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#1 2023-06-22 10:31:19
- matlic
- Member
- Registered: 2023-06-22
- Posts: 2
Problems with ECP calculations
Hello everyone,
I am stuck with a SEWARD calculation using both ECP and ANO-RCC basis set. I kindly ask you if you could help me. I am pasting here both the input and the output file, so that you can understand the issue better.
Thank you in advance.
-----input file----
&SEWARD
AMFI
ANGMOM=17.2186000000 2.1875000000 17.9488000000 Angstrom
LOW CHOLESKY
Basis Set
Lu.DK3-AIMP.Tsuchiya.14s10p9d8f.2s1p1d1f.ECP.25el.
Lu1 15.4389000000 1.3117000000 20.8689000000 Angstrom
Lu2 15.1398000000 1.1677000000 14.9753000000 Angstrom
Lu3 19.3071000000 1.2569000000 20.9409000000 Angstrom
Lu4 17.4811000000 4.6006000000 20.9489000000 Angstrom
Lu5 16.9458000000 4.5264000000 14.9130000000 Angstrom
Lu6 19.0126000000 1.2662000000 15.0320000000 Angstrom
End of Basis Set
Basis Set
Dy.DK3-AIMP.Tsuchiya.14s10p9d8f.2s1p1d1f.ECP.20el.
Dy1 17.2186000000 2.1875000000 17.9488000000 Angstrom
End of Basis Set
Basis Set
Zn.ANO-RCC-VTZP
Zn1 21.0901000000 1.5352000000 17.7069000000 Angstrom
Zn2 13.3322000000 1.5052000000 18.2073000000 Angstrom
End of Basis Set
Basis Set
O.ANO-RCC-VDZP
O1 17.0394000000 0.6572000000 16.1434000000 Angstrom
O2 17.1083000000 2.3829000000 14.0511000000 Angstrom
O3 18.4460000000 3.2836000000 16.2132000000 Angstrom
O4 15.1769000000 0.9858000000 18.4056000000 Angstrom
O5 21.0764000000 1.9255000000 15.8133000000 Angstrom
O6 15.7344000000 3.1358000000 16.3398000000 Angstrom
O7 15.9962000000 3.2954000000 19.6570000000 Angstrom
O8 17.3275000000 2.4444000000 21.8246000000 Angstrom
O9 19.2577000000 1.0047000000 17.5232000000 Angstrom
O10 15.9833000000 -0.1147000000 13.2436000000 Angstrom
O11 13.2986000000 1.6430000000 16.2709000000 Angstrom
O12 18.4846000000 -0.0106000000 22.7114000000 Angstrom
O13 18.2070000000 -0.2648000000 13.4544000000 Angstrom
O14 18.6806000000 3.1961000000 19.5374000000 Angstrom
O15 19.0456000000 4.6583000000 22.7089000000 Angstrom
O16 13.3550000000 1.9456000000 20.0907000000 Angstrom
O17 15.3434000000 4.5070000000 13.1897000000 Angstrom
O18 21.1357000000 1.7304000000 19.6168000000 Angstrom
O19 16.2580000000 -0.1702000000 22.4761000000 Angstrom
O20 17.4227000000 0.6962000000 19.7759000000 Angstrom
O21 14.8964000000 -1.0272000000 16.0981000000 Angstrom
O22 13.2513000000 -0.0804000000 13.9806000000 Angstrom
O23 19.6446000000 -0.9846000000 19.9284000000 Angstrom
O24 14.3412000000 -0.8309000000 20.6105000000 Angstrom
O25 21.2050000000 0.1099000000 22.0041000000 Angstrom
O26 20.0595000000 -0.8664000000 15.4061000000 Angstrom
O27 18.5430000000 4.9088000000 13.1993000000 Angstrom
O28 19.9894000000 1.9822000000 13.1259000000 Angstrom
O29 20.2758000000 2.8297000000 22.3208000000 Angstrom
O30 14.1834000000 2.6926000000 13.5466000000 Angstrom
O31 12.4653000000 -0.8026000000 18.6365000000 Angstrom
O32 19.1742000000 5.9549000000 20.0110000000 Angstrom
O33 21.9004000000 -0.7636000000 17.4534000000 Angstrom
O34 18.2479000000 6.0483000000 16.2097000000 Angstrom
O35 15.2032000000 5.8805000000 15.8111000000 Angstrom
O36 15.8928000000 5.0188000000 22.6706000000 Angstrom
O37 16.0652000000 6.1074000000 19.7080000000 Angstrom
O38 14.4522000000 2.1193000000 22.7086000000 Angstrom
End of Basis Set
Basis Set
O.ANO-RCC-VDZ
O39 13.6837000000 3.9762000000 23.5699000000 Angstrom
O40 20.8017000000 3.8841000000 12.3701000000 Angstrom
End of Basis Set
Basis Set
N.ANO-RCC-VDZP
N1 23.0312000000 1.9361000000 17.6607000000 Angstrom
N2 11.3841000000 1.8546000000 18.2060000000 Angstrom
N3 16.9330000000 6.9986000000 14.0252000000 Angstrom
N4 17.5086000000 7.0920000000 21.8032000000 Angstrom
End of Basis Set
Basis Set
C.ANO-RCC-VDZ
C1 17.3508000000 -0.4102000000 23.0756000000 Angstrom
C2 17.1112000000 -0.5023000000 12.8325000000 Angstrom
C3 11.9831000000 1.9290000000 15.8780000000 Angstrom
C4 14.3879000000 3.7694000000 12.9665000000 Angstrom
C5 11.1767000000 2.7328000000 19.4242000000 Angstrom
C6 22.3475000000 2.2824000000 15.3423000000 Angstrom
C7 20.0478000000 3.9112000000 22.9130000000 Angstrom
C8 23.2124000000 2.7576000000 16.4457000000 Angstrom
C9 11.2029000000 2.6063000000 16.9432000000 Angstrom
C10 10.5397000000 0.6288000000 18.2379000000 Angstrom
C11 23.2591000000 2.6855000000 18.9203000000 Angstrom
C12 12.0708000000 2.2600000000 20.5914000000 Angstrom
C13 22.4643000000 1.9929000000 20.0684000000 Angstrom
C14 17.3187000000 6.8911000000 12.6189000000 Angstrom
C15 17.0966000000 7.0045000000 23.2542000000 Angstrom
C16 20.8251000000 2.6524000000 12.4626000000 Angstrom
C17 19.4839000000 7.3461000000 20.3522000000 Angstrom
C18 18.8995000000 7.5908000000 21.7203000000 Angstrom
C19 13.6428000000 2.7351000000 23.4551000000 Angstrom
C20 16.5707000000 7.9785000000 21.0346000000 Angstrom
C21 11.1416000000 -0.4763000000 19.0989000000 Angstrom
C22 15.8285000000 6.2693000000 23.4168000000 Angstrom
C23 21.5644000000 0.0106000000 23.3594000000 Angstrom
C24 12.9006000000 -0.2045000000 12.5615000000 Angstrom
C25 17.8330000000 7.9099000000 14.7842000000 Angstrom
C26 15.5655000000 7.5175000000 14.1560000000 Angstrom
C27 15.0454000000 7.3012000000 15.4667000000 Angstrom
C28 23.2270000000 -0.4586000000 16.9591000000 Angstrom
C29 18.6044000000 6.1783000000 12.4435000000 Angstrom
C30 15.8548000000 7.3875000000 20.0397000000 Angstrom
C31 23.8523000000 0.6974000000 17.6798000000 Angstrom
C32 18.6920000000 7.2894000000 15.6931000000 Angstrom
End of Basis Set
Basis Set
H.ANO-RCC-MB
H1 12.4517200000 -0.7689500000 17.6790800000 Angstrom
H2 22.0132700000 -0.6770700000 18.3948200000 Angstrom
H3 11.5373200000 3.7543700000 19.1995200000 Angstrom
H4 10.1084500000 2.8394400000 19.7124300000 Angstrom
H5 11.9938100000 2.5920800000 14.9877000000 Angstrom
H6 11.5027500000 0.9800900000 15.5756700000 Angstrom
H7 22.7950200000 1.4224700000 14.8213400000 Angstrom
H8 22.2722600000 3.1137500000 14.6153100000 Angstrom
H9 22.8545600000 3.7830600000 16.6567800000 Angstrom
H10 24.2776200000 2.8682700000 16.1455400000 Angstrom
H11 10.1305300000 2.7354800000 16.6754200000 Angstrom
H12 11.6490000000 3.6161600000 17.0328100000 Angstrom
H13 9.5053400000 0.8672700000 18.5698300000 Angstrom
H14 10.4285700000 0.1877700000 17.2282800000 Angstrom
H15 24.3385000000 2.8138200000 19.1586000000 Angstrom
H16 22.8142300000 3.6963900000 18.8377300000 Angstrom
H17 11.6618600000 1.4073800000 21.1450200000 Angstrom
H18 12.1308900000 3.1022800000 21.3091600000 Angstrom
H19 22.4539700000 2.6735300000 20.9439000000 Angstrom
H20 22.9304500000 1.0390900000 20.3732800000 Angstrom
H21 16.5591500000 6.2952000000 12.0716600000 Angstrom
H22 17.3583100000 7.8892300000 12.1260000000 Angstrom
H23 17.0323800000 8.0117600000 23.7243100000 Angstrom
H24 17.8587900000 6.4349800000 23.8241600000 Angstrom
H25 20.5785200000 7.5543400000 20.3488800000 Angstrom
H26 19.0220000000 7.9956700000 19.5818000000 Angstrom
H27 18.9769700000 8.6640000000 22.0063400000 Angstrom
H28 19.5427600000 7.0271500000 22.4276100000 Angstrom
H29 17.1687400000 8.7568500000 20.5085000000 Angstrom
H30 15.9631600000 8.6554300000 21.6825600000 Angstrom
H31 10.4996400000 -1.3776500000 18.9921700000 Angstrom
H32 11.1543700000 -0.2767400000 20.1721600000 Angstrom
H33 14.9954400000 6.9055600000 23.0356300000 Angstrom
H34 15.6352500000 6.0679600000 24.4922500000 Angstrom
H35 20.7525700000 -0.4524400000 23.9632500000 Angstrom
H36 22.5035300000 -0.5763600000 23.4646200000 Angstrom
H37 21.7678900000 1.0271700000 23.7532600000 Angstrom
H38 13.6949300000 -0.7393300000 11.9950200000 Angstrom
H39 11.9266200000 -0.7303700000 12.4532900000 Angstrom
H40 12.7736400000 0.8099000000 12.1316900000 Angstrom
H41 17.2663600000 8.6222300000 15.4182200000 Angstrom
H42 18.3769700000 8.6322100000 14.1316000000 Angstrom
H43 14.8923400000 6.9654700000 13.4639400000 Angstrom
H44 15.4980200000 8.5924700000 13.8671800000 Angstrom
H45 15.5185500000 7.8987500000 16.2685500000 Angstrom
H46 13.9698100000 7.5939800000 15.4908500000 Angstrom
H47 23.8745600000 -1.3524600000 17.0987400000 Angstrom
H48 23.1893700000 -0.3061200000 15.8741400000 Angstrom
H49 19.4380800000 6.8184700000 12.8111400000 Angstrom
H50 18.7852000000 5.9746200000 11.3663900000 Angstrom
H51 15.6983800000 8.0532300000 19.1519500000 Angstrom
H52 14.8182000000 7.3424700000 20.4417300000 Angstrom
H53 24.8719800000 0.8959700000 17.2812200000 Angstrom
H54 24.0260900000 0.3293900000 18.7095100000 Angstrom
H55 19.6119700000 7.0244500000 15.1317700000 Angstrom
H56 19.0637100000 7.9759200000 16.4904400000 Angstrom
H57 20.9577400000 4.5390800000 22.8321100000 Angstrom
H58 17.4157500000 -1.5073900000 23.2242900000 Angstrom
H59 13.6063200000 2.2557800000 24.4545700000 Angstrom
H60 13.4654400000 4.3796300000 13.0526000000 Angstrom
H61 17.0500200000 -1.5969800000 12.6649300000 Angstrom
H62 21.8535600000 2.2449400000 12.5310400000 Angstrom
H63 14.9163600000 3.5163900000 16.7034600000 Angstrom
H64 17.1303000000 2.3780400000 13.0612100000 Angstrom
H65 17.3120200000 -0.2597400000 16.2331700000 Angstrom
H66 19.2875300000 3.7107100000 16.3860200000 Angstrom
H67 19.1160900000 0.0683600000 17.7638500000 Angstrom
H68 15.3029800000 0.0195000000 18.2579700000 Angstrom
H69 15.1550900000 3.7335700000 19.4950500000 Angstrom
H70 17.3518500000 -0.2675700000 19.6971600000 Angstrom
H71 19.4919100000 3.5689700000 19.1503900000 Angstrom
H72 17.2955600000 2.4652900000 22.8140100000 Angstrom
H73 15.7642400000 -1.4470400000 16.1489800000 Angstrom
H74 14.5880200000 -1.7190100000 15.4834300000 Angstrom
H75 13.5795700000 -0.7469400000 21.2335600000 Angstrom
H76 14.9493200000 -1.5173400000 20.9794900000 Angstrom
H77 19.8871600000 -1.2252600000 16.3059600000 Angstrom
H78 21.0244500000 -0.7126700000 15.2855100000 Angstrom
H79 19.5974800000 -1.7586800000 20.5440600000 Angstrom
H80 20.2655000000 -1.1293200000 19.2016500000 Angstrom
H81 19.9941600000 5.4593600000 20.2668300000 Angstrom
H82 15.0885400000 5.0265100000 22.0914500000 Angstrom
H83 16.4871700000 6.1125400000 18.8139200000 Angstrom
H84 17.6700300000 6.2733900000 16.9786400000 Angstrom
H85 14.3732800000 5.4400500000 15.4913700000 Angstrom
H86 19.3411500000 4.9284700000 13.7851000000 Angstrom
H87 13.3686000000 -1.0229000000 14.1661300000 Angstrom
H88 21.0086400000 -0.8301500000 21.8111800000 Angstrom
End of Basis Set-----output file----
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&SEWARD
only a single process is used, running in SERIAL mode
available to each process: 39 GB of memory, 1 thread?
pid: 25680
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
***
*** Warning, writing temporary iScalar field
*** Field: CSPF
***
--- Stop Module: seward at Thu Jun 22 10:41:55 2023 /rc=_RC_FLOATING_EXCEPTION_ ---
*** files: xmldump
saved to directory /g100/home/userexternal/mlicitra
--- Module seward spent 2 seconds ---
.############################.
.# Floating point exception #.
.############################.Offline
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