I attempted to calculate the vibrational frequencies of my titanium complex in its T₁ (triplet) state, but I consistently encounter the following Q-Chem fatal error:
“Fatal error occurred in module progman/main.C, line 178: Problem running Q-Chem: std::bad_alloc”
How can I resolve this issue?
Below is my output file for the calculation that resulted in the error:
User input:
$molecule
0 1
Ti1 3.823936362 0.066291492 -0.808271328
O2 4.450277153 1.584925750 0.092110326
C3 5.631739450 2.176153859 0.059776612
C4 6.106877636 2.919005575 1.176065366
C5 7.408723945 3.413375190 1.105304052
H6 7.800911048 3.956141760 1.962858155
C7 8.247827415 3.274014967 -0.025337070
C8 7.712169355 2.658141898 -1.145048645
H9 8.287796552 2.574286609 -2.067524203
C10 6.410448935 2.102537688 -1.132171085
C11 5.856782228 1.583307157 -2.356256027
H12 6.387146221 1.870380937 -3.277205032
N13 4.764268357 0.862835137 -2.479891395
C14 4.204986319 0.691856715 -3.815389188
H15 4.825838792 1.240925354 -4.546116773
H16 3.206247253 1.159338275 -3.809527033
O17 5.286389578 -1.019531928 -0.123741607
C18 5.546950801 -2.281778829 0.053068981
C19 6.633336822 -2.704456969 0.887923684
C20 6.798073792 -4.070194579 1.090901606
H21 7.606812784 -4.393550945 1.744241995
C22 5.997887310 -5.076161319 0.497042153
C23 5.018607840 -4.652027709 -0.385714096
H24 4.407488942 -5.371016120 -0.933803062
C25 4.786671428 -3.279492513 -0.628396235
C26 3.936010423 -2.918477802 -1.736036343
H27 3.654382198 -3.759693931 -2.395610728
N28 3.571935019 -1.732332635 -2.090654001
C29 3.046917394 -1.545171103 -3.426477280
H30 2.108397914 -0.975038585 -3.375369399
H31 2.842357436 -2.522155017 -3.903360750
C32 4.056659339 -0.764624762 -4.306590592
C33 5.422979620 -1.459763972 -4.303534731
H34 5.329028181 -2.516673163 -4.601213926
H35 5.886568206 -1.427658897 -3.307420412
H36 6.107776696 -0.968820697 -5.013415422
C37 3.485833868 -0.713061630 -5.730758255
H38 3.375959843 -1.727565242 -6.145225862
H39 4.149642001 -0.146802308 -6.403118469
H40 2.494960041 -0.230725254 -5.747711028
C41 5.171671021 3.237924793 2.358899622
C42 3.956883462 4.026320033 1.817100451
H43 3.279434193 4.291085794 2.646026262
H44 3.392194044 3.433048622 1.085970631
H45 4.285064470 4.959230941 1.332090625
C46 4.674080814 1.964673004 3.072326451
H47 3.961005434 2.244620499 3.865430494
H48 5.508717315 1.428028365 3.544021181
H49 4.166226164 1.281632997 2.381549153
C50 5.869495937 4.115891045 3.410944554
H51 5.163870078 4.339322286 4.226025062
H52 6.208035366 5.076680260 2.992508906
H53 6.739380774 3.608883151 3.857593452
C54 9.677751242 3.831040343 0.024820903
C55 9.629544887 5.359411435 0.231809446
H56 10.648679666 5.776702329 0.285519081
H57 9.108837893 5.626156617 1.163907775
H58 9.099752217 5.849206880 -0.600306071
C59 10.452362951 3.540122515 -1.268938803
H60 11.477945631 3.931953133 -1.187261104
H61 9.982007869 4.017990286 -2.142153357
H62 10.520579614 2.458849645 -1.464242549
C63 10.437932047 3.177722859 1.198746446
H64 11.467960779 3.566452451 1.257704897
H65 10.487624494 2.084922628 1.071320155
H66 9.949488176 3.379671105 2.163703524
C67 7.578120564 -1.667416971 1.515733265
C68 6.787380254 -0.741337316 2.459056263
H69 7.455264616 0.030973587 2.874551601
H70 6.353180575 -1.310891654 3.296352923
H71 5.976804383 -0.238210635 1.924239076
C72 8.700526853 -2.328332259 2.330824075
H73 9.351850685 -1.546927407 2.751673401
H74 9.330932787 -2.988525213 1.713825332
H75 8.306209481 -2.915885389 3.174795632
C76 8.236289404 -0.821019599 0.402409088
H77 8.913489712 -0.074854330 0.849260687
H78 7.485390519 -0.280934184 -0.185409988
H79 8.825460685 -1.460755553 -0.274547688
C80 6.277019863 -6.551166726 0.814171698
C81 5.304047507 -7.488615784 0.083401901
H82 5.520853160 -8.535338669 0.348065696
H83 5.395616564 -7.397266555 -1.010157038
H84 4.257906594 -7.283556772 0.358348393
C85 6.126249250 -6.783823156 2.332342420
H86 6.325078860 -7.837739223 2.588568320
H87 5.106448649 -6.535937242 2.666112483
H88 6.826445297 -6.161681336 2.909939797
C89 7.713290077 -6.910317844 0.379149031
H90 7.933423411 -7.968774126 0.595537468
H91 8.462828585 -6.298999643 0.903763883
H92 7.843903677 -6.746472807 -0.702032802
O93 2.512645784 -0.831522576 0.476098873
O94 2.019959998 0.618249396 -1.583541186
C95 0.970880754 0.214000653 -0.935998982
C96 1.258948200 -0.616005465 0.251270249
C97 0.204629556 -1.092262684 1.057959455
H98 0.417826804 -1.700853375 1.937028521
O99 -2.673408895 0.234257850 -0.662304820
O100 -2.201788680 -1.140881659 1.322985904
C101 -1.098008645 -0.778848377 0.689373537
C102 -1.378309709 0.033677627 -0.486051935
C103 -0.354736929 0.526784273 -1.287714347
H104 -0.566700535 1.147780060 -2.158245145
Ti105 -3.875386849 -0.378243808 0.696913516
O106 -4.773836065 -1.880336214 -0.000559706
C107 -6.028651520 -2.247809175 0.139326468
C108 -6.699658570 -2.973513349 -0.887809535
C109 -8.066838678 -3.175581751 -0.720107727
H110 -8.611562762 -3.673304115 -1.519998907
C111 -8.801622778 -2.797886409 0.430857140
C112 -8.089625800 -2.241772325 1.480360150
H113 -8.578312659 -1.997083734 2.423908027
C114 -6.711222870 -1.954883190 1.354632273
C115 -5.972516138 -1.527887951 2.520150543
H116 -6.482234964 -1.690479678 3.484949256
N117 -4.765471333 -1.057216496 2.543859278
C118 -4.071955070 -0.942381412 3.818933161
H119 -4.686955143 -1.392628738 4.618592945
H120 -3.146538036 -1.533671766 3.731088596
O121 -5.232236615 0.807247816 0.102953598
C122 -5.313721662 2.092720234 -0.168135340
C123 -6.311684006 2.604705310 -1.049230859
C124 -6.277614704 3.969769565 -1.325019756
H125 -7.016619378 4.369766000 -2.016629121
C126 -5.350879640 4.880675285 -0.767234500
C127 -4.441113966 4.372421755 0.145494902
H128 -3.727619864 5.025417300 0.648887033
C129 -4.410993710 2.995175533 0.458011301
C130 -3.572640186 2.559001969 1.545857504
H131 -3.118910661 3.369191064 2.141275271
N132 -3.366859838 1.342512270 1.931482972
C133 -2.722040531 1.124844975 3.214328889
H134 -1.864109390 0.451630960 3.076760049
H135 -2.350915563 2.082634841 3.621201448
C136 -3.700761129 0.497056642 4.235435490
C137 -4.966675153 1.352310657 4.362519436
H138 -4.714318629 2.388210051 4.640387309
H139 -5.527304981 1.382720348 3.417449297
H140 -5.633205567 0.948619971 5.141397707
C141 -2.971880000 0.414295543 5.584152385
H142 -2.703288974 1.418787387 5.946097815
H143 -3.607298665 -0.059187997 6.348998496
H144 -2.045251337 -0.175685906 5.500992373
C145 -5.912339991 -3.582939408 -2.063598448
C146 -4.864321514 -4.552701731 -1.470598644
H147 -4.311988548 -5.052055741 -2.282776766
H148 -4.140715829 -4.018952951 -0.840623706
H149 -5.350990826 -5.330291120 -0.860584537
C150 -5.194373573 -2.517774163 -2.918439884
H151 -4.582464860 -3.020363325 -3.684695568
H152 -5.918389443 -1.874863638 -3.437930877
H153 -4.532164864 -1.883100848 -2.318520244
C154 -6.831531924 -4.385120121 -2.999448998
H155 -6.232602192 -4.819732695 -3.814093282
H156 -7.336099421 -5.214258116 -2.479266953
H157 -7.601968707 -3.746808543 -3.459347268
C158 -10.316186516 -3.037694407 0.470386635
C159 -10.618308153 -4.535802701 0.259820592
H160 -11.705418118 -4.713456430 0.286404252
H161 -10.248693374 -4.900066693 -0.710500128
H162 -10.151148952 -5.145919663 1.048656486
C163 -10.929139853 -2.607372785 1.811395723
H164 -12.014938396 -2.789104824 1.803694669
H165 -10.504082683 -3.175069134 2.653716504
H166 -10.773297243 -1.534811521 2.005231294
C167 -10.979922512 -2.216626534 -0.655214233
H168 -12.070784150 -2.372422699 -0.655758738
H169 -10.785242109 -1.141292993 -0.521055308
H170 -10.599521025 -2.506387955 -1.646542480
C171 -7.375465209 1.679405771 -1.659347269
C172 -6.695155424 0.592231502 -2.511688322
H173 -7.453679107 -0.089880174 -2.927918971
H174 -6.140188667 1.041387122 -3.350523575
H175 -5.994831656 -0.002310565 -1.918416100
C176 -8.354482110 2.445314583 -2.562787189
H177 -9.099428499 1.741661897 -2.964359803
H178 -8.902332551 3.227582645 -2.014339727
H179 -7.847077956 2.914591744 -3.419908407
C180 -8.192967426 1.017885329 -0.528301918
H181 -8.957834241 0.352602731 -0.958931678
H182 -7.552763774 0.416892041 0.127083214
H183 -8.706053570 1.779042609 0.081425988
C184 -5.405634766 6.359396057 -1.173288412
C185 -4.319219096 7.187746275 -0.471147472
H186 -4.390051404 8.240122985 -0.786441360
H187 -4.428783552 7.162167643 0.624277449
H188 -3.309213196 6.830913530 -0.725520488
C189 -5.193635791 6.475412604 -2.697486903
H190 -5.224970113 7.531854726 -3.009539682
H191 -4.217480010 6.057603172 -2.988765202
H192 -5.971114234 5.937883788 -3.261329091
C193 -6.783748465 6.945190033 -0.800266943
H194 -6.846344953 8.004216971 -1.099002648
H195 -7.604185227 6.408800500 -1.300335994
H196 -6.955505394 6.883355887 0.285776973
$end
$rem
Job_type freq
Method B3LYP
Basis def2-SVP
DFT_D D3_BJ
Symmetry False
Max_SCF_cycles 3000
mem_total 10000000
mem_static 20000
CIS_N_Roots 10
CIS_Singlets False
CIS_Triplets True
Set_State_Deriv 1
CPSCF_NSEG 8
$end
[…content omitted…]
Molecular Point Group C1 NOp = 1
Largest Abelian Subgroup C1 NOp = 1
Nuclear Repulsion Energy = 19274.85918905 hartrees
There are 349 alpha and 349 beta electrons
Requested basis set is def2-SVP
There are 868 shells and 1824 basis functions
Q-Chem warning in module libmdc/get_mega.C, line 167:
Allowed MEM_STATIC has been capped at MEM_STATIC=8191.
Reduce the value of MEM_STATIC to silence this warning.
Total QAlloc Memory Limit 10000000 MB
Mega-Array Size 8007 MB
MEM_STATIC part 8191 MB
[…content omitted…]
Gradient of the CIS Excitation Energy
1 2 3 4 5 6
1 -0.0127781 -0.2647304 0.0421012 -0.1199591 0.0330035 0.0818751
2 -0.0263368 -0.0566648 0.0019239 0.0107542 -0.0151973 0.1040393
3 -0.0174457 0.0509629 -0.0168588 0.1669601 -0.0572252 0.1648744
7 8 9 10 11 12
1 0.2007088 -0.0570578 0.1079864 0.0423034 0.0965692 0.1045721
2 0.0905246 -0.0256664 -0.0156886 -0.0160946 0.0416977 0.0574222
3 0.0519569 -0.0143648 -0.1810179 -0.0349584 0.0217360 -0.1739693
13 14 15 16 17 18
1 -0.1697028 -0.0053121 0.1118277 -0.1868739 -0.0016737 -0.0073767
2 -0.1373736 -0.0255436 0.0980738 0.0884164 0.2920690 -0.0587802
3 0.0944333 -0.0141783 -0.1333114 0.0011839 -0.0216417 0.0044148
19 20 21 22 23 24
1 0.1071400 -0.0443379 0.1543854 0.0655947 -0.0142761 -0.1199188
2 0.1489071 -0.0439284 -0.0688408 -0.2032256 0.0578042 -0.1350544
3 0.0806798 -0.0355470 0.1239958 0.0761597 -0.0166037 -0.1089491
25 26 27 28 29 30
1 -0.0591737 0.0180041 -0.0540511 -0.0291478 -0.0049802 -0.1775214
2 -0.0459636 -0.1321526 -0.1592467 0.2691700 0.0116172 0.1082474
3 0.0160726 0.0628105 -0.1198749 0.0522039 -0.0339388 0.0104937
31 32 33 34 35 36
1 -0.0377409 0.0182609 -0.0167969 -0.0194790 0.0871820 0.1246375
2 -0.1739786 -0.0039124 0.0079946 -0.1938509 0.0035434 0.0904967
3 -0.0873743 0.0320584 -0.0054103 -0.0564000 0.1868303 -0.1299992
37 38 39 40 41 42
1 0.0031614 -0.0212069 0.1227726 -0.1831302 0.0459808 0.0123188
2 -0.0026369 -0.1871986 0.1049335 0.0904133 -0.0182548 -0.0053842
3 0.0061466 -0.0769952 -0.1228953 -0.0003304 -0.0715814 0.0073146
43 44 45 46 47 48
1 -0.1216432 -0.1080634 0.0617063 -0.0003005 -0.1287982 0.1545224
2 0.0467584 -0.1087035 0.1693425 0.0179302 0.0501962 -0.0986074
3 0.1525873 -0.1364499 -0.0872351 -0.0013103 0.1444679 0.0849146
49 50 51 52 53 54
1 -0.0967336 -0.0029967 -0.1293995 0.0630439 0.1609118 -0.0786381
2 -0.1280477 0.0080791 0.0395137 0.1756186 -0.0963638 -0.0191567
3 -0.1323003 0.0147335 0.1494654 -0.0787700 0.0774513 0.0190367
55 56 57 58 59 60
1 0.0018865 0.1873107 -0.0952765 -0.0980959 0.0130621 0.1882291
2 -0.0155634 0.0735225 0.0470667 0.0896383 0.0025467 0.0712057
3 -0.0012775 0.0091636 0.1739246 -0.1526759 -0.0075278 0.0157507
61 62 63 64 65 66
1 -0.0898245 0.0090523 -0.0065528 0.1885323 0.0059168 -0.0901721
2 0.0892633 -0.2008639 0.0131015 0.0707763 -0.2024985 0.0374447
3 -0.1590832 -0.0361536 -0.0118701 0.0088967 -0.0271834 0.1787395
67 68 69 70 71 72
1 -0.0539722 0.0161940 0.1219624 -0.0792410 -0.1508032 0.0147382
2 -0.0457566 -0.0203288 0.1385459 -0.1049847 0.0950554 0.0021077
3 -0.0390363 0.0008722 0.0746020 0.1510302 -0.1056647 0.0095421
73 74 75 76 77 78
1 0.1193184 0.1118656 -0.0753420 -0.0003967 0.1247501 -0.1426943
2 0.1428529 -0.1214591 -0.1100120 -0.0189733 0.1358031 0.1062101
3 0.0769593 -0.1166826 0.1528140 0.0063858 0.0848717 -0.1078747
79 80 81 82 83 84
1 0.1046184 0.0054420 -0.0038667 0.0398356 0.0166679 -0.1929214
2 -0.1165484 0.0828847 -0.0139619 -0.1915165 0.0210822 0.0414956
3 -0.1230376 -0.0036057 -0.0021335 0.0475235 -0.2012751 0.0527812
85 86 87 88 89 90
1 0.0039210 0.0356702 -0.1879673 0.1313005 -0.0138683 0.0374719
2 0.0006210 -0.1928506 0.0469200 0.1138590 0.0024327 -0.1937531
3 -0.0162706 0.0432202 0.0605091 0.1057132 0.0060865 0.0385116
91 92 93 94 95 96
1 0.1384546 0.0209684 0.3014028 0.2086537 -0.0478301 -0.0660096
2 0.1122812 0.0322708 -0.1049454 0.1477398 -0.0209774 0.0132647
3 0.0984190 -0.1984193 0.1251171 -0.2072899 0.0223101 -0.0113262
97 98 99 100 101 102
1 0.0064046 0.0435973 -0.2435256 -0.1679558 0.0151433 0.0043732
2 0.0144050 -0.1232476 0.0915476 -0.1416701 -0.0085981 0.0071178
3 -0.0351221 0.1742206 -0.1290691 0.1837107 0.0174985 -0.0156994
103 104 105 106 107 108
1 0.0206164 -0.0433257 -0.0074928 0.2771744 -0.0498463 0.1092772
2 -0.0186401 0.1257168 0.0155275 0.0057218 -0.0011345 -0.0463290
3 0.0257492 -0.1727265 0.0308736 -0.0673243 0.0188057 -0.1706422
109 110 111 112 113 114
1 -0.0280354 -0.1108636 -0.2182890 0.0628080 -0.0907461 -0.0331468
2 0.0250603 -0.0940207 -0.0500479 0.0109911 0.0463258 0.0420788
3 0.0589848 -0.1527926 -0.0373696 0.0119582 0.1851159 0.0385722
115 116 117 118 119 120
1 -0.1358889 -0.0998572 0.2143768 0.0119891 -0.1103528 0.1737946
2 -0.0296318 -0.0322230 0.0993643 0.0211289 -0.0804478 -0.1120920
3 -0.0174197 0.1803705 -0.1183610 0.0212744 0.1455199 -0.0177063
121 122 123 124 125 126
1 -0.0599870 0.0199516 -0.1344436 0.0495309 -0.1408083 -0.0383721
2 -0.2568713 0.0336720 -0.1320665 0.0342564 0.0836969 0.2072893
3 0.0429535 -0.0067295 -0.0770874 0.0340598 -0.1316533 -0.0837934
127 128 129 130 131 132
1 0.0065940 0.1399459 0.0588496 -0.0107289 0.0872086 -0.0241440
2 -0.0592430 0.1229219 0.0413708 0.1254833 0.1550460 -0.2648709
3 0.0207325 0.1005432 -0.0075420 -0.0627748 0.1089698 -0.0293225
133 134 135 136 137 138
1 0.0031070 0.1627727 0.0681300 -0.0222303 0.0156735 0.0486327
2 -0.0105989 -0.1287082 0.1715976 0.0075852 -0.0106805 0.1896974
3 0.0298777 -0.0268394 0.0754261 -0.0288032 0.0027779 0.0525200
139 140 141 142 143 144
1 -0.1050624 -0.1212106 -0.0042588 0.0504435 -0.1176125 0.1713505
2 0.0081071 -0.0750107 0.0020677 0.1855284 -0.0880777 -0.1105502
3 -0.1767335 0.1429446 -0.0053687 0.0672143 0.1402141 -0.0184893
145 146 147 148 149 150
1 -0.0370768 -0.0124041 0.0991977 0.1375331 -0.0901269 -0.0046947
2 0.0342046 0.0065362 -0.0897226 0.0976007 -0.1407060 -0.0158997
3 0.0686308 -0.0070473 -0.1504221 0.1173913 0.1103014 0.0051664
151 152 153 154 155 156
1 0.1106047 -0.1341544 0.1262086 0.0002836 0.1100453 -0.0928430
2 -0.0909055 0.1183492 0.1191191 -0.0107760 -0.0782505 -0.1513252
3 -0.1402058 -0.0933705 0.1148360 -0.0137273 -0.1498691 0.0976567
157 158 159 160 161 162
1 -0.1421434 0.0793097 0.0036173 -0.1995389 0.0678835 0.0869270
2 0.1211023 -0.0011610 0.0164071 -0.0296917 -0.0648571 -0.1117339
3 -0.0797632 -0.0223999 0.0011210 0.0059487 -0.1810204 0.1446062
163 164 165 166 167 168
1 -0.0121648 -0.1989484 0.0812896 0.0324895 0.0034842 -0.1995783
2 0.0011053 -0.0327341 -0.1065430 0.1982276 -0.0127168 -0.0280839
3 0.0081527 -0.0019066 0.1528888 0.0355776 0.0104805 0.0021363
169 170 171 172 173 174
1 0.0397224 0.0696876 0.0586403 -0.0135616 -0.1388273 0.1014681
2 0.1978851 -0.0537402 0.0410618 0.0232934 -0.1226761 0.0830969
3 0.0275711 -0.1832952 0.0393267 -0.0014289 -0.0748756 -0.1518429
175 176 177 178 179 180
1 0.1314382 -0.0141529 -0.1368412 -0.0968347 0.0962623 0.0045600
2 -0.1121510 -0.0004483 -0.1289607 0.1439174 0.0878774 0.0174113
3 0.1179162 -0.0108008 -0.0732414 0.1044392 -0.1557245 -0.0079976
181 182 183 184 185 186
1 -0.1408212 0.1221060 -0.0907842 -0.0176836 0.0056126 -0.0132689
2 -0.1204632 -0.1180542 0.1382501 -0.0811065 0.0130343 0.1929537
3 -0.0818212 0.1213950 0.1110871 0.0083880 0.0026930 -0.0569952
187 188 189 190 191 192
1 -0.0202812 0.1856982 -0.0041812 -0.0052180 0.1798394 -0.1455205
2 -0.0088765 -0.0695456 -0.0009494 0.1940157 -0.0783447 -0.0979753
3 0.2019195 -0.0490150 0.0153466 -0.0536268 -0.0529082 -0.1030230
193 194 195 196
1 0.0140065 -0.0087537 -0.1515905 -0.0286442
2 -0.0056343 0.1938570 -0.0986513 -0.0137994
3 -0.0048045 -0.0537873 -0.0936331 0.1996935
Q-Chem fatal error occurred in module progman/main.C, line 178:
Problem running Q-Chem: std::bad_alloc
Please submit a crash report at Q-Chem Crash Reporter
remove work dirs /scratch/baekyj/JA_TiDimerT1V_343951/qchem16773.0 – /scratch/baekyj/JA_TiDimerT1V_343951/qchem16773.0
rm -rf /scratch/baekyj/JA_TiDimerT1V_343951/qchem16773.0
rm -rf /scratch/baekyj/JA_TiDimerT1V_343951/qchem16773