Hi Team,
I am using QCHEM for geometry optimization and I am getting the below attached error please suggest something which will work for it.
You are running Q-Chem version: 5.3.1
job setting
local host: chemistry-HP-Pro-Tower-400-G9-PCI-Desktop-PC
current dir: /home/chemistry
input file: 1.inp
output file:
nprocs : 0
nthreads : 4
qchem installation setting
QC: /home/chemistry/qchem
QCAUX: /home/chemistry/qchem/qcaux
QCPROG: /home/chemistry/qchem/exe/qcprog.exe_s
QCPROG_S: /home/chemistry/qchem/exe/qcprog.exe_s
PARALLEL: -DSERIAL
QCMPI: openmpi
qchem directory setting
qcrun: qchem133869
QCSCRATCH: /home/chemistry/scratch
QCLOCALSCR:
QCTMPDIR: /home/chemistry/scratch
QCFILEPREF: /home/chemistry/scratch/qchem133869
QCSAVEDIR:
workdirs: /home/chemistry/scratch/qchem133869
workdir0: /home/chemistry/scratch/qchem133869
partmpdirs =
parallel setting
QCRSH: ssh
QCMPI: openmpi
QCMPIRUN: mpirun
QCMACHINEFILE:
env setting
exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE
Running Job 1 of 1 1.inp
qchem 1.inp_133869.0 /home/chemistry/scratch/qchem133869/ 0
/home/chemistry/qchem/exe/qcprog.exe_s 1.inp_133869.0 /home/chemistry/scratch/qchem133869/
Welcome to Q-Chem
A Quantum Leap Into The Future Of Chemistry
Q-Chem 5.3, Q-Chem, Inc., Pleasanton, CA (2020)
Yihan Shao, Zhengting Gan, E. Epifanovsky, A. T. B. Gilbert, M. Wormit,
J. Kussmann, A. W. Lange, A. Behn, Jia Deng, Xintian Feng, D. Ghosh,
M. Goldey, P. R. Horn, L. D. Jacobson, I. Kaliman, T. Kus, A. Landau,
Jie Liu, E. I. Proynov, R. M. Richard, R. P. Steele, E. J. Sundstrom,
H. L. Woodcock III, P. M. Zimmerman, D. Zuev, B. Alam, B. Albrecht,
A. Aldossary, E. Alguire, S. A. Baeppler, D. Barton, Z. Benda,
Y. A. Bernard, E. J. Berquist, K. B. Bravaya, H. Burton, K. Carter-Fenk,
D. Casanova, Chun-Min Chang, Yunqing Chen, A. Chien, K. D. Closser,
M. P. Coons, S. Coriani, S. Dasgupta, A. L. Dempwolff, M. Diedenhofen,
Hainam Do, R. G. Edgar, Po-Tung Fang, S. Faraji, S. Fatehi,
Qingguo Feng, J. Fosso-Tande, J. Gayvert, Qinghui Ge, A. Ghysels,
G. Gidofalvi, J. Gomes, J. Gonthier, S. Gulania, A. Gunina, D. Hait,
M. W. D. Hanson-Heine, S. Hammes-Schiffer, P. H. P. Harbach,
A. W. Hauser, M. F. Herbst, J. E. Herr, E. G. Hohenstein, Z. C. Holden,
S. Houck, Kerwin Hui, B. C. Huynh, M. Ivanov, T.-C. Jagau, Hyunjun Ji,
B. Kaduk, K. Khistyaev, Jaehoon Kim, P. Klunzinger, K. Koh,
D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, A. Kunitsa,
Ka Un Lao, A. Laurent, K. V. Lawler, Joonho Lee, D. Lefrancois,
S. Lehtola, D. S. Levine, Yi-Pei Li, You-Sheng Lin, Fenglai Liu,
Kuan-Yu Liu, E. Livshits, M. Loipersberger, A. Luenser, P. Manohar,
E. Mansoor, S. F. Manzer, Shan-Ping Mao, Yuezhi Mao, N. Mardirossian,
A. V. Marenich, T. Markovich, L. A. Martinez-Martinez, S. A. Maurer,
N. J. Mayhall, S. C. McKenzie, J.-M. Mewes, P. Morgante, A. F. Morrison,
J. W. Mullinax, K. Nanda, T. S. Nguyen-Beck, R. Olivares-Amaya,
K. J. Oosterbaan, J. A. Parkhill, S. K. Paul, F. Pavosevic, Zheng Pei,
T. M. Perrine, F. Plasser, P. Pokhilko, S. Prager, A. Prociuk,
E. Ramos, B. Rana, D. R. Rehn, F. Rob, E. Rossomme, M. Scheurer,
M. Schneider, N. Sergueev, S. M. Sharada, S. Sharma, W. Skomorowski,
D. W. Small, T. Stauch, C. J. Stein, T. Stein, Yu-Chuan Su,
S. P. Veccham, Zhen Tao, A. J. W. Thom, A. Tkatchenko, T. Tsuchimochi,
N. M. Tubman, L. Vogt, M. L. Vidal, O. Vydrov, M. A. Watson, J. Wenzel,
M. de Wergifosse, T. A. Wesolowski, A. White, J. Witte, A. Yamada,
Jun Yang, K. Yao, S. Yeganeh, S. R. Yost, Zhi-Qiang You, A. Zech,
Igor Ying Zhang, Xing Zhang, Yan Zhao, Ying Zhu, B. R. Brooks,
G. K. L. Chan, C. J. Cramer, M. S. Gordon, W. J. Hehre, A. Klamt,
M. W. Schmidt, C. D. Sherrill, D. G. Truhlar, A. Aspuru-Guzik, R. Baer,
A. T. Bell, N. A. Besley, Jeng-Da Chai, A. E. DePrince, III,
R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz, T. R. Furlani,
Chao-Ping Hsu, Yousung Jung, Jing Kong, D. S. Lambrecht, WanZhen Liang,
C. Ochsenfeld, V. A. Rassolov, L. V. Slipchenko, J. E. Subotnik,
T. Van Voorhis, J. M. Herbert, A. I. Krylov, P. M. W. Gill, M. Head-Gordon
Contributors to earlier versions of Q-Chem not listed above:
R. D. Adamson, B. Austin, J. Baker, G. J. O. Beran, K. Brandhorst,
S. T. Brown, E. F. C. Byrd, A. K. Chakraborty, C.-L. Cheng,
Siu Hung Chien, D. M. Chipman, D. L. Crittenden, H. Dachsel,
R. J. Doerksen, A. D. Dutoi, L. Fusti-Molnar, W. A. Goddard III,
A. Golubeva-Zadorozhnaya, S. R. Gwaltney, G. Hawkins, A. Heyden,
S. Hirata, G. Kedziora, F. J. Keil, C. Kelley, Jihan Kim, R. A. King,
R. Z. Khaliullin, P. P. Korambath, W. Kurlancheek, A. M. Lee, M. S. Lee,
S. V. Levchenko, Ching Yeh Lin, D. Liotard, R. C. Lochan, I. Lotan,
P. E. Maslen, N. Nair, D. P. O’Neill, D. Neuhauser, E. Neuscamman,
C. M. Oana, R. Olson, B. Peters, R. Peverati, P. A. Pieniazek,
Y. M. Rhee, J. Ritchie, M. A. Rohrdanz, E. Rosta, N. J. Russ,
H. F. Schaefer III, N. E. Schultz, N. Shenvi, A. C. Simmonett, A. Sodt,
D. Stuck, K. S. Thanthiriwatte, V. Vanovschi, Tao Wang, A. Warshel,
C. F. Williams, Q. Wu, X. Xu, W. Zhang
Please cite Q-Chem as follows:
Y. Shao et al., Mol. Phys. 113, 184-215 (2015)
DOI: 10.1080/00268976.2014.952696
Q-Chem 5.3.1 for Intel X86 EM64T Linux
Parts of Q-Chem use Armadillo 9.800.1 (Horizon Scraper).
http://arma.sourceforge.net/
Q-Chem begins on Sat May 10 17:33:27 2025
Host:
0
Scratch files written to /home/chemistry/scratch/qchem133869//
Aug2920 |scratch|qcdevops|jenkins|workspace|build_RNUM 7026
Processing $rem in /home/chemistry/qchem/config/preferences:
Processing $rem in /home/chemistry/.qchemrc:
Checking the input file for inconsistencies… …done.
User input:
$molecule
0 1
C 5.56571200 0.43915400 -1.62566000
H 5.59592000 -0.13389100 -2.57207500
H 6.27540200 -0.06798800 -0.92853700
C 4.15098500 0.36288600 -1.03577400
H 4.11904900 0.94243500 -0.09412100
H 3.45230000 0.86033200 -1.72880200
C 3.73669800 -1.09375100 -0.77583300
H 4.48385600 -1.59274300 -0.13258500
H 3.72113300 -1.64216300 -1.73798400
C 2.36542600 -1.36686100 -0.09547400
N 5.90029100 1.83264200 -1.94125900
H 5.98457900 2.36415400 -1.06564900
H 6.82954700 1.86918800 -2.37598400
P 0.96731100 -0.69917900 -1.16795000
P 2.34046600 -0.60495300 1.62821200
O 2.17673400 -2.75823500 0.13298900
H 2.41210500 -3.21495700 -0.70430400
O 1.40500100 -1.33177900 -2.60562000
H 0.61606600 -1.41596700 -3.18546100
O 3.83111500 -0.88781400 2.19351600
H 3.76880800 -1.33423400 3.06633600
O -0.41870200 -1.45987700 -0.88483900
O 1.42166600 -1.47564600 2.59350700
O 0.88594600 0.82143000 -1.10931000
O 2.03100600 0.90118800 1.57681300
P -1.78997500 2.16087200 0.39885100
P -1.55535100 -1.01311100 0.38458700
O -1.89797100 3.04001300 -1.00151000
H -2.04711900 2.37633700 -1.72774400
O -0.57266100 -0.40908400 1.46011600
H 0.44558400 -1.24835100 2.33215800
O -2.67358200 2.64983200 1.52437700
O -2.35291800 -2.23866900 0.69800800
Zn 0.29419000 1.42318700 0.81347200
C -2.48417800 0.46044700 -0.34746400
C -3.97843100 0.40078500 0.01825200
H -4.41122400 1.39421900 -0.20825900
H -4.06069800 0.28956000 1.11338700
C -4.78990300 -0.69588400 -0.69157700
H -4.34918300 -1.68325700 -0.46608800
H -4.77835900 -0.57215600 -1.79619900
C -6.26531900 -0.67936000 -0.27440500
H -6.32072800 -0.80787300 0.83140500
H -6.69861600 0.31414800 -0.49613800
N -7.01744300 -1.67868500 -1.04786200
H -6.71215200 -2.61612800 -0.75581400
H -8.01012200 -1.62448800 -0.78987700
O -2.27615900 0.53277900 -1.77228800
H -3.04028700 0.07847000 -2.19195200
$end
$rem
BASIS = gen
GUI = 2
JOBTYPE = opt
MEM_TOTAL = 32000
METHOD = HF
PURECART = 1111
$end
$basis
Zn 0
S 2 1.00
0.7997000 -0.6486112
0.1752000 1.3138291
S 1 1.00
0.0556000 1.0000000
P 1 1.00
0.1202000 1.0000000
P 1 1.00
0.0351000 1.0000000
D 4 1.00
68.8500000 0.0258532
18.3200000 0.1651195
5.9220000 0.4468212
1.9270000 0.5831080
D 1 1.00
0.5528000 1.0000000
$end
$ecp
ZN 0
ZN-ECP 3 18
f potential
5
1 386.7379660 -18.0000000
2 72.8587359 -124.3527403
2 15.9066170 -30.6601822
2 4.3502340 -10.6358989
2 1.2842199 -0.7683623
s-f potential
5
0 19.0867858 3.0000000
1 5.0231080 22.5234225
2 1.2701744 48.4465942
2 1.0671287 -44.5560119
2 0.9264190 12.9983958
p-f potential
5
0 43.4927750 5.0000000
1 20.8692669 20.7435589
2 21.7118378 90.3027158
2 6.3616915 74.6610316
2 1.2291195 9.8894424
d-f potential
3
2 13.5851800 -4.8490359
2 9.8373050 3.6913379
2 0.8373113 -0.5037319
C 0
S 6 1.00
4563.240 0.00196665
682.0240 0.0152306
154.9730 0.0761269
44.45530 0.2608010
13.02900 0.6164620
1.827730 0.2210060
SP 3 1.00
20.96420 0.114660 0.0402487
4.803310 0.919999 0.237594
1.459330 -0.00303068 0.815854
SP 1 1.00
0.4834560 1.000000 1.000000
SP 1 1.00
0.1455850 1.000000 1.000000
D 1 1.00
0.626 1.000000
N 0
S 6 1.00
6293.480 0.00196979
949.0440 0.0149613
218.7760 0.0735006
63.69160 0.2489370
18.82820 0.6024600
2.720230 0.2562020
SP 3 1.00
30.63310 0.111906 0.0383119
7.026140 0.921666 0.237403
2.112050 -0.00256919 0.817592
SP 1 1.00
0.684009 1.000000 1.000000
SP 1 1.00
0.200878 1.000000 1.000000
D 1 1.00
0.913 1.000000
O 0
S 6 1.00
8588.500 0.00189515
1297.230 0.0143859
299.2960 0.0707320
87.37710 0.2400010
25.67890 0.5947970
3.740040 0.2808020
SP 3 1.00
42.11750 0.113889 0.0365114
9.628370 0.920811 0.237153
2.853320 -0.00327447 0.819702
SP 1 1.00
0.905661 1.000000 1.000000
SP 1 1.00
0.255611 1.000000 1.000000
D 1 1.00
1.292 1.000000
H 0
S 3 1.00
33.86500 0.0254938
5.094790 0.190373
1.158790 0.852161
S 1 1.00
0.325840 1.000000
S 1 1.00
0.102741 1.000000
P 1 1.00
0.750 1.000000
$end
Standard Nuclear Orientation (Angstroms)
I Atom X Y Z
1 C -5.5657119444 -0.4391544696 -1.6256600026
2 H -5.5959199252 0.1338903107 -2.5720751362
3 H -6.2754019685 0.0679876845 -0.9285371391
4 C -4.1509849610 -0.3628863177 -1.0357739824
5 H -4.1190489800 -0.9424350991 -0.0941208472
6 H -3.4522999372 -0.8603324709 -1.7288018484
7 C -3.7366979835 1.0937507470 -0.7758333090
8 H -4.4838560060 1.5927428881 -0.1325854447
9 H -3.7211329636 1.6421625241 -1.7379844358
10 C -2.3654260046 1.3668609193 -0.0954743357
11 N -5.9002909211 -1.8326425463 -1.9412586885
12 H -5.9845789389 -2.3641543442 -1.0656485675
13 H -6.8295469091 -1.8691886570 -2.3759837049
14 P -0.9673109688 0.6991786856 -1.1679501435
15 P -2.3404660426 0.6049533192 1.6282118416
16 O -2.1767340256 2.7582349743 0.1329883468
17 H -2.4121050080 3.2149567777 -0.7043047654
18 O -1.4050009371 1.3317783476 -2.6056203019
19 H -0.6160659225 1.4159662216 -3.1854613003
20 O -3.8311150607 0.8878144343 2.1935157362
21 H -3.7688080888 1.3342346373 3.0663356343
22 O 0.4187020155 1.4598767660 -0.8848392828
23 O -1.4216660777 1.4756465527 2.5935066643
24 O -0.8859459542 -0.8214302999 -1.1093097888
25 O -2.0310060251 -0.9011876895 1.5768131990
26 P 1.7899750198 -2.1608719218 0.3988515933
27 P 1.5553509863 1.0131110724 0.3845868512
28 O 1.8979710666 -3.0400132453 -1.0015092001
29 H 2.0471190790 -2.3763374120 -1.7277433499
30 O 0.5726609640 0.4090843113 1.4601159649
31 H -0.4455840683 1.2483515026 2.3321577431
32 O 2.6735819949 -2.6498316514 1.5243777302
33 O 2.3529179649 2.2386691536 0.6980075884
34 Zn -0.2941899992 -1.4231868479 0.8134723665
35 C 2.4841780216 -0.4604470874 -0.3474637824
36 C 3.9784310112 -0.4007849867 0.0182522438
37 H 4.4112240278 -1.3942190346 -0.2082585144
38 H 4.0606979807 -0.2895597319 1.1133872202
39 C 4.7899030185 0.6958838574 -0.6915769888
40 H 4.3491830019 1.6832569050 -0.4660882295
41 H 4.7783590493 0.5721556012 -1.7961989604
42 C 6.2653190075 0.6793599699 -0.2744049455
43 H 6.3207279766 0.8078732268 0.8314050262
44 H 6.6986160240 -0.3141480769 -0.4961377036
45 N 7.0174430175 1.6786847986 -1.0478621570
46 H 6.7121519997 2.6161278630 -0.7558143825
47 H 8.0101220112 1.6244878690 -0.7898771179
48 O 2.2761590605 -0.5327794199 -1.7722877712
49 H 3.0402870669 -0.0784705091 -2.1919518561
Molecular Point Group C1 NOp = 1
Largest Abelian Subgroup C1 NOp = 1
Nuclear Repulsion Energy = 4827.86082943 hartrees
There are 135 alpha and 135 beta electrons
Requested basis set is non-standard
Unexpected End of File for file
S@
was found while looking for Atomic Symbol C.
Check to see if this file has a basis for that atomic symbol.
The input format searched for here should be:
<0>
Q-Chem fatal error occurred in module forms1/AtomicBasis.C, line 1067:
Basis not supported for the above atom.
Please submit a crash report at Q-Chem Crash Reporter
remove work dirs /home/chemistry/scratch/qchem133869.0 – /home/chemistry/scratch/qchem133869.-1
rm -rf /home/chemistry/scratch/qchem133869