Failure to converge DFT geometry opt after ~40 steps


Click here for full thread
Clicked A Few Times
Hi all,
I am trying to optimize a 10mer. My input file looks like the following:

start input
memory total 56000 mb


geometry noautoz
C -0.22558294 54.61587325 1.76093421
C -1.39146878 55.20610555 2.26432311
C -1.34605793 56.61127182 2.31814141
C -0.11463949 57.11157198 1.87052025
S 0.97453067 55.88234583 1.35097261
H -2.22495843 54.60497370 2.59001861
C -0.22566375 60.97244931 2.42444426
C -1.37373380 60.33612655 2.82275782
C -1.30056556 58.93094371 2.62215034
C -0.09623846 58.53276422 2.04515533
S 0.96803244 59.86943360 1.77046909
H -2.21796863 60.86421207 3.25125190
C -2.17352609 57.75005419 2.79356780
C -5.62920826 54.80374312 2.70229426
C -6.50518281 54.93106080 3.78642615
C -6.35441938 55.94415869 4.74577186
C -5.31617538 56.85839888 4.58170261
C -4.43197420 56.78056872 3.48722808
C -4.67745478 55.81596445 2.49404795
H -7.23780531 54.13471506 3.92823283
H -5.21740498 57.71376225 5.25082114
H -4.00435982 55.74301146 1.64628000
C -3.42976507 57.83499348 3.30358515
C -5.88286277 53.77951010 1.61637660
H -6.63088722 53.04802890 1.93743889
H -4.94889364 53.24802147 1.40153034
H -6.23107943 54.21016744 0.67226176
C -7.25460938 56.00584965 5.95804119
H -7.02466991 55.27123710 6.73594233
H -8.29796341 55.85191572 5.65409368
H -7.19822229 56.98921903 6.43950598
C 0.59593771 50.24410727 1.26949497
C -0.64585273 50.76451016 1.76846481
C -0.92991217 52.19296371 1.92673361
C 0.03236534 53.20384498 1.58801190
C 1.25510521 52.67649542 1.08173663
C 1.54575082 51.26292581 0.93992094
N -2.16126532 52.42100833 2.40763970
N -1.67108696 49.99043250 2.14254730
S -2.88003507 50.97001343 2.64375351
H -3.69987922 58.80435873 3.72102378
N 2.77801427 50.90056582 0.47184842
N 2.20069220 53.58509119 0.70882156
C 3.66718721 51.80273603 0.13510184
C 3.36358323 53.20586813 0.24294812
C 4.35181449 54.26530749 -0.16464931
H 3.89510755 55.25060198 -0.06920304
H 4.68266304 54.12462761 -1.20003727
H 5.25012775 54.23304204 0.46359684
C 5.00403066 51.33122056 -0.37346710
H 5.10820484 50.25885607 -0.20261734
H 5.83075138 51.85065862 0.12169497
H 5.10662217 51.52087062 -1.44938245
H 0.00301561 62.02801268 2.47133683
C 0.58128500 42.43596336 0.51319404
C 1.79435955 43.07110771 0.19954138
C 1.79660731 44.45070469 0.43107163
C 0.55043889 44.90993141 0.90985102
S -0.60420026 43.64071119 1.11081152
H 2.61922338 42.50507422 -0.19773635
C 0.81979497 48.82439572 1.11797451
C 1.97402909 48.16655355 0.66383265
C 1.84706779 46.77767476 0.61166202
C 0.58330100 46.32473446 1.02208270
S -0.45931065 47.61590235 1.49571429
H 2.85115469 48.73046412 0.39076052
C 2.68514724 45.62045694 0.23506392
C 6.04322645 42.56611844 -0.13329903
C 6.97168345 42.87412286 -1.13276152
C 6.95770808 44.10941126 -1.80486046
C 5.90323276 44.98580778 -1.54298452
C 5.04474448 44.78226685 -0.43568185
C 5.01686597 43.47915489 0.12806990
H 7.74692674 42.14522970 -1.35627631
H 5.86263768 45.94321633 -2.06042123
H 4.39237488 43.34000677 1.01136452
C 3.94319901 45.73772989 -0.24789840
C 6.20858829 41.33524237 0.73160416
H 6.91074013 40.63036950 0.27602005
H 5.24098549 40.83094677 0.83227759
H 6.56846646 41.55013777 1.74226505
C 7.89658139 44.35527889 -2.96569887
H 7.66698638 43.77557240 -3.86579683
H 8.91748583 44.09475344 -2.66357174
H 7.89208316 45.41273012 -3.24686013
C -0.37312350 38.09702152 0.02752351
C 0.91249568 38.66158939 -0.27734580
C 1.24321566 40.07896847 -0.11456210
C 0.28405847 41.03470377 0.37122476
C -0.98649730 40.46082562 0.68067402
C -1.32080934 39.06272943 0.50296237
N 2.50791500 40.35257879 -0.46155537
N 1.93896973 37.94218955 -0.74282089
S 3.20583550 38.95526019 -0.95508369
H 4.29929952 46.76525695 -0.37417568
N -2.59154057 38.66028572 0.79963171
N -1.92851464 41.30758555 1.17855614
C -3.48017664 39.50879063 1.26113274
C -3.13305094 40.88637978 1.47767943
C -4.11702264 41.87614942 2.04051436
H -3.62543563 42.83708334 2.19499863
H -4.52685712 41.52969008 2.99608107
H -4.96744325 42.02069464 1.36342178
C -4.86278315 38.99520529 1.56589608
H -4.97533728 37.98289783 1.17568656
H -5.63705603 39.63311680 1.12727844
H -5.04491964 38.97077524 2.64758578
C -0.55792115 30.31340599 -0.87532996
C -1.77447391 30.90176438 -0.48518520
C -1.74082557 32.29858065 -0.42169160
C -0.46501957 32.81366090 -0.74356982
S 0.67331807 31.58420440 -1.16443053
H -2.62517619 30.28679564 -0.24480589
C -0.63789849 36.68831197 -0.13010242
C -1.82815093 35.98525624 0.12967225
C -1.73513718 34.61456131 -0.10818557
C -0.46395008 34.21842194 -0.55795604
S 0.62969367 35.54517467 -0.70362662
H -2.70392221 36.50674750 0.48108890
C -2.61276943 33.42864525 -0.01807649
C -6.00426824 30.41762608 -0.37025940
C -7.03153901 30.60501067 0.56984735
C -6.92012121 31.57124993 1.58140004
C -5.93385435 32.54979925 1.45403893
C -4.93832886 32.45689385 0.46172593
C -5.01526814 31.40614911 -0.46649850
H -7.80635898 29.84333893 0.62246282
H -5.86594631 33.31253854 2.22786125
H -4.34252410 31.40680917 -1.32276926
C -3.89083276 33.47831663 0.42716935
C -6.20707821 29.44402526 -1.52127567
H -6.91091852 28.65850318 -1.22748500
H -5.23811863 28.97709594 -1.72862595
H -6.57125752 29.87134265 -2.45916374
C -8.02701571 31.72357909 2.60855114
H -7.82949292 30.92060542 3.34385974
H -9.03448670 31.54378807 2.23527056
H -8.00024620 32.69000594 3.11275724
C 0.33945809 25.94674148 -1.17335296
C -0.96142440 26.46483702 -0.84889342
C -1.27656953 27.89303356 -0.76640788
C -0.28483220 28.90750516 -1.00700716
C 0.99310265 28.38127899 -1.37157315
C 1.30994226 26.96990492 -1.44047617
N -2.55903410 28.11761901 -0.45260773
N -2.01756599 25.68764426 -0.58839338
S -3.29258216 26.66343076 -0.27094309
H -4.22879116 34.46337874 0.75815489
N 2.58453419 26.61072350 -1.77196133
N 1.95956919 29.29073605 -1.67050577
C 3.49497769 27.51622514 -2.04533587
C 3.16999192 28.91464124 -2.00666964
C 4.18133199 29.97710404 -2.34339564
H 3.70355966 30.95699442 -2.33109853
H 4.62341946 29.80828178 -3.33220228
H 5.01110053 29.98224058 -1.62609992
C 4.87836516 27.04728483 -2.41174138
H 4.97659405 25.98134571 -2.20085717
H 5.64939566 27.59078042 -1.85602106
H 5.07966217 27.20725267 -3.47838584
C 0.55753359 18.10942209 -1.35783388
C 1.79157098 18.75156375 -1.57082491
C 1.73652014 20.14490270 -1.46392971
C 0.42981343 20.60595017 -1.18293424
S -0.71819537 19.32448401 -1.02245041
H 2.67654051 18.18465318 -1.80978243
C 0.59976117 24.52988468 -1.22143333
C 1.81427558 23.87125085 -1.48811060
C 1.71758250 22.48104149 -1.46607970
C 0.42054187 22.02261516 -1.17664523
S -0.69621205 23.31499171 -0.92488511
H 2.70828824 24.43958155 -1.68762502
C 2.62043671 21.32312472 -1.64050507
C 6.13455281 18.42902244 -1.27706010
C 7.10054276 18.61858075 -2.27422492
C 7.11008854 19.77321549 -3.07292584
C 6.09596565 20.71109765 -2.89093532
C 4.97664340 20.42405099 -2.07687200
C 5.03988563 19.30270801 -1.23439755
H 7.96125935 17.95356249 -2.32713747
H 6.03251462 21.53893110 -3.58714285
H 4.28622379 19.15859707 -0.46491448
C 3.93401152 21.44608448 -1.94958328
C 6.16307442 17.20248429 -0.39372571
H 6.87745022 16.46137816 -0.76313444
H 5.18040663 16.72692570 -0.31459907
H 6.46989259 17.47837909 0.62311484
C 8.23271877 20.01263630 -4.05735816
H 8.07708326 19.35441286 -4.92856447
H 9.21720332 19.75994956 -3.66074548
H 8.23797921 21.04111848 -4.42458291
C -0.25126767 13.71691985 -1.51754856
C 1.05661741 14.28679529 -1.69108084
C 1.33826474 15.72345376 -1.63661869
C 0.30310652 16.69472239 -1.39868569
C -0.99128697 16.11584620 -1.21511542
C -1.27443330 14.69764127 -1.28921616
N 2.63530207 15.99945024 -1.82383767
N 2.15129995 13.55485274 -1.92126967
S 3.42070924 14.57946529 -2.05527873
H 4.27080274 22.46592031 -2.14313229
N -2.56716311 14.28885561 -1.13239034
N -2.00869025 16.97892212 -0.95054040
C -3.52730242 15.15200080 -0.89316252
C -3.23788596 16.55393136 -0.78101272
C -4.30821201 17.56651501 -0.47488146
H -3.85866681 18.55237715 -0.35399808
H -4.85084121 17.30806835 0.44180088
H -5.05486034 17.61640642 -1.27669732
C -4.92967973 14.62743306 -0.72917754
H -4.97634073 13.58666363 -1.05262800
H -5.65130678 15.21195731 -1.30859796
H -5.24794956 14.67526395 0.31981469
C -0.22893689 5.87495747 -1.50241351
C -1.49838698 6.47701704 -1.42099319
C -1.47523511 7.87083218 -1.52069970
C -0.16204892 8.37670096 -1.65903053
S 1.03556359 7.13037822 -1.70723433
H -2.38622645 5.88402292 -1.27383889
C -0.46902651 12.29301448 -1.55872981
C -1.68183854 11.58957149 -1.44066088
C -1.53583474 10.20486303 -1.48701469
C -0.20043763 9.79332343 -1.64644253
S 0.89089247 11.12770238 -1.75302662
H -2.61091120 12.12266690 -1.31925347
C -2.41113626 9.01638716 -1.42588901
C -5.67885773 5.92281092 -2.10280575
C -6.84839541 6.16527188 -1.36892749
C -6.94927750 7.25335248 -0.48834856
C -5.94088534 8.21459733 -0.51192676
C -4.75482739 8.01294285 -1.24548264
C -4.73171140 6.96427281 -2.19172204
H -7.64989369 5.42927329 -1.38664581
H -6.02838698 9.09469796 0.11987303
H -3.84348359 6.81411787 -2.79721749
C -3.75415803 9.08466051 -1.26300285
C -5.63930423 4.79916274 -3.12173507
H -6.39235575 4.04608413 -2.86260241
H -4.64776315 4.33142716 -3.06427357
H -5.80186936 5.08366910 -4.16316102
C -8.20795509 7.46470606 0.32464603
H -8.14859302 6.79788908 1.19993450
H -9.12777341 7.20264960 -0.20078685
H -8.29036615 8.48713228 0.70010745
C 0.68971613 1.51990081 -1.11049936
C -0.64602648 2.05048041 -1.10460636
C -0.96281919 3.47313346 -1.24924141
C 0.06261231 4.47006649 -1.41199010
C 1.38447737 3.92677267 -1.45899191
C 1.69986294 2.52242156 -1.29724934
N -2.28022958 3.71132019 -1.21535643
N -1.73722114 1.29123626 -0.96381315
S -3.04390045 2.27566019 -1.01143785
H -4.15186480 10.08716423 -1.09740415
N 3.01188996 2.14823500 -1.32538653
N 2.39603644 4.81054256 -1.67343458
C 3.96427340 3.03037174 -1.52369869
C 3.64665607 4.41701194 -1.72153598
C 4.70881472 5.44929196 -1.99009007
H 4.24125272 6.41368427 -2.19037991
H 5.32865044 5.16931181 -2.84978421
H 5.38539108 5.56200265 -1.13443216
C 5.38793309 2.53909864 -1.55453874
H 5.43900593 1.52743513 -1.14925803
H 6.05429327 3.18747599 -0.97709516
H 5.77300691 2.51521497 -2.58194046
C 0.84113112 -6.29001757 -0.46677855
C 2.10245238 -5.66559759 -0.48024823
C 2.05043138 -4.26819919 -0.51543566
C 0.72065266 -3.78941825 -0.55496913
S -0.45647399 -5.05326627 -0.51325467
H 3.00533651 -6.25359993 -0.47902246
C 0.94361510 0.11009444 -0.95143901
C 2.18013653 -0.56021977 -0.89288519
C 2.06549739 -1.94254670 -0.74921671
C 0.73073853 -2.38003121 -0.68846130
S -0.39908471 -1.08075790 -0.80251450
H 3.10214830 -0.00580064 -0.96331920
C 2.96880911 -3.10716006 -0.61830789
C 6.26023515 -5.96628532 0.72483296
C 7.45384859 -5.81041693 0.01411914
C 7.61179556 -4.80466433 -0.95415510
C 6.61630180 -3.82286854 -1.04026129
C 5.37524566 -3.98545217 -0.39358089
C 5.20315553 -5.08860675 0.45898103
H 8.25441219 -6.53185433 0.16771542
H 6.73501560 -3.01270476 -1.75570848
H 4.29855660 -5.15466210 1.05675186
C 4.31998209 -3.00372291 -0.64692631
C 6.09498432 -7.07785531 1.73531174
H 6.86360375 -7.84475295 1.59729189
H 5.11341543 -7.55303610 1.63856867
H 6.17896155 -6.70885854 2.76361145
C 8.95273990 -4.60266016 -1.62915921
H 9.00670917 -5.34077875 -2.44685890
H 9.81619677 -4.79243315 -0.99040916
H 9.05033544 -3.61054389 -2.07451729
C 0.00976840 -10.68023659 -0.47414073
C 1.33395432 -10.12836069 -0.39262232
C 1.62229027 -8.69189990 -0.37529408
C 0.57791952 -7.70334924 -0.43844244
C -0.73681962 -8.26428537 -0.47721922
C -1.02247225 -9.68339982 -0.50794341
N 2.93343990 -8.43325785 -0.29055226
N 2.43895653 -10.87789331 -0.32573435
S 3.72492159 -9.86813574 -0.24544511
H 4.70227234 -2.00445446 -0.86420125
N -2.32803097 -10.07700612 -0.56578262
N -1.77210308 -7.38228891 -0.48276943
C -3.30277239 -9.19737517 -0.57440125
C -3.01790981 -7.79105987 -0.52061243
C -4.11027133 -6.75547790 -0.51601289
H -3.67314268 -5.76286758 -0.40384310
H -4.82555311 -6.92446955 0.29714078
H -4.68816693 -6.78407512 -1.44835741
C -4.71908872 -9.70795226 -0.62951439
H -4.72060432 -10.76921200 -0.88144044
H -5.31640535 -9.16595997 -1.36991954
H -5.21980412 -9.58726443 0.33914476
C -0.14503123 -18.52032098 -0.18592036
C -1.37817357 -17.89531081 -0.44587530
C -1.29908959 -16.50621226 -0.57519672
C 0.01735824 -16.02519738 -0.38828611
S 1.15857937 -17.29146059 -0.09393398
H -2.28877282 -18.46761381 -0.51466840
C -0.21926266 -12.10287855 -0.50485507
C -1.43689111 -12.78686145 -0.67078210
C -1.31469885 -14.17400731 -0.62612157
C 0.00858568 -14.60773503 -0.42925956
S 1.12048320 -13.29059649 -0.30892454
H -2.35489743 -12.23843809 -0.80603323
C -2.20461173 -15.34695155 -0.75473140
C -5.26428238 -18.38862301 -2.20902835
C -6.56138201 -18.14406159 -1.74613094
C -6.85097814 -17.04352997 -0.92071264
C -5.86769026 -16.05998510 -0.77540155
C -4.53933639 -16.29462956 -1.18402438
C -4.28548887 -17.40403875 -2.01028618
H -7.33219253 -18.88663716 -1.93953104
H -6.08884248 -15.16981331 -0.19383318
H -3.28287925 -17.56884451 -2.38962483
C -3.54228907 -15.24373202 -0.95706217
C -4.96950125 -19.58206393 -3.09007268
H -5.77394769 -20.32075443 -3.02946969
H -4.03726406 -20.06000543 -2.77311376
H -4.85091774 -19.31272213 -4.14621968
C -8.27318626 -16.78307732 -0.47170899
H -8.46837305 -17.42081932 0.40286461
H -9.03105240 -17.03600955 -1.21692332
H -8.42919345 -15.74703801 -0.16024232
C 0.54644124 -22.88957308 0.45099715
C -0.73980591 -22.32751440 0.14314307
C -0.97851649 -20.89959906 -0.07753481
C 0.08062759 -19.92805364 0.00209796
C 1.35775157 -20.49916600 0.29618261
C 1.59118020 -21.90932068 0.53259980
N -2.26095460 -20.63099990 -0.35470638
N -1.85217320 -23.05994189 0.02721574
S -3.08630651 -22.04628909 -0.32894384
H -3.94245433 -14.23122240 -0.91032106
N 2.85756335 -22.31102994 0.84711405
N 2.40921787 -19.63715414 0.34805840
C 3.84556020 -21.44841121 0.90579525
C 3.61975799 -20.05734247 0.62765563
C 4.73888439 -19.05150995 0.64874590
H 4.36556767 -18.07816630 0.32954815
H 5.55711130 -19.35365499 -0.01487980
H 5.16480326 -18.95091991 1.65439127
C 5.21727857 -21.96008065 1.25972398
H 5.15374223 -23.00110881 1.57879274
H 5.67118374 -21.37132757 2.06397120
H 5.89387488 -21.90074684 0.39812212
C 0.36794106 -30.70893847 0.91824744
C 1.61920211 -30.12233760 1.18151011
C 1.60889613 -28.72359581 1.18208840
C 0.32739813 -28.20512659 0.88848674
S -0.86436924 -29.43371147 0.65512342
H 2.48827880 -30.73782013 1.34433475
C 0.72543816 -24.30785354 0.63765076
C 1.90590239 -25.01437515 0.93465735
C 1.72910857 -26.39515036 1.02196617
C 0.39987862 -26.79377153 0.79868701
S -0.64841343 -25.46129432 0.48042012
H 2.83591150 -24.48565802 1.06860187
C 2.55753043 -27.58871323 1.30228183
C 5.42030588 -30.57589311 3.22299187
C 6.72901358 -30.46957938 2.74521702
C 7.12438360 -29.42591498 1.89410446
C 6.18470317 -28.44401534 1.57921124
C 4.83994970 -28.55412268 1.98444020
C 4.45763683 -29.68070020 2.73364445
H 7.48188469 -31.18200326 3.06605631
H 6.47108892 -27.63645485 0.91113434
H 3.45790948 -29.70077103 3.16514310
C 3.88979279 -27.53053437 1.54580646
C 5.00636803 -31.71593974 4.12407594
H 5.78091788 -32.48586246 4.17790192
H 4.07398389 -32.18361218 3.79337245
H 4.83743678 -31.34779303 5.14358618
C 8.56783944 -29.29829594 1.46172877
H 8.76710475 -30.05633311 0.68717054
H 9.28192221 -29.49218042 2.26454145
H 8.77766670 -28.31697663 1.03135321
C -0.52960725 -35.06879441 0.53845837
C 0.76531723 -34.55786692 0.89346111
C 1.07121876 -33.13283081 1.03897946
C 0.07597958 -32.11435372 0.83165584
C -1.21724315 -32.63619070 0.51865191
C -1.51671565 -34.04383935 0.35789045
N 2.34786548 -32.91469066 1.37967318
N 1.82506225 -35.33949387 1.12593165
S 3.09073512 -34.37067793 1.49613166
H 4.33676667 -26.53987913 1.44148966
N -2.79148236 -34.39743175 0.01917070
N -2.21720960 -31.72625691 0.36756384
C -3.72845994 -33.49086005 -0.13231072
C -3.43754438 -32.09812570 0.06491495
C -4.49676544 -31.03743422 -0.06865152
H -4.07974224 -30.06558990 0.19668207
H -5.35394943 -31.24625436 0.58172803
H -4.88132442 -30.98671135 -1.09464474
C -5.11312098 -33.95408556 -0.50388120
H -5.09115913 -35.01293468 -0.76427641
H -5.51229108 -33.38944832 -1.35304571
H -5.80835603 -33.81666753 0.33364358
C -0.80214911 -42.90478099 0.33405773
C -1.98558148 -42.24784441 -0.04470223
C -1.88130720 -40.85377406 -0.07987267
C -0.59730572 -40.40762252 0.30602938
S 0.48724653 -41.70420745 0.66600894
H -2.88254208 -42.80365011 -0.26227712
C -0.77366378 -36.48313707 0.39657140
C -1.96495516 -37.13160874 0.02662833
C -1.86415460 -38.52201307 0.00028143
C -0.58639235 -38.98979046 0.34958508
S 0.51105609 -37.70592773 0.70716983
H -2.84815636 -36.55784197 -0.20282629
C -2.74071479 -39.66973186 -0.31710132
C -5.62837090 -42.51826968 -2.41358930
C -6.95710150 -42.33570161 -2.01234956
C -7.36699328 -41.16316133 -1.35234058
C -6.37933446 -40.29398011 -0.89252783
C -5.02248242 -40.46406391 -1.24590229
C -4.65031659 -41.67247418 -1.87015458
H -7.72824514 -42.98831023 -2.40898563
H -6.66483159 -39.44410470 -0.28026325
H -3.61754712 -41.78629450 -2.19017933
C -4.04362707 -39.53650283 -0.66460661
C -5.21743846 -43.72322731 -3.22799333
H -6.03634312 -44.44174761 -3.32184760
H -4.35480958 -44.24063684 -2.79515248
H -4.93316847 -43.41083077 -4.23989728
C -8.81602002 -40.97960607 -0.95925252
H -9.13439904 -41.67003590 -0.16744212
H -9.46991307 -41.16458609 -1.81710595
H -8.99685225 -39.96352609 -0.59791208
C -0.21717808 -47.31359900 0.77338479
C -1.46068288 -46.71648697 0.37634754
C -1.66417524 -45.27463141 0.22182167
C -0.61122277 -44.32528164 0.46640272
C 0.62126891 -44.93050115 0.85813376
C 0.81728338 -46.35665773 1.02615939
N -2.91109500 -44.97094832 -0.16271231
N -2.56354220 -47.42427608 0.10620513
S -3.74545803 -46.37241801 -0.30576201
H -4.42532171 -38.51236287 -0.63843078
N 2.04221143 -46.79550314 1.44415347
N 1.66867306 -44.08852207 1.07555529
C 3.02386314 -45.95319635 1.66006118
C 2.83952034 -44.54222893 1.45077397
C 3.95786184 -43.55573568 1.65252385
H 3.62456624 -42.55781606 1.36678663
H 4.83595712 -43.82209302 1.05317900
H 4.28252859 -43.53069424 2.69977263
C 4.34882741 -46.50918006 2.11230089
H 4.23348727 -47.55594866 2.39634684
H 4.74918024 -45.95338785 2.96605600
H 5.08851187 -46.44701269 1.30398863
C -0.43805369 -55.14320675 0.55975708
C 0.77174062 -54.59648286 1.00686684
C 0.75510710 -53.20010812 1.13896023
C -0.48572831 -52.65168289 0.75816652
S -1.64068950 -53.84416050 0.28896954
H 1.62417130 -55.22645141 1.20210588
C -0.06342945 -48.74749446 0.87633201
C 1.07447642 -49.48406873 1.24193166
C 0.88844713 -50.86889590 1.19582615
C -0.40634529 -51.23274427 0.80130475
S -1.41311185 -49.87031849 0.48342671
H 1.98636035 -48.97818953 1.51521140
C 1.68458853 -52.08929978 1.45602250
C 4.32488959 -55.28218794 3.35097700
C 5.69851416 -55.06604724 3.16622271
C 6.17382861 -53.96573638 2.43413997
C 5.26585446 -52.97267260 2.06953309
C 3.87754310 -53.14675499 2.25304850
C 3.43207470 -54.28482100 2.94301850
H 6.38748394 -55.88342963 3.39202418
H 5.61630105 -52.10106340 1.52022877
H 2.38178294 -54.37390646 3.20138688
C 2.97961904 -52.05817117 1.85883827
C 3.82697212 -56.48052462 4.12571783
H 4.61431235 -57.23288637 4.22840076
H 2.98275926 -56.94462842 3.60288936
H 3.48296945 -56.21671687 5.13115617
C 7.64689689 -53.83084810 2.12486690
H 7.93495271 -54.50068460 1.30194229
H 8.27370549 -54.10794134 2.97716111
H 7.89950439 -52.81229878 1.81931739
C -1.25369824 -59.38377127 -0.30012151
C 0.00076827 -58.97219144 0.17829413
C 0.28218308 -57.56850084 0.48875183
C -0.71598464 -56.53962018 0.30612484
C -1.97499789 -57.01607204 -0.15868374
C -2.22871040 -58.41039489 -0.46033445
N 1.53286083 -57.38862041 0.93886189
N 1.04510593 -59.79311306 0.39852683
S 2.26480808 -58.85530264 0.95169459
H 3.43385015 -51.06772752 1.88502101
N -3.46599583 -58.80434720 -0.92505325
N -2.98440541 -56.11313569 -0.32811270
C -4.39892343 -57.90234136 -1.07660715
C -4.15627154 -56.50515863 -0.76005470
C -5.23798886 -55.47189911 -0.92157136
H -4.87057645 -54.50057422 -0.58942189
H -6.12921325 -55.73305804 -0.33889600
H -5.55662065 -55.39047212 -1.96795050
C -5.74235926 -58.35537539 -1.58392676
H -5.69764903 -59.42052029 -1.81400827
H -6.03787350 -57.80706741 -2.48537352
H -6.52435499 -58.18913532 -0.83342184
H -1.46243772 -60.41915655 -0.53592956
end

basis
C library 6-31G*
S library 6-31G*
H library 6-31G*
N library 6-31G*
end

dft
XC B3LYP
NOIO
NOPRINT
DIRECT
MAXITER 150
end

task dft optimize



The odd thing is that after ~40 steps, I get the following error:



dft optimize failed                                                                                0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
3: task dft optimize
------------------------------------------------------------------------
------------------------------------------------------------------------
This type of error is most commonly associated with calculations not reaching
convergence criteria
-----------------------------

This is despite the fact that the energy, in general, appears to be converging. The energy appeared to be converged up to the tenths decimal place prior to the error message. In order to show this, I tried attaching the resulting output file, but it does not look like there is an option for this forum. Any ideas on what is going on and how I can fix this issue?

Cheers,
Zack