------------- A 1484 1481 ------------------------- Total 1484 1481 ------------------------- ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter SAD: -2965.37996885353687 -2.96538e+03 0.00000e+00 @DF-RHF iter 1: -2957.30536634036889 8.07460e+00 3.32600e-03 @DF-RHF iter 2: -2848.74880929216897 1.08557e+02 6.67325e-03 DAMP=30% @DF-RHF iter 3: -979.58483143179967 1.86916e+03 2.82720e-02 DAMP=30% @DF-RHF iter 4: -2145.69990511020933 -1.16612e+03 1.49194e-02 DAMP=30% @DF-RHF iter 5: 606.33480354468873 2.75203e+03 1.91805e-02 DAMP=30% @DF-RHF iter 6: -1212.28402839870341 -1.81862e+03 1.84475e-02 DAMP=30% @DF-RHF iter 7: 690.72752158882952 1.90301e+03 1.81160e-02 DAMP=30% @DF-RHF iter 8: -977.35882752609496 -1.66809e+03 1.75106e-02 DAMP=30% @DF-RHF iter 9: 735.82533347783021 1.71318e+03 1.87303e-02 DAMP=30% @DF-RHF iter 10: -660.16483141313449 -1.39599e+03 1.86649e-02 ADIIS/DIIS/DAMP=30% @DF-RHF iter 11: 618.86580840409295 1.27903e+03 1.88575e-02 ADIIS/DIIS/DAMP=30% @DF-RHF iter 12: -2224.72076031454571 -2.84359e+03 1.51137e-02 ADIIS/DIIS/DAMP=30% @DF-RHF iter 13: -2031.64013441928614 1.93081e+02 1.75429e-02 ADIIS/DIIS/DAMP=30% @DF-RHF iter 14: -2053.67395467108327 -2.20338e+01 1.69838e-02 ADIIS/DIIS/DAMP=30% @DF-RHF iter 15: -2359.65134334819049 -3.05977e+02 1.68800e-02 ADIIS/DIIS/DAMP=30% Traceback (most recent call last): File "/home/xiejt/Packages/psi4-1.6/bin/psi4", line 338, in exec(content) File "", line 162, in File "/home/xiejt/Packages/psi4-1.6/lib//python3.10/site-packages/psi4/driver/driver.py", line 501, in energy wfn = procedures['energy'][lowername](lowername, molecule=molecule, **kwargs) File "/home/xiejt/Packages/psi4-1.6/lib//python3.10/site-packages/psi4/driver/procrouting/proc.py", line 4394, in run_sapt dimer_wfn = scf_helper('RHF', molecule=sapt_dimer, **kwargs) File "/home/xiejt/Packages/psi4-1.6/lib//python3.10/site-packages/psi4/driver/procrouting/proc.py", line 1670, in scf_helper e_scf = scf_wfn.compute_energy() File "/home/xiejt/Packages/psi4-1.6/lib//python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 86, in scf_compute_energy self.iterations() File "/home/xiejt/Packages/psi4-1.6/lib//python3.10/site-packages/psi4/driver/procrouting/scf_proc/scf_iterator.py", line 412, in scf_iterate for engine_used in self.diis(Dnorm): File "/home/xiejt/Packages/psi4-1.6/lib//python3.10/site-packages/psi4/driver/procrouting/scf_proc/subclass_methods.py", line 111, in _RHF_diis return self.diis_manager_.extrapolate(self.Fa(), Dnorm=Dnorm) File "/home/xiejt/Packages/psi4-1.6/lib//python3.10/site-packages/psi4/driver/procrouting/diis.py", line 407, in extrapolate coeffs = m * initial_coefficient_function() + (1 - m) * self.diis_coefficients() File "/home/xiejt/Packages/psi4-1.6/lib//python3.10/site-packages/psi4/driver/procrouting/diis.py", line 288, in adiis_coefficients raise Exception("ADIIS minimization failed. File a bug, and include your entire input and output files.") Exception: ADIIS minimization failed. File a bug, and include your entire input and output files. Printing out the relevant lines from the Psithon --> Python processed input file: core.set_global_option("GUESS", "sad") core.set_global_option("DIIS_MAX_VECS", 50) core.set_global_option("DIIS_START", 10) core.set_global_option("E_CONVERGENCE", 1e-6) core.set_global_option("D_CONVERGENCE", 1e-6) --> energy('sapt0') !----------------------------------------------------------------------------------! ! ! ! ADIIS minimization failed. File a bug, and include your entire input and output ! ! files. ! ! ! !----------------------------------------------------------------------------------! Psi4 stopped on: Saturday, 08 October 2022 06:20PM Psi4 wall time for execution: 0:21:12.54 *** Psi4 encountered an error. Buy a developer more coffee! *** Resources and help at github.com/psi4/psi4.