Results from an EMSL Arrows Request
Making molecular modeling accessible by combining NWChem, databases, web APIs (https://arrows.emsl.pnnl.gov/api), and email (arrows@emsl.pnnl.gov)
#chemdb_queue_nwchem - version 1.0 ######################### START NWCHEM INPUT DECK - NWJOB 765589 ######################## # # queue_nwchem_JobId: 62842e87cd5f540ebddb1f67 # queue_nwchem_restart_count: 0 # memory total 3500 mb echo start molecule title "Eu15" charge 0 geometry units angstroms print xyz autosym Eu 9.1597950000 11.0821020000 8.1273180000 Eu 9.4027550000 11.5882220000 4.3544890000 Eu 11.2401100000 5.2199090000 8.1763890000 Eu 10.9961390000 5.5585940000 4.4048450000 Eu 11.3166980000 8.7054830000 6.3014080000 Eu 13.9180250000 15.0899770000 8.2886620000 Eu 12.3647650000 12.3990330000 6.3561310000 Eu 19.3460960000 11.0821020000 4.7185410000 Eu 19.1031370000 11.5882220000 8.4913700000 Eu 17.2657820000 5.2199090000 4.6694700000 Eu 17.5097530000 5.5585940000 8.4410140000 Eu 17.1891940000 8.7054830000 6.5444510000 Eu 14.5878670000 15.0899770000 4.5571970000 Eu 16.1411270000 12.3990330000 6.4897280000 Eu 14.2529460000 6.2950500000 6.4229290000 Cl 14.4255040000 8.1935460000 2.6642310000 Cl 14.0803880000 8.1935460000 10.1816280000 Cl 13.8992940000 10.9895680000 10.2612720000 Cl 14.6065970000 10.9895680000 2.5845870000 Cl 14.2529460000 9.6915450000 6.4229290000 O 9.1385460000 4.4103710000 9.1102830000 O 12.0491060000 16.7215960000 8.5322190000 O 14.9129870000 17.0106520000 9.3440780000 O 7.3207300000 11.2259030000 3.1780650000 O 7.0100480000 9.9569670000 8.2367650000 O 8.5614470000 5.4138850000 4.0361690000 O 7.3378970000 11.9312710000 6.0581070000 O 10.6333260000 3.4123110000 3.3707530000 O 11.5551070000 2.8160200000 8.4859740000 O 7.6964670000 12.8093460000 9.0332080000 O 8.4351480000 13.8201320000 4.0027700000 O 9.8508480000 3.8068080000 6.2045500000 O 10.3746080000 12.4839310000 9.6857780000 O 10.1678320000 6.8682530000 9.6009950000 O 10.2455580000 6.5282940000 6.4563290000 O 9.2371180000 9.9097000000 6.0606760000 O 9.4931060000 9.6315520000 2.9442710000 O 9.8431220000 8.7334800000 8.4166070000 O 10.2539220000 7.8844930000 4.1286590000 O 15.5605380000 4.9648490000 9.7988210000 O 9.9868340000 12.5457420000 6.4640360000 O 12.7925380000 14.4127870000 3.0907140000 O 11.2879600000 13.2020260000 4.2083030000 O 12.8658750000 14.7527450000 6.1942730000 O 12.4115640000 4.7666910000 6.1608740000 O 12.6624080000 7.2245730000 4.9687780000 O 13.7128390000 5.0175700000 8.5193740000 O 11.8688690000 13.6965110000 8.5013890000 O 12.5004240000 7.2463890000 7.7563300000 O 11.5724580000 10.6223400000 4.8891340000 O 11.5198900000 10.6641530000 7.7075150000 O 14.2358660000 12.7293560000 7.8077130000 O 19.3673460000 4.4103710000 3.7355760000 O 16.4567860000 16.7215960000 4.3136390000 O 13.5929050000 17.0106520000 3.5017810000 O 21.1851610000 11.2259030000 9.6677930000 O 21.4958440000 9.9569670000 4.6090940000 O 19.9444450000 5.4138850000 8.8096900000 O 21.1679940000 11.9312710000 6.7877520000 O 17.8725650000 3.4123110000 9.4751050000 O 16.9507840000 2.8160200000 4.3598840000 O 20.8094250000 12.8093460000 3.8126510000 O 20.0707440000 13.8201320000 8.8430890000 O 14.2529460000 17.1379090000 6.4229290000 O 18.6550430000 3.8068080000 6.6413090000 O 18.1312840000 12.4839310000 3.1600810000 O 18.3380590000 6.8682530000 3.2448640000 O 18.2603340000 6.5282940000 6.3895300000 O 19.2687740000 9.9097000000 6.7851830000 O 19.0127860000 9.6315520000 9.9015880000 O 18.6627690000 8.7334800000 4.4292520000 O 18.2519700000 7.8844930000 8.7172000000 O 12.9453540000 4.9648490000 3.0470380000 O 18.5190580000 12.5457420000 6.3818230000 O 15.7133530000 14.4127870000 9.7551450000 O 17.2179310000 13.2020260000 8.6375550000 O 15.6400170000 14.7527450000 6.6515860000 O 16.0943270000 4.7666910000 6.6849850000 O 15.8434840000 7.2245730000 7.8770810000 O 14.7930530000 5.0175700000 4.3264850000 O 16.6370220000 13.6965110000 4.3444690000 O 16.0054680000 7.2463890000 5.0895290000 O 16.9334340000 10.6223400000 7.9567250000 O 16.9860020000 10.6641530000 5.1383440000 O 14.2700250000 12.7293560000 5.0381460000 N 10.5309090000 6.3992190000 1.9808310000 N 12.9273920000 14.7091140000 10.6749090000 N 10.2298630000 12.2948630000 1.9577090000 N 12.1213860000 4.7648730000 10.6106790000 N 8.8899270000 10.0169600000 10.4847900000 N 17.9749830000 6.3992190000 10.8650270000 N 15.5785000000 14.7091140000 2.1709500000 N 18.2760290000 12.2948630000 10.8881500000 N 16.3845060000 4.7648730000 2.2351790000 N 19.6159650000 10.0169600000 2.3610690000 C 12.1121950000 13.8873960000 13.2235270000 C 9.8463780000 7.3209250000 -0.5549410000 C 8.0757850000 8.6971210000 12.7970440000 C 10.3432460000 6.0410810000 -0.3982220000 C 7.8972870000 10.0387750000 12.6762930000 C 13.1117680000 14.8909100000 13.0642380000 C 11.4706630000 13.3983650000 12.0828150000 C 9.0769800000 8.7062100000 10.6312330000 C 8.7228560000 7.9681190000 11.7616680000 C 13.1163840000 4.1358590000 13.1284680000 C 11.7681200000 4.1831260000 12.8921040000 C 10.1540220000 12.1712420000 -0.4213440000 C 9.6687550000 8.1208270000 0.5626490000 C 11.2649200000 4.5230840000 11.6306410000 C 8.3349480000 10.6968770000 11.5381500000 C 14.0052950000 4.4267330000 12.0828150000 C 10.6638040000 5.6393120000 0.8632420000 C 11.1632510000 13.0747680000 -0.5292490000 C 13.5064310000 15.2272330000 11.7924980000 C 10.0259260000 7.6263420000 1.8086970000 C 9.7165960000 11.8549170000 0.8092890000 C 11.9405350000 13.8219500000 10.8264900000 C 9.7461730000 8.0262930000 9.4596900000 C 11.7479990000 13.5965230000 0.6345850000 C 13.4374160000 4.7103340000 10.8341970000 C 9.8818720000 8.4571500000 3.0573140000 C 11.3244190000 13.2929240000 9.5830110000 C 11.2401850000 13.1583940000 1.8318190000 C 14.3475690000 4.9212180000 9.6318250000 C 11.8273700000 13.6383360000 3.1395280000 C 16.3936970000 13.8873960000 -0.3776680000 C 18.6595140000 7.3209250000 13.4008000000 C 20.4301070000 8.6971210000 0.0488140000 C 18.1626460000 6.0410810000 13.2440800000 C 20.6086050000 10.0387750000 0.1695650000 C 15.3941240000 14.8909100000 -0.2183800000 C 17.0352280000 13.3983650000 0.7630440000 C 19.4289110000 8.7062100000 2.2146260000 C 19.7830360000 7.9681190000 1.0841900000 C 15.3895080000 4.1358590000 -0.2826090000 C 16.7377720000 4.1831260000 -0.0462450000 C 18.3518700000 12.1712420000 13.2672030000 C 18.8371370000 8.1208270000 12.2832100000 C 17.2409720000 4.5230840000 1.2152180000 C 20.1709440000 10.6968770000 1.3077080000 C 14.5005960000 4.4267330000 0.7630440000 C 17.8420880000 5.6393120000 11.9826170000 C 17.3426410000 13.0747680000 13.3751080000 C 14.9994610000 15.2272330000 1.0533600000 C 18.4799660000 7.6263420000 11.0371620000 C 18.7892960000 11.8549170000 12.0365700000 C 16.5653570000 13.8219500000 2.0193690000 C 18.7597190000 8.0262930000 3.3861680000 C 16.7578930000 13.5965230000 12.2112730000 C 15.0684760000 4.7103340000 2.0116610000 C 18.6240200000 8.4571500000 9.7885440000 C 17.1814720000 13.2929240000 3.2628480000 C 17.2657070000 13.1583940000 11.0140390000 C 14.1583230000 4.9212180000 3.2140340000 C 16.6785220000 13.6383360000 9.7063310000 H 8.4158020000 4.8266840000 8.7274760000 H 8.9878780000 3.5286600000 8.8996110000 H 12.3123920000 17.5705830000 8.2830100000 H 11.3620640000 16.5525260000 7.9387410000 H 15.6245790000 16.7906790000 9.9015880000 H 15.3226740000 17.5669470000 8.7274760000 H 11.8882630000 13.5565280000 14.0867690000 H 9.6267490000 7.6481580000 -1.4181830000 H 7.7680810000 8.2462670000 13.5755040000 H 10.4566920000 5.4629700000 -1.1432810000 H 7.4667840000 10.5241700000 13.3725390000 H 13.4964800000 15.3199490000 13.8221440000 H 10.7357200000 12.7984380000 12.1547520000 H 8.9030990000 7.0391410000 11.8361740000 H 13.4458610000 3.9086140000 13.9891400000 H 11.1646230000 3.9813320000 13.5960570000 H 9.7686490000 11.7749270000 -1.1946650000 H 9.3071820000 8.9952660000 0.4752970000 H 10.3253720000 4.5848950000 11.4944740000 H 8.2507430000 11.6422160000 11.4867670000 H 14.9483510000 4.4321860000 12.2138430000 H 11.0093740000 4.7612370000 0.9685780000 H 11.4676520000 13.3510980000 -1.3847840000 H 14.2157150000 15.8507930000 11.6871620000 H 8.9735380000 11.2622620000 0.8658110000 H 12.4601450000 14.2237190000 0.5960480000 H 6.9116800000 12.0421670000 2.4175910000 H 7.2300350000 10.3532820000 2.3662070000 H 7.1091310000 9.0770740000 8.1134440000 H 6.6688050000 10.0115060000 9.0589000000 H 8.2152160000 6.2265130000 3.9154180000 H 8.3922630000 4.9975720000 3.2628480000 H 11.2696570000 2.8705590000 3.6071170000 H 9.9128980000 3.0505370000 3.6944690000 H 10.9524670000 2.0561130000 7.8179900000 H 12.5934730000 2.3088090000 8.2316260000 H 7.9561480000 13.6328820000 9.4828130000 H 6.7233950000 12.8311620000 9.0280700000 H 7.6514000000 14.0437410000 4.5885410000 H 9.0442930000 14.5800390000 4.2571180000 H 9.2477230000 6.5828330000 6.5256960000 H 8.4488600000 9.3043190000 5.9322180000 H 9.6559910000 13.4838090000 6.5719410000 H 12.0602930000 15.3254030000 6.0529690000 H 12.6867160000 3.8122620000 6.0581070000 H 13.0678960000 7.6681550000 4.1671970000 H 12.8305540000 7.6917890000 8.5887410000 H 12.1551080000 10.4641780000 4.0901210000 H 12.0530530000 10.5059910000 8.5373580000 H 14.2149600000 12.1512450000 8.6247100000 H 20.0900900000 4.8266840000 4.1183820000 H 19.5180140000 3.5286600000 3.9462480000 H 16.1935000000 17.5705830000 4.5628490000 H 17.1438280000 16.5525260000 4.9071180000 H 12.8813130000 16.7906790000 2.9442710000 H 13.1832180000 17.5669470000 4.1183820000 H 16.6176290000 13.5565280000 -1.2409100000 H 18.8791420000 7.6481580000 14.2640420000 H 20.7378110000 8.2462670000 -0.7296450000 H 18.0492000000 5.4629700000 13.9891400000 H 21.0391080000 10.5241700000 -0.5266800000 H 15.0094110000 15.3199490000 -0.9762850000 H 17.7701710000 12.7984380000 0.6911070000 H 19.6027920000 7.0391410000 1.0096840000 H 15.0600310000 3.9086140000 -1.1432810000 H 17.3412690000 3.9813320000 -0.7501980000 H 18.7372430000 11.7749270000 14.0405240000 H 19.1987100000 8.9952660000 12.3705620000 H 18.1805200000 4.5848950000 1.3513840000 H 20.2551480000 11.6422160000 1.3590920000 H 13.5575410000 4.4321860000 0.6320160000 H 17.4965180000 4.7612370000 11.8772810000 H 17.0382400000 13.3510980000 14.2306420000 H 14.2901770000 15.8507930000 1.1586960000 H 19.5323540000 11.2622620000 11.9800480000 H 16.0457470000 14.2237190000 12.2498110000 H 21.5942120000 12.0421670000 10.4282680000 H 21.2758570000 10.3532820000 10.4796520000 H 21.3967610000 9.0770740000 4.7324140000 H 21.8370860000 10.0115060000 3.7869590000 H 20.2906760000 6.2265130000 8.9304410000 H 20.1136290000 4.9975720000 9.5830110000 H 17.2362350000 2.8705590000 9.2387420000 H 18.5929930000 3.0505370000 9.1513900000 H 17.5534240000 2.0561130000 5.0278690000 H 15.9124190000 2.3088090000 4.6142320000 H 20.5497440000 13.6328820000 3.3630460000 H 21.7824960000 12.8311620000 3.8177890000 H 20.8544920000 14.0437410000 8.2573180000 H 19.4615980000 14.5800390000 8.5887410000 H 19.2581680000 6.5828330000 6.3201630000 H 20.0570320000 9.3043190000 6.9136410000 H 18.8499000000 13.4838090000 6.2739170000 H 16.4455990000 15.3254030000 6.7928900000 H 15.8191750000 3.8122620000 6.7877520000 H 15.4379950000 7.6681550000 8.6786620000 H 15.6753380000 7.6917890000 4.2571180000 H 16.3507830000 10.4641780000 8.7557370000 H 16.4528390000 10.5059910000 4.3085010000 H 14.2909310000 12.1512450000 4.2211490000 end basis spherical * library ano-RCC end scf maxiter 9999 end dft odft xc xtpss03 ctpss03 mult 1 end property dipole mulliken moldenfile molden_norm janpa end relativistic zora on zora:cutoff 1d-30 end task dft energy task sodft # machine_type: qsharp :machine_type # queue_name: qsharp :queue_name # label:microsoft-796.nw HCSJr :label ######################### END NWCHEM INPUT DECK - NWJOB 765589 ########################