Hello!
When computing the Hessian of a large molecule (469 atoms, 3514 basis functions) I am getting the following error:
Q-Chem fatal error occurred in module forms2/ShlPairs.C, line 54: In ~ShlPairs: s2Ints != 0.
I have tried increasing MEM_TOTAL and MEM_STATIC, as well as CPSCF_NSEG. Based on other slightly smaller frequency jobs i’ve run successfully, and assuming a scaling of O(N^2M/Nseg), where N=number of basis functions and M=number of atoms, I believe 800 GB should be sufficient for this job, but I might be wrong.
I am using QChem 6.2.0, and the following input:
$molecule
0 1
Se -8.7619444159 -5.2655452890 -3.7268902875
Cd -5.6071128240 -4.0367014221 -6.6492089737
Se -3.9706977989 -3.5126894772 -8.7852186730
Cd -6.8067576501 -7.6749011913 1.2256805590
Se -5.4287374677 -7.5757462025 -1.1230961641
Cd -6.5973529539 -6.6910708187 -3.4977987454
Se -4.7728618136 -6.5146845229 -5.7568756219
Cd -2.5345163883 -6.5763034063 -4.1401282536
Se -0.5691465116 -5.8599246205 -6.0278135661
Cd -2.6815593767 -5.4986173908 -7.6258820608
Se -2.0605925966 -9.9950850869 1.0775822650
Cd -3.2869171830 -9.3439877561 -1.1997268836
Se -2.0378656030 -9.1532499465 -3.5768540151
Cd 0.3952212792 -8.5900322448 -2.5510068260
Se 2.6463430493 -8.3162695580 -3.9861895696
Cd 2.0303784444 -6.7603611911 -5.9904064700
Se -9.5937657818 -0.8587538291 -2.8789016779
Cd -6.3283254765 0.2462807320 -5.9456813032
Se -4.9705401589 0.8080745548 -8.1513578871
Cd -8.4960777075 -3.5570396404 1.0253685092
Se -6.3258152321 -3.1701253691 -0.6104585808
Cd -7.8044050451 -2.8512029639 -3.0074991676
Se -5.7830681804 -2.1317703112 -4.7884619896
Cd -3.3791077913 -2.0743283409 -3.5866045668
Se -1.5976822523 -1.3912282008 -5.5824961528
Cd -3.0336363850 -1.0564832698 -7.9880875222
Se -1.1118599268 0.2906232773 -9.6815669770
Cd 1.2513209167 -0.4065543899 -8.4802779436
Se -8.8014127243 -6.0385534361 2.0341458257
Cd -7.1183204580 -5.8724982313 4.1098720788
Se -3.2873936226 -5.5270334449 2.0965326182
Cd -4.4449598561 -5.0946880856 -0.3887545125
Se -2.7066652273 -4.4465866687 -2.4241371265
Cd -0.2199037099 -4.1178088442 -1.4061488787
Se 1.7323548029 -3.7370935201 -3.2582842362
Cd 0.3383175271 -3.3015616111 -5.6198029374
Se 1.8400140532 -2.9361051550 -7.8838640079
Cd 4.1936466077 -2.7927348982 -6.6088314093
Se 6.6861376786 -2.5390570360 -7.7455659445
Se -5.9556853702 -8.2827362387 3.7784842720
Cd -3.4375943233 -7.4156657575 4.3257320621
Se -0.1475999164 -7.5058022550 3.9185578558
Cd -1.4197137635 -7.4385772096 1.3930218509
Se 0.2713080104 -6.6398672320 -0.5657523418
Cd 2.6829762272 -6.6795801239 0.5482363102
Se 5.0031346636 -6.1040081655 -0.7874963911
Cd 3.6959946933 -5.8936194897 -3.1451582903
Se 4.7269032036 -5.3471182067 -5.6202525262
Cd 7.0059319931 -3.9060604877 -5.3397826154
Cd 2.1218888312 -9.3133492414 3.7684818347
Se 3.4338164083 -9.1965599821 1.3273594047
Cd 5.6360019296 -7.7669854378 1.6821645218
Se -10.0254250450 3.6606057983 -2.4394718515
Cd -6.6443084828 4.5906014587 -5.3443853622
Se -5.0037255325 5.2584318862 -7.4146409345
Cd -9.0197164142 0.6452161460 1.6180673073
Se -6.9582046061 1.3513974050 -0.0198559084
Cd -8.4130275768 1.4831893263 -2.4292885093
Se -6.3197106799 2.2367591510 -4.1183169013
Cd -3.9096722921 2.2829226226 -2.9273141381
Se -2.1107669606 2.9658864998 -4.8870171079
Cd -3.5353893585 2.9219986007 -7.3438381036
Se -1.4685887683 2.7731183737 -9.2924394992
Cd 0.5444893597 3.7056865246 -7.6512780152
Se -8.8418594782 -1.6655687590 2.9080542114
Cd -6.5728768027 -1.6241233250 4.3659017330
Se -4.2392954348 -1.1780001869 2.6739621365
Cd -5.2934805255 -0.8000356382 0.1353567566
Se -3.3451338300 -0.0793994202 -1.7085020295
Cd -0.9460394990 0.0540533859 -0.5051713500
Se 0.9470177188 0.6686888215 -2.3820284109
Cd -0.3483459471 0.8811770358 -4.7787130757
Se 1.6262992637 1.4968507107 -6.6017014620
Cd 4.1570187916 1.6771819300 -5.6568480616
Se 6.2315574920 2.1315357632 -7.3552321487
Se -6.5946050821 -3.9383279015 5.8152343811
Cd -4.2188717711 -4.1514250592 6.8895222025
Se -0.6525007184 -3.1860289534 4.8551732609
Cd -2.2668585016 -3.0668407047 2.5563420669
Se -0.3311022405 -2.3219703480 0.6788128929
Cd 2.2531234723 -2.1285036412 1.5024749961
Se 4.1831097883 -1.5371253803 -0.2958677239
Cd 2.8216146738 -1.3333187920 -2.6376578757
Se 4.5471462684 -0.8043184776 -4.6703267805
Cd 6.9624327413 -0.6484748210 -3.4590523889
Se 9.4468505515 -0.5701552068 -4.7881723501
Cd 7.6238968909 -0.2008272136 -6.8791690565
Se -2.9663703682 -6.5295303165 6.9706416488
Cd -0.3803489239 -6.7608847944 6.5458164781
Se 2.2331174046 -5.5814249955 6.8783471675
Cd 1.1943350730 -5.1366708526 4.2495629165
Se 2.9679560160 -4.5922694708 2.3841135401
Cd 5.4773212118 -4.4832613547 3.4205995302
Se 7.6172065241 -3.7965512926 1.8327424919
Cd 5.9784690404 -3.6196648040 -0.3430350749
Se 7.4339520212 -3.2796655310 -2.6717076091
Cd 9.7854512212 -1.9427308013 -2.3817312977
Cd 3.8585599736 -8.1179424070 5.5905285490
Se 6.0858977508 -6.9993187463 4.2707969642
Cd -8.7391694074 4.7277257447 2.6909122199
Se -7.3573783182 5.8818415755 0.7721746264
Cd -8.3136861193 5.5322832903 -1.8496283866
Se -6.5938063703 6.7885726473 -3.6579060336
Cd -4.4005272395 6.8886455604 -2.0142120191
Se -2.3233349872 7.4974525770 -3.7814479522
Cd -4.1612131067 6.9922804407 -5.6386853015
Se -9.5810702776 2.4767955521 3.6036914934
Cd -7.1394668835 2.2800884424 4.7844359306
Se -4.9134653717 3.1859047388 3.2597367888
Cd -5.6972707134 3.5984623729 0.6894465654
Se -3.8419009726 4.3635430596 -1.1132929506
Cd -1.5053778376 4.3811519726 0.2263597868
Se 0.4356919640 5.1717636510 -1.5403508597
Cd -0.7938667975 5.2170201729 -4.0598633278
Se 0.6442674992 5.9999340587 -6.2611289172
Cd 3.0637571440 6.1401352050 -5.0614026142
Se 5.4564640630 6.7705021660 -6.2751847812
Se -6.3222594907 0.2998525271 6.3495530108
Cd -3.8133953165 0.0704877364 7.2401463130
Se -1.6417169348 0.9296426577 5.5514971021
Cd -3.0448723764 1.1823452893 3.1851940725
Se -0.9943723960 1.9950263474 1.4470590831
Cd 1.6271553143 2.0796881763 2.1986257873
Se 3.5469025971 2.8232533577 0.4549464834
Cd 2.1448662073 3.0674431893 -1.8771111981
Se 3.8514857681 3.7279794085 -3.9003668779
Cd 6.1690445323 3.7828051752 -2.5472900636
Se 8.3812036804 5.1137221610 -3.8054228611
Cd 6.8729929868 4.4759680297 -6.2341111585
Se -3.2310758358 -2.2365893010 8.4926563482
Cd -0.8277024377 -2.6933683277 7.5485448052
Se 1.6334508360 -1.1102274512 7.6411752318
Cd 0.5037569794 -0.7243200065 5.0437245088
Se 2.5528044702 -0.1682931768 3.4175650662
Cd 5.2405133848 -0.0740505761 4.3306424660
Se 7.0700908472 0.6289554403 2.4861917716
Cd 5.4112023276 0.7927687276 0.3919101920
Se 7.0365758919 1.4136672545 -1.7015803193
Cd 9.6621037127 1.6734022316 -0.8156425501
Cd 3.3760782680 -3.1157371082 6.8952387325
Se 5.6234457628 -2.5589367577 5.4446636157
Cd 8.3286794363 -3.0815617754 4.6813760988
Se 10.4376380412 -1.6780594796 4.3691126289
Cd 9.2009341618 -1.2632339720 2.0746738051
Se 10.6547181343 -0.7161643421 -0.1801517213
Se -4.8854236048 7.9271966832 4.2817989047
Cd -5.6139851384 7.8473117072 1.7125023777
Se -4.5085549672 9.0396906491 -0.4039221358
Cd -1.9495423429 8.7653751790 0.4192375357
Se 0.1827832555 9.7365550108 -0.8034444621
Cd 0.1044621874 8.8879122348 -3.3420554482
Se -7.0988479999 4.6168186986 6.3897420390
Cd -5.5263603649 3.3517700788 8.0572988883
Se -2.4348102439 5.2739806902 6.5547284105
Cd -4.8649257050 5.2974016724 4.9656413685
Se -1.7143878236 6.5079433795 2.0340171394
Cd 0.8251387877 6.3880749099 2.7797003694
Se 3.0841956284 7.2899151048 1.6378916633
Cd 1.8802665170 7.5431071117 -0.8506690060
Se 2.8256244927 8.2025540485 -3.2974975602
Cd 6.2844138830 6.9956824457 -3.7058942701
Se -3.7931866086 1.9032487374 9.3768161069
Cd -1.7654374654 3.4425343528 8.6718800939
Se 0.8772854474 3.5296544711 8.0707515067
Cd -0.6082805336 3.3986531123 5.5528699665
Se 1.5553417670 4.0883135372 4.0924895252
Cd 4.2198294903 4.2227175190 4.9660565699
Se 6.3164723693 4.9168473785 3.4252950890
Cd 4.7716350867 5.1435406985 1.2430050399
Se 6.0233586277 6.1167123130 -1.0004520886
Cd 8.6118002004 5.3919050501 -0.9132214196
Cd 2.5971223446 1.4149734368 7.6797670923
Se 4.9176671054 1.8968464494 6.2971654825
Cd 7.3875896501 3.1516192047 6.0765926124
Se 9.7749989558 2.8985423668 5.2400775690
Cd 8.5167012019 3.0586432999 2.9123740033
Se 9.9758981732 3.8479575468 0.7234446239
Cd -2.1506803547 7.4299832919 4.6732201619
Se 0.6760382604 8.0448344635 5.1138513896
Cd 3.3645685513 7.8399796019 4.4502602692
Cd 1.4678734040 6.0144612512 6.8928084193
Se 4.0889224756 6.4531117670 6.6396003093
C -8.7369252659 -3.7503522402 -7.6554045775
N -7.7973343923 -4.7281125490 -7.0756947392
H -8.3010053159 -3.2838895890 -8.5431343777
H -8.9280085853 -2.9838807318 -6.9012058949
H -9.7010469299 -4.1982301942 -7.9233713077
H -7.7078243380 -5.5629170054 -7.6510477312
H -8.1027588489 -5.0019629470 -6.1229508065
C -7.5544375500 -10.8629518699 0.7851475142
N -8.1763756463 -9.6193689542 1.2561581192
H -6.6299345796 -11.0192344997 1.3483238993
H -7.2984470837 -10.7547348165 -0.2726506911
H -8.1933405567 -11.7476302002 0.9055297930
H -8.3262947706 -9.6094609804 2.2638161433
H -9.0381383898 -9.3751688036 0.7763812305
C -6.3609639949 -9.9636955895 -3.9880377030
N -7.0530123115 -8.7939812503 -4.5452151220
H -6.6486775359 -10.0786825965 -2.9392354258
H -5.2827765035 -9.7796322652 -4.0215877682
H -6.5783263102 -10.8949840361 -4.5290192781
H -8.0646165408 -8.8849456138 -4.5730885326
H -6.6833273401 -8.5233130105 -5.4561377411
C -2.1301011178 -8.6676325078 -8.1260179887
N -3.0542062411 -7.6166284269 -8.6016156114
H -2.1569557149 -8.6958981282 -7.0337172452
H -1.1090498231 -8.4224286452 -8.4250440717
H -2.3886035109 -9.6612105050 -8.5115975949
H -3.9859694866 -7.7353873074 -8.1990690074
H -3.1111340347 -7.5612481893 -9.6152207595
C -3.3204230472 -12.4711714930 -1.8527294431
N -4.2880571147 -11.5265302251 -1.2651151470
H -2.3909898554 -12.4036894760 -1.2812502843
H -3.1023739048 -12.1710750745 -2.8805912799
H -3.6689279351 -13.5119822764 -1.8406138176
H -4.3902247929 -11.6499531150 -0.2597870670
H -5.1923814348 -11.5398585601 -1.7252158729
C 1.1537425069 -11.5954548881 -1.7297619898
N 0.9070344223 -10.3063059426 -1.0609012297
H 1.9940360161 -11.4859700558 -2.4202471662
H 0.2705411932 -11.8750725620 -2.3110201968
H 1.3821231881 -12.4048323265 -1.0241199208
H 1.7250986567 -9.9841715716 -0.5346053207
H 0.0948392923 -10.3310714695 -0.4301050474
C 2.0145199699 -7.2491729385 -9.2322034954
N 2.6208343178 -6.3975351549 -8.1928558799
H 0.9276016039 -7.1556246738 -9.1686456321
H 2.2840299286 -8.2938184333 -9.0584484307
H 2.3296927104 -6.9670923487 -10.2433440735
H 2.3616309218 -5.4093104353 -8.3114799043
H 3.6394299408 -6.4529284748 -8.1594709271
C -9.4759741605 1.0400143325 -6.5062093384
N -8.6356498860 -0.1342439582 -6.2076273384
H -9.0807914610 1.5639385101 -7.3823678986
H -9.4513007942 1.7034834694 -5.6379217882
H -10.5229788976 0.7726976442 -6.6908368098
H -8.7179569619 -0.8469582135 -6.9287937624
H -8.9074983340 -0.5361401690 -5.2932163626
C -11.5241773193 -3.8871175050 0.0807019714
N -10.2230882337 -3.6003447480 -0.5580904642
H -11.7596161317 -3.0914356475 0.7926237800
H -11.4483275117 -4.8234240262 0.6393537186
H -12.3399727929 -3.9654203437 -0.6477521196
H -10.2307002403 -2.7123962245 -1.0737192056
H -9.9584459439 -4.3346057813 -1.2229443227
C 3.8150587602 -0.8465938528 -10.5086062018
N 3.1299961479 0.2547255789 -9.7960227202
H 3.0960983667 -1.3715792162 -11.1408962392
H 4.2062891135 -1.5565622370 -9.7772551888
H 4.6479633444 -0.4914259873 -11.1268738798
H 2.7760887773 0.9612545479 -10.4371599144
H 3.7479503727 0.7040724818 -9.1181441199
C -2.1862108361 -10.5806048672 4.8766584982
N -3.2313400291 -9.6245356177 5.2515450609
H -1.2101634513 -10.1193040732 5.0560777942
H -2.2647448282 -10.7705833854 3.8015446028
H -2.2516306091 -11.5335635622 5.4232140645
H -3.2384793614 -9.3772509644 6.2397986157
H -4.1661729691 -9.9101807715 4.9581859880
C 10.0279207413 -5.2624652186 -5.1686642646
N 9.2740269754 -4.2015318253 -5.8512771575
H 9.6521761043 -6.2385382880 -5.4845745824
H 9.8566071163 -5.1723430073 -4.0926332442
H 11.1075086389 -5.2250062707 -5.3681324168
H 9.2619273752 -4.2868001252 -6.8653616888
H 9.5771210810 -3.2532309891 -5.5985284667
C 1.5009270072 -12.2266982153 2.4338401935
N 0.7571125488 -11.1224425652 3.0744767130
H 2.1365969859 -12.7184502569 3.1747942121
H 2.1505502847 -11.8108574749 1.6602142615
H 0.8346363517 -12.9730107295 1.9840924241
H 0.2073159518 -11.4517613545 3.8638652785
H 0.1052168439 -10.6756874322 2.4143879469
C 8.2912200352 -7.8666120414 -0.2588590419
N 7.8519787958 -7.4182528196 1.0782327553
H 7.6130540602 -7.4407494597 -1.0025656981
H 8.2299515005 -8.9557013323 -0.3217540235
H 9.3184625415 -7.5560188894 -0.4865344721
H 7.8802710396 -6.3922771870 1.1679322373
H 8.4080047973 -7.8123227892 1.8350591476
C -9.4703154998 5.8591157668 -6.2544489411
N -8.9399770309 4.5604293981 -5.7983969038
H -9.0205007502 6.1181013634 -7.2163773866
H -9.1834608571 6.6273772869 -5.5310568102
H -10.5621381472 5.8572224163 -6.3599269531
H -9.1178802687 3.8218483406 -6.4745820631
H -9.3347071505 4.2763897798 -4.8852825400
C -12.1090786501 0.6192229068 0.7799925484
N -10.8037348753 0.8464575735 0.1248147616
H -12.2350991282 1.3384680975 1.5932234572
H -12.1237093687 -0.3829833665 1.2157679222
H -12.9489997862 0.7153215775 0.0822867049
H -10.7466583892 1.7803057973 -0.2945370565
H -10.6273414545 0.1717615267 -0.6315646712
C 3.3731333948 4.4126934278 -9.1657124068
N 1.9222947894 4.5808809981 -9.3854720046
H 3.6117880357 3.3586290605 -9.0088350063
H 3.6632368814 4.9496121087 -8.2589260008
H 3.9796778150 4.7937689330 -9.9965977283
H 1.5879182311 4.1599115091 -10.2489956022
H 1.6449016516 5.5598922125 -9.3532920719
C 10.0788394304 -0.8618244332 -8.8685184365
N 9.3777685042 0.3427657932 -8.3910201645
H 9.3488099999 -1.5492224723 -9.3030787408
H 10.5318473184 -1.3562274686 -8.0057999010
H 10.8615959805 -0.6435503066 -9.6063469277
H 8.9236352091 0.8724411354 -9.1298833314
H 9.9721918995 0.9490583813 -7.8327232533
C -0.3042822904 -9.5858800539 8.2723971810
N 0.5973293731 -8.5651473248 7.7066536411
H -0.8525660250 -10.0646015944 7.4586501145
H -1.0347591314 -9.1054076295 8.9270584227
H 0.2283025839 -10.3618693574 8.8353780395
H 1.2260528827 -8.9325310442 6.9834615024
H 1.1677200778 -8.0986821585 8.4093714534
C 10.8186974642 -4.6380978850 -1.1003495313
N 11.4314558850 -3.6150301262 -1.9766429089
H 10.0088072045 -5.1394789810 -1.6356179051
H 10.3751346792 -4.1409781669 -0.2333182347
H 11.5436048142 -5.3817240990 -0.7474295393
H 11.8886197342 -4.0139129866 -2.7915288185
H 12.0813698796 -3.0226964168 -1.4594879137
C 5.3495799744 -8.7326414561 8.5897681789
N 5.1145427858 -7.6772977887 7.5994776292
H 5.8739882545 -9.5643520535 8.1128502476
H 4.3895662333 -9.1108123261 8.9516600627
H 5.9401395377 -8.4022334886 9.4550488035
H 5.9554628907 -7.3463532952 7.1301340913
H 4.5574862860 -6.8942864697 7.9367674819
C -10.5312741709 6.0840890936 4.9762401081
N -9.2338841216 6.3618463812 4.3178026765
H -10.5257969171 5.0482235092 5.3229344692
H -11.3444244936 6.1975311719 4.2552446746
H -10.7153788928 6.7448930592 5.8306753300
H -8.4617246335 6.2128563385 4.9775646763
H -9.1745103694 7.3055885290 3.9436884304
C -10.5049635489 7.9393948125 -0.9631165063
N -9.8740979608 7.3398408691 -2.1436678017
H -9.7357984561 8.4109525336 -0.3465537279
H -10.9708592340 7.1466145983 -0.3725176143
H -11.2682023564 8.6909711014 -1.2056603133
H -9.3471319856 7.9948262120 -2.7156260316
H -10.5283769671 6.8040981694 -2.7107103550
C -4.8476135200 10.1450521836 -5.0550759387
N -5.3089186216 9.0427838144 -5.9238176518
H -3.8238669281 10.4188071689 -5.3157672982
H -4.8440794976 9.7994716579 -4.0184931344
H -5.4853939345 11.0342655320 -5.1294046617
H -5.3607665728 9.3001636227 -6.9062213161
H -6.2106049170 8.6810355386 -5.6043131867
C 9.7460993560 4.2111141215 -7.8037721946
N 8.8521363652 5.2587297350 -7.2899826071
H 9.2076685626 3.6132798482 -8.5435299997
H 10.0219910917 3.5558199590 -6.9729412214
H 10.6634660019 4.6057083375 -8.2592385744
H 8.5576426273 5.9302692147 -7.9935439950
H 9.2321947666 5.7395295336 -6.4751860667
C -0.8034686020 -4.6722897318 10.1169446498
N 0.1544016807 -3.9450942426 9.2599204336
H -1.3437299971 -5.4054328083 9.5111625710
H -1.5467080724 -3.9713080420 10.5035146805
H -0.3147782894 -5.1850372838 10.9547445856
H 0.8300035682 -4.5542493697 8.7861483963
H 0.6555557608 -3.2097303238 9.7553795658
C 11.9755618503 2.4398917236 -2.9093844297
N 10.5143311494 2.2526396012 -2.9207004146
H 12.4509304731 1.5170067801 -2.5672347249
H 12.2364853795 3.2312804244 -2.2013868744
H 12.3810062029 2.6986296646 -3.8961872008
H 10.2281836605 1.4781719020 -3.5342493426
H 10.0124354412 3.0949940860 -3.2142185531
C 5.3984285149 -4.1530136210 9.2755557639
N 4.7617416396 -2.9035204713 8.8314840486
H 5.9622298669 -4.5663212715 8.4351423031
H 4.6250054950 -4.8726782775 9.5558978705
H 6.0832658655 -4.0165338630 10.1218098147
H 5.4309191485 -2.2561234163 8.4160854963
H 4.2167972434 -2.4411276457 9.5533268907
C 10.0300029412 -5.6809949677 4.6173420772
N 8.8484572801 -5.2538679864 5.4000301501
H 10.8162992284 -4.9260096974 4.7018439122
H 9.7379605422 -5.7337293343 3.5656318648
H 10.4110399551 -6.6592272822 4.9356654088
H 9.0445011916 -5.2264059646 6.3978481456
H 8.0362899243 -5.8559176884 5.2097802750
C -7.7579158704 10.1983754661 2.8396316176
N -7.4646759737 9.3931580930 1.6469382035
H -6.8983405356 10.8354461621 3.0582937611
H -7.8842982395 9.5394802768 3.7027315621
H -8.6477950717 10.8330861165 2.7339805460
H -7.1573401085 9.9390650221 0.8443822124
H -8.2130456584 8.7618147040 1.3724029652
C -1.1199309824 10.9504286407 2.7406347135
N -2.3384333705 10.3875792273 2.1337150321
H -0.4629617190 11.3075133490 1.9432224327
H -0.5815480938 10.1618638448 3.2755147055
H -1.3208771200 11.7779971105 3.4354883606
H -2.8767734956 11.0658395218 1.5998561445
H -2.9567963051 9.9077605652 2.7878376436
C -0.7142140361 10.3485724748 -6.2104636507
N 0.3111224734 9.5004569565 -5.5800521229
H -0.7211813960 11.3343848324 -5.7386860059
H -1.6889002071 9.8821031217 -6.0481575991
H -0.5583164918 10.4743918220 -7.2886890850
H 1.2509624694 9.8895879577 -5.6361278456
H 0.3317849814 8.5552182807 -5.9863782549
C -5.3515745083 5.6647991428 10.5781096326
N -5.2512172769 5.5354713505 9.1205104328
H -4.6838731085 4.9416559149 11.0551611751
H -6.3687558279 5.4160512092 10.8898266747
H -5.1154659575 6.6706831448 10.9513789229
H -4.3534796708 5.8210902904 8.7295218989
H -6.0030039966 5.9961549824 8.6089685319
C 6.6897289747 9.8037581819 -2.0153040315
N 6.0976436205 9.2775846231 -3.2581723495
H 7.7812421872 9.7687514500 -2.0822629492
H 6.3745667006 9.1651244535 -1.1862968642
H 6.3861174966 10.8368965770 -1.8073543561
H 6.3900697983 9.7879493082 -4.0885855198
H 5.0666114356 9.2725461106 -3.2175284072
C -0.6090893882 3.4207558356 11.6710258964
N -1.6616710496 4.1837905381 10.9708270767
H 0.3599591525 3.6514301362 11.2212563125
H -0.8008160161 2.3543022927 11.5267267422
H -0.5750731157 3.6269926490 12.7475433640
H -1.5817091571 5.1859536092 11.1170300180
H -2.5943114633 3.8562923191 11.2216047252
C 11.3712254463 6.7794112031 -1.5945652630
N 10.1555813685 7.1945102346 -0.8627279189
H 11.0988405965 6.5422303406 -2.6262645520
H 11.7590425128 5.8724457678 -1.1232232447
H 12.1553397689 7.5460688297 -1.5905262949
H 9.7333774158 8.0370198707 -1.2419935402
H 10.3295887571 7.3055468656 0.1337675693
C 4.7354218071 1.0238927140 10.1352197575
N 3.6776831382 1.9602578501 9.7166776377
H 5.4377133757 0.9059566683 9.3055873659
H 4.2850447708 0.0511989525 10.3489123238
H 5.2854137161 1.3602010502 11.0223698554
H 4.0498204149 2.8664132394 9.4378510420
H 2.9515835290 2.0960147334 10.4147350389
C 8.5139985909 5.6329118073 7.7692198836
N 7.3173206841 5.3403748223 6.9562887019
H 9.3938704657 5.2506510897 7.2427523501
H 8.4388478606 5.1135511799 8.7281613099
H 8.6410301626 6.7054819284 7.9618707721
H 7.3511934583 5.7984468408 6.0423971615
H 6.4387757198 5.6141179139 7.3966854786
C -3.0221262796 9.2294063317 7.2619329830
N -2.2762505433 9.4191490531 6.0076081112
H -2.5629466368 8.4188025122 7.8334649113
H -4.0418033998 8.9265017043 7.0098920714
H -3.0572425017 10.1325964209 7.8849393362
H -1.2908643478 9.6503745080 6.1298176761
H -2.7347505910 10.0909922674 5.3977995699
C 6.2909486652 8.9819762926 4.0498858202
N 4.9103930959 9.4245370803 3.7380666431
H 6.4391965055 7.9701707866 3.6593775151
H 6.4186381410 8.9415599798 5.1338618690
H 7.0484771000 9.6480434715 3.6214407193
H 4.7049989722 9.3693184671 2.7384578299
H 4.7148329708 10.3629250782 4.0776134432
C 0.5488070159 7.0184033980 9.9109376370
N 0.1699592889 7.1668492960 8.5007043417
H 1.5324581854 7.4673188722 10.0674319583
H 0.6338107254 5.9520410636 10.1381243771
H -0.1593552126 7.4886584956 10.6078497975
H 0.2423927597 8.1167905984 8.1445111634
H -0.7437282862 6.7763031138 8.2594201492
$end
$rem
jobtyp freq
method pbe0
basis lanl2dz
ecp fit-lanl2dz
mem_total 800000
mem_static 4000
ithrsh_dft 15
vibman_print 4
$end
Any insight into how to make compute a hessian for this system size would be much appreciated!