----------------------------------------------------------------------- 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: Sunday, 23 October 2022 08:32PM Process ID: 4803 Host: herschbach3 PSIDATADIR: /home/xiejt/Packages/psi4-1.6/share/psi4 Memory: 500.0 MiB Threads: 40 ==> Input File <== -------------------------------------------------------------------------- memory 4 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 { scf_type direct scf_initial_accelerator none #reference rohf freeze_core true mom_start 5 damping_percentage 70 MAXITER 150 #STABILITY_ANALYSIS check guess sad #sad DIIS_MAX_VECS 30 DIIS_START 2 E_CONVERGENCE 1e-6 D_CONVERGENCE 1e-6 } energy('sapt0') -------------------------------------------------------------------------- Memory set to 3.725 GiB by Python driver. Scratch directory: /samsung/tmp/xiejt/psi4/ => Loading Basis Set <= Name: ANONYMOUSB793A5AF 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: ANONYMOUSB793A5AF 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: ANONYMOUSB793A5AF 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 40 Threads, 3814 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 DIRECT. DIIS enabled. MOM enabled. 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: ANONYMOUSB793A5AF 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: (ANONYMOUSB793A5AF 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 Starting with a DF guess... ==> Integral Setup <== ==> DiskDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 40 Integrals threads: 40 Memory [MiB]: 2861 Algorithm: Disk Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (ANONYMOUSB793A5AF 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: -2965.37996728593225 -2.96538e+03 0.00000e+00 @DF-RHF iter 1: -2957.30536602476423 8.07460e+00 3.32600e-03 @DF-RHF iter 2: -2848.74881463571455 1.08557e+02 6.67325e-03 DIIS/DAMP=70% @DF-RHF iter 3: -1354.54232387812885 1.49421e+03 2.41310e-02 DIIS/DAMP=70% @DF-RHF iter 4: -2985.27396129874842 -1.63073e+03 4.72800e-03 DIIS/DAMP=70% @DF-RHF iter 5: -2954.29840123803342 3.09756e+01 3.76092e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 6: -2986.92109066150579 -3.26227e+01 4.61809e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 7: -3064.02369087717398 -7.71026e+01 2.39596e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 8: -2849.94517986322217 2.14079e+02 2.48044e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 9: -2879.55909814071947 -2.96139e+01 3.86544e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 10: -2912.34074036906350 -3.27816e+01 1.68082e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 11: -2914.04276960260768 -1.70203e+00 2.08669e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 12: -2941.69550785713727 -2.76527e+01 3.16254e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 13: -2924.28280534055421 1.74127e+01 3.21696e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 14: -2887.33356165225450 3.69492e+01 2.91962e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 15: -2871.89443359429879 1.54391e+01 3.12271e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 16: -2837.30902449830774 3.45854e+01 3.07400e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 17: -2863.86897011128849 -2.65599e+01 3.49593e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 18: -2869.17590873552854 -5.30694e+00 3.56867e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 19: -2861.68373937696060 7.49217e+00 3.51271e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 20: -2898.91893569172680 -3.72352e+01 5.85270e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 21: -2863.29310270265387 3.56258e+01 5.66584e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 22: -2844.81723853924996 1.84759e+01 5.63747e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 23: -2836.48715743023695 8.33008e+00 5.73750e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 24: -2825.22998453078753 1.12572e+01 6.00344e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 25: -2801.97263732039119 2.32573e+01 5.91168e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 26: -2788.07001480016243 1.39026e+01 5.90434e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 27: -2817.06822570370150 -2.89982e+01 6.31132e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 28: -2805.69184765963746 1.13764e+01 6.34962e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 29: -2799.43269197328027 6.25916e+00 6.42852e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 30: -2789.36818526781190 1.00645e+01 6.55376e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 31: -2797.54752230937947 -8.17934e+00 6.47261e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 32: -2802.07540646633379 -4.52788e+00 6.36280e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 33: -2855.49795397008984 -5.34225e+01 6.16341e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 34: -2815.22142215504118 4.02765e+01 6.46844e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 35: -2772.34275389497498 4.28787e+01 5.82821e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 36: -2764.21759120529987 8.12516e+00 6.30646e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 37: -2785.17261761656027 -2.09550e+01 6.35619e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 38: -2787.30976439595543 -2.13715e+00 6.59889e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 39: -2787.82082956636077 -5.11065e-01 6.41999e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 40: -2799.65339241890570 -1.18326e+01 6.71691e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 41: -2789.07922679386365 1.05742e+01 6.53557e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 42: -2797.01552376047130 -7.93630e+00 6.96384e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 43: -2766.70703580007057 3.03085e+01 6.56104e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 44: -2793.09890559784981 -2.63919e+01 6.92576e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 45: -2782.77796742466307 1.03209e+01 7.00315e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 46: -2768.24274211213924 1.45352e+01 6.40950e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 47: -2771.65574265743953 -3.41300e+00 6.84002e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 48: -2794.73865777363562 -2.30829e+01 7.01690e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 49: -2785.78800396184943 8.95065e+00 7.10859e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 50: -2761.71374270456636 2.40743e+01 6.41497e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 51: -2779.98997907689954 -1.82762e+01 6.86418e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 52: -2777.99076714053717 1.99921e+00 6.79163e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 53: -2790.22994293490819 -1.22392e+01 7.20849e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 54: -2781.67683709125640 8.55311e+00 7.18360e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 55: -2753.75368021710119 2.79232e+01 6.45603e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 56: -2777.68330034055225 -2.39296e+01 7.00990e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 57: -2780.84783038152318 -3.16453e+00 6.82416e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 58: -2776.53032138792696 4.31751e+00 7.18255e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 59: -2770.33339247707227 6.19693e+00 6.79148e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 60: -2763.97871998675873 6.35467e+00 7.09157e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 61: -2765.73726850656794 -1.75855e+00 6.91574e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 62: -2775.58596037314828 -9.84869e+00 7.08740e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 63: -2761.31565632881029 1.42703e+01 6.44226e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 64: -2776.97314676759470 -1.56575e+01 6.87944e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 65: -2794.43458350963192 -1.74614e+01 7.13092e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 66: -2768.95206969839501 2.54825e+01 6.47310e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 67: -2785.61090940262193 -1.66588e+01 7.05589e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 68: -2772.07541225462865 1.35355e+01 6.82512e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 69: -2770.44820029901348 1.62721e+00 7.19726e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 70: -2765.99067702839784 4.45752e+00 6.76758e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 71: -2758.65285949820736 7.33782e+00 6.43272e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 72: -2780.48740193987533 -2.18345e+01 7.00204e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 73: -2791.43795656381826 -1.09506e+01 7.12333e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 74: -2763.77253600652830 2.76654e+01 6.79662e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 75: -2786.88119973047833 -2.31087e+01 7.30280e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 76: -2767.71050023449334 1.91707e+01 6.53238e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 77: -2765.55407227443857 2.15643e+00 6.76114e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 78: -2757.66644462438808 7.88763e+00 6.78638e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 79: -2787.65181293606520 -2.99854e+01 7.22633e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 80: -2773.64504080658253 1.40068e+01 6.73637e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 81: -2753.75228338992565 1.98928e+01 6.41017e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 82: -2783.00695998096762 -2.92547e+01 7.19334e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 83: -2781.81071953520723 1.19624e+00 6.51272e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 84: -2770.27122097936262 1.15395e+01 6.60286e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 85: -2778.54913822670005 -8.27792e+00 6.70112e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 86: -2781.29916587257867 -2.75003e+00 7.06285e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 87: -2784.00003850715530 -2.70087e+00 6.51788e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 88: -2769.47396664645021 1.45261e+01 6.74428e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 89: -2771.60295111211190 -2.12898e+00 6.95131e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 90: -2777.26979632219854 -5.66685e+00 6.76422e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 91: -2777.82224632560201 -5.52450e-01 7.11999e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 92: -2788.56168058648791 -1.07394e+01 7.10098e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 93: -2763.66098249508696 2.49007e+01 6.46201e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 94: -2779.62859732155857 -1.59676e+01 7.09143e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 95: -2772.04839455378442 7.58020e+00 6.50108e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 96: -2768.05170070240274 3.99669e+00 6.97863e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 97: -2780.01116757897989 -1.19595e+01 7.03700e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 98: -2751.01649702147552 2.89947e+01 6.45939e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 99: -2781.30471592210961 -3.02882e+01 7.37931e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 100: -2772.45601431186651 8.84870e+00 6.51516e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 101: -2769.40126865359071 3.05475e+00 6.80454e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 102: -2765.60282609897968 3.79844e+00 7.02368e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 103: -2774.77305242179409 -9.17023e+00 6.84021e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 104: -2750.90645457543769 2.38666e+01 6.38344e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 105: -2788.21763506332718 -3.73112e+01 7.10926e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 106: -2789.91219909507572 -1.69456e+00 7.00546e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 107: -2759.15353725543400 3.07587e+01 6.38011e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 108: -2782.18577235061412 -2.30322e+01 7.13604e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 109: -2777.25362864077215 4.93214e+00 6.72780e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 110: -2774.26584990252195 2.98778e+00 6.81201e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 111: -2783.42261037432672 -9.15676e+00 7.29279e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 112: -2783.39174076430982 3.08696e-02 6.86496e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 113: -2749.34636923525431 3.40454e+01 6.35553e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 114: -2786.30059457594143 -3.69542e+01 7.38773e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 115: -2776.43075064292088 9.86984e+00 6.84522e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 116: -2755.54223800877844 2.08885e+01 6.42389e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 117: -2759.86349333148564 -4.32126e+00 6.45591e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 118: -2763.79437234257739 -3.93088e+00 6.33029e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 119: -2780.88053384131308 -1.70862e+01 6.51588e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 120: -2789.99001974869952 -9.10949e+00 6.48499e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 121: -2783.37427345686547 6.61575e+00 6.52664e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 122: -2787.07725850796851 -3.70299e+00 6.54583e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 123: -2789.61392580909978 -2.53667e+00 6.56075e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 124: -2791.39303529889457 -1.77911e+00 6.57329e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 125: -2792.63969488790690 -1.24666e+00 6.58278e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 126: -2793.51409464641438 -8.74400e-01 6.58995e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 127: -2794.12677438533092 -6.12680e-01 6.59516e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 128: -2794.55610284236127 -4.29328e-01 6.59894e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 129: -2794.85687527129949 -3.00772e-01 6.60164e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 130: -2795.06757320183942 -2.10698e-01 6.60355e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 131: -2795.21515961771911 -1.47586e-01 6.60491e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 132: -2795.31853347826700 -1.03374e-01 6.60587e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 133: -2795.39093653526743 -7.24031e-02 6.60654e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 134: -2795.44164591102617 -5.07094e-02 6.60702e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 135: -2795.47716057253592 -3.55147e-02 6.60735e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 136: -2795.50203289853289 -2.48723e-02 6.60758e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 137: -2795.51945159612796 -1.74187e-02 6.60775e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 138: -2795.53165009398981 -1.21985e-02 6.60786e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 139: -2795.54019269535274 -8.54260e-03 6.60794e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 140: -2795.54617495759294 -5.98226e-03 6.60800e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 141: -2795.55036418700092 -4.18923e-03 6.60804e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 142: -2795.55329776194685 -2.93357e-03 6.60807e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 143: -2795.55535201146085 -2.05425e-03 6.60809e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 144: -2795.55679048611000 -1.43847e-03 6.60810e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 145: -2795.55779775951214 -1.00727e-03 6.60811e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 146: -2795.55850308486515 -7.05325e-04 6.60812e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 147: -2795.55899696713141 -4.93882e-04 6.60812e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 148: -2795.55934278949098 -3.45822e-04 6.60812e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 149: -2795.55958493196977 -2.42142e-04 6.60813e-03 DIIS/MOM/DAMP=70% @DF-RHF iter 150: -2795.55975448277422 -1.69551e-04 6.60813e-03 DIIS/MOM/DAMP=70% PsiException: Could not converge SCF iterations in 150 iterations. PsiException: Could not converge SCF DF preiterations in 150 iterations. Traceback (most recent call last): File "/home/xiejt/Packages/psi4-1.6/bin/psi4", line 338, in exec(content) File "", line 166, 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 75, in scf_compute_energy raise SCFConvergenceError("""SCF DF preiterations""", self.iteration_, self, 0, 0) psi4.driver.p4util.exceptions.SCFConvergenceError: Could not converge SCF DF preiterations in 150 iterations. 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", 30) core.set_global_option("DIIS_START", 2) core.set_global_option("E_CONVERGENCE", 1e-6) core.set_global_option("D_CONVERGENCE", 1e-6) --> energy('sapt0') !-------------------------------------------------------------! ! ! ! Could not converge SCF DF preiterations in 150 iterations. ! ! ! !-------------------------------------------------------------! Psi4 stopped on: Sunday, 23 October 2022 10:18PM Psi4 wall time for execution: 1:45:55.61 *** Psi4 encountered an error. Buy a developer more coffee! *** Resources and help at github.com/psi4/psi4.