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 1683195 ########################
#
# queue_nwchem_JobId: 663eb11155775c630fba1216
# queue_nwchem_restart_count: 0
#
echo
#flosic_input mark.flosic
#flosic_output mark.out00
#flosic_done mark.done
#
#mformula_off
#
#transfer_files EVAL* SUMMARY FRCOUT OUTPUT
#bad_files md_xs
#
#curdir mark.utep.edu:/home/bylaska/Projects/AQE/markrun1
#
#permdir markrun1
#deletescratch no
#queuesave no
#
#machine mark
#cputime 18:05:00
#ncpus 40
#queue regular
#start flosic
#file=FRMGRP
2
1.0000000000 0.0000000000 0.0000000000
0.0000000000 1.0000000000 0.0000000000
0.0000000000 0.0000000000 1.0000000000
1.0000000000 0.0000000000 0.0000000000
0.0000000000 1.0000000000 0.0000000000
0.0000000000 0.0000000000 -1.0000000000
#filename=FRMIDT
62 0 No. of inequivalent atoms
9.33243379849002 -2.89545373936838 0.00000000000000 8 ALL UPO
11.10223456346218 1.02273495206590 0.00000000000000 8 ALL UPO
12.63142885297972 -0.01223926622642 0.00000000000000 1 ALL UPO
1.67734319374480 0.71578859398400 0.00000000000000 6 ALL UPO
4.24246856444680 -0.79447113804227 0.00000000000000 6 ALL UPO
-0.77710942047903 -0.98164999986961 0.00000000000000 6 ALL UPO
6.65407538044528 0.92159785070615 0.00000000000000 6 ALL UPO
-3.28981850276298 0.62212784220994 0.00000000000000 6 ALL UPO
9.15780660397040 -0.61941620796081 0.00000000000000 6 ALL UPO
-5.77585551970642 -0.99784976323900 0.00000000000000 6 ALL UPO
-8.26932724961677 0.61375392690726 0.00000000000000 6 ALL UPO
1.62322264745730 2.20662496468803 2.09308038709165 9 ALL UPO
4.33072760558021 -2.27146808666689 2.10077157548419 9 ALL UPO
-0.76245080888900 -2.47331770635438 2.09028359131255 9 ALL UPO
6.63507878328821 2.42685474258195 2.09531026480743 9 ALL UPO
-3.32098054869367 2.11650139491357 2.09124735202021 9 ALL UPO
-5.83132015388557 -2.48840659447864 2.09096389298855 9 ALL UPO
-10.24911586467962 -0.98574621268775 0.00000000000000 9 ALL UPO
-8.41488372698425 2.07492482593913 2.07688542774913 9 ALL UPO
1.65028292060105 1.46120677933602 1.04654019354583 1 ALL UPO
1.62322264745730 2.20662496468803 3.55823675786166 1 ALL UPO
0.11682085297514 3.33273645606099 2.09308038709165 1 ALL UPO
3.14034917776529 3.31824565019949 2.09308038709165 1 ALL UPO
4.28659808501351 -1.53296961235458 1.05038578774210 1 ALL UPO
4.33072760558021 -2.27146808666689 3.57131177849573 1 ALL UPO
2.81362611719574 -3.37786373736993 2.10077157548419 1 ALL UPO
5.83715444198589 -3.39235454323143 2.10077157548419 1 ALL UPO
-0.76978011468401 -1.72748385311200 1.04514179565627 1 ALL UPO
-0.76245080888900 -2.47331770635438 3.55348220490382 1 ALL UPO
-2.28009447982346 -3.69284055734892 2.09028359131255 1 ALL UPO
0.74343384496669 -3.70733136321041 2.09028359131255 1 ALL UPO
6.64457708186674 1.67422629664405 1.04765513240371 1 ALL UPO
6.63507878328821 2.42685474258195 3.56202755008480 1 ALL UPO
5.12926228150283 3.67508843087862 2.09531026480743 1 ALL UPO
8.15279060629297 3.66059762501713 2.09531026480743 1 ALL UPO
-3.30539952572833 1.36931461856176 1.04562367601011 1 ALL UPO
-3.32098054869367 2.11650139491357 3.55512059815281 1 ALL UPO
-4.82765508730834 3.18570441494637 2.09124735202021 1 ALL UPO
-1.80412676251820 3.17121360908487 2.09124735202021 1 ALL UPO
-5.80358783679599 -1.74312817885882 1.04548194649427 1 ALL UPO
-5.83132015388557 -2.48840659447864 3.55463871778546 1 ALL UPO
-7.34905819619179 -3.72762017339496 2.09096389298855 1 ALL UPO
-4.32552987140165 -3.74211097925646 2.09096389298855 1 ALL UPO
-9.25922155714819 -0.18599614289024 0.00000000000000 1 ALL UPO
-12.13882103951466 -0.97668945915927 0.00000000000000 1 ALL UPO
-10.25545559204159 -2.30853981254524 -1.32280879191475 1 ALL UPO
-8.34210548830051 1.34433937642320 1.03844271387457 1 ALL UPO
-8.41488372698425 2.07492482593913 3.53070532620713 1 ALL UPO
-9.92171639651553 3.11113359361931 2.07688542774913 1 ALL UPO
-6.89818807172538 3.09664278775781 2.07688542774913 1 ALL UPO
7.90594099220784 0.15109082137267 0.00000000000000 1 ALL UPO
5.44827197244604 0.06356335633194 0.00000000000000 1 ALL UPO
2.95990587909580 -0.03934127202914 0.00000000000000 1 ALL UPO
0.45011688663288 -0.13293070294281 0.00000000000000 1 ALL UPO
-2.03346396162101 -0.17976107882983 0.00000000000000 1 ALL UPO
-4.53283701123470 -0.18786096051453 0.00000000000000 1 ALL UPO
-7.02259138466159 -0.19204791816587 0.00000000000000 1 ALL UPO
11.10676294022642 1.96758753948343 -1.32280879191475 1 ALL UPO
10.13002058371629 0.20165937205255 0.00000000000000 1 ALL UPO
9.24512020123021 -1.75743497366459 -1.13383617171921 1 ALL UPO
7.81342423316420 -4.39997249883271 0.00000000000000 1 ALL UPO
10.83695255795435 -4.41446330469420 0.00000000000000 1 ALL UPO
0.00 -0.00
#file=GRPMAT
1
1.000000000000000 0.000000000000000 0.000000000000000
0.000000000000000 1.000000000000000 0.000000000000000
0.000000000000000 0.000000000000000 1.000000000000000
#file=ISYMGEN
4 TOTAL NUMBER OF ATOM TYPES
8 8 ELECTRONIC AND NUCLEAR CHARGE
ALL ALL-ELECTRON ATOM TYPE
2 NUMBER OF ATOMS OF TYPE OXY
ALL-OXY001
ALL-OXY002
EXTRABASIS CONTROLS USAGE OF SUPPLEMENTARY BASIS FUNCTIONS
13 NUMBER OF BARE GAUSSIANS
5 4 3 NUMBER OF S,P,D FUNCTIONS
0 0 1 SUPPLEMENTARY S,P,D FUNCTIONS
0.61209952D+05 0.91916606D+04 0.20946927D+04
0.59354959D+03 0.19364685D+03 0.69779374D+02
0.26939753D+02 0.10934186D+02 0.45657112D+01
0.18840572D+01 0.75530584D+00 0.29155274D+00
0.10491740D+00
0.24845108D+00 0.46406920D+00 0.80002801D+00
0.12882592D+01 0.19123013D+01 0.24843175D+01
0.25659283D+01 0.17102678D+01 0.48627678D+00
0.21286296D-01 0.38763869D-03 -0.12731795D-03
0.18053006D-04
-0.58376994D-01 -0.10918697D+00 -0.18842557D+00
-0.30608038D+00 -0.46279755D+00 -0.63526571D+00
-0.74235167D+00 -0.65086995D+00 -0.28503387D+00
0.19458579D+00 0.30017874D+00 0.12051467D+00
0.73045803D-02
0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.10000000D+01 0.00000000D+00
0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.10000000D+01
0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00
0.10000000D+01
0.48030854D-01 0.76731459D-01 0.14933857D+00
0.22418295D+00 0.36838054D+00 0.50023761D+00
0.67649373D+00 0.73906750D+00 0.70963213D+00
0.49546302D+00 0.21310755D+00 0.57317138D-01
0.62809154D-02
0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.10000000D+01 0.00000000D+00
0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.10000000D+01
0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00
0.10000000D+01
0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00
0.10000000D+01 0.00000000D+00 0.00000000D+00
0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.10000000D+01 0.00000000D+00
0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.10000000D+01
0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00
0.10000000D+01
1 1 ELECTRONIC AND NUCLEAR CHARGE
ALL ALL-ELECTRON ATOM TYPE
1 NUMBER OF ATOMS OF TYPE HYD
ALL-HYD001
EXTRABASIS CONTROLS USAGE OF SUPPLEMENTARY BASIS FUNCTIONS
6 NUMBER OF BARE GAUSSIANS
4 3 1 NUMBER OF S,P,D FUNCTIONS
0 1 1 SUPPLEMENTARY S,P,D FUNCTIONS
0.77840802D+02 0.11534417D+02 0.26138581D+01
0.73216633D+00 0.22838190D+00 0.74506970D-01
0.37656770D-01 0.70363226D-01 0.11314554D+00
0.13939351D+00 0.10916358D+00 0.35856994D-01
0.00000000D+00 0.00000000D+00 0.00000000D+00
0.10000000D+01 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.10000000D+01 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.10000000D+01
0.00000000D+00 0.00000000D+00 0.10000000D+01
0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00
0.10000000D+01 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.10000000D+01 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.10000000D+01
0.00000000D+00 0.00000000D+00 0.00000000D+00
0.10000000D+01 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.10000000D+01 0.00000000D+00
6 6 ELECTRONIC AND NUCLEAR CHARGE
ALL ALL-ELECTRON ATOM TYPE
8 NUMBER OF ATOMS OF TYPE CAR
ALL-CAR001
ALL-CAR002
ALL-CAR003
ALL-CAR004
ALL-CAR005
ALL-CAR006
ALL-CAR007
ALL-CAR008
EXTRABASIS CONTROLS USAGE OF SUPPLEMENTARY BASIS FUNCTIONS
12 NUMBER OF BARE GAUSSIANS
5 4 3 NUMBER OF S,P,D FUNCTIONS
0 0 1 SUPPLEMENTARY S,P,D FUNCTIONS
0.22213361D+05 0.33317370D+04 0.75790135D+03
0.21454372D+03 0.69924889D+02 0.25086135D+02
0.95910418D+01 0.38024557D+01 0.14891854D+01
0.57487653D+00 0.21494732D+00 0.77209650D-01
0.19792249D+00 0.36998977D+00 0.63644615D+00
0.10124931D+01 0.14480787D+01 0.17173689D+01
0.14931932D+01 0.68987161D+00 0.86072247D-01
-0.16566695D-02 0.37766033D-03 -0.47105343D-04
-0.45005260D-01 -0.84621052D-01 -0.14496564D+00
-0.23535601D+00 -0.34215368D+00 -0.44595124D+00
-0.45263971D+00 -0.32216414D+00 -0.12988420D-01
0.20135471D+00 0.12769912D+00 0.14135467D-01
0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00
0.10000000D+01 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.10000000D+01 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.10000000D+01
0.23138630D-01 0.42649133D-01 0.74658851D-01
0.12024115D+00 0.18351176D+00 0.24706804D+00
0.30714219D+00 0.31372706D+00 0.26726340D+00
0.14756585D+00 0.47585576D-01 0.72796459D-02
0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00
0.10000000D+01 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.10000000D+01 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.10000000D+01
0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.10000000D+01
0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00
0.10000000D+01 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.10000000D+01 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.10000000D+01
9 9 ELECTRONIC AND NUCLEAR CHARGE
ALL ALL-ELECTRON ATOM TYPE
15 NUMBER OF ATOMS OF TYPE FLU
ALL-FLU001
ALL-FLU002
ALL-FLU003
ALL-FLU004
ALL-FLU005
ALL-FLU006
ALL-FLU007
ALL-FLU008
ALL-FLU009
ALL-FLU010
ALL-FLU011
ALL-FLU012
ALL-FLU013
ALL-FLU014
ALL-FLU015
EXTRABASIS CONTROLS USAGE OF SUPPLEMENTARY BASIS FUNCTIONS
14 NUMBER OF BARE GAUSSIANS
5 4 3 NUMBER OF S,P,D FUNCTIONS
0 0 1 SUPPLEMENTARY S,P,D FUNCTIONS
0.12317422D+06 0.18654932D+05 0.42846604D+04
0.12231509D+04 0.40167338D+03 0.14578523D+03
0.56945518D+02 0.23493112D+02 0.10034185D+02
0.43437697D+01 0.18682030D+01 0.78068791D+00
0.31498461D+00 0.11818616D+00
0.23557633D+00 0.43762250D+00 0.75247121D+00
0.12166380D+01 0.18453165D+01 0.25513848D+01
0.30040770D+01 0.26828767D+01 0.14054973D+01
0.26097718D+00 0.25555615D-02 0.75461303D-03
-0.16460297D-03 0.20828880D-04
-0.55839422D-01 -0.10358581D+00 -0.17881448D+00
-0.28942656D+00 -0.44661158D+00 -0.63436588D+00
-0.81452086D+00 -0.85383690D+00 -0.64477898D+00
-0.11424317D+00 0.31671906D+00 0.30418634D+00
0.10057807D+00 0.48174884D-02
0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.10000000D+01
0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00
0.10000000D+01 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.10000000D+01
0.49008547D-01 0.90599016D-01 0.15693893D+00
0.25494222D+00 0.39699837D+00 0.58175019D+00
0.78545935D+00 0.97139529D+00 0.10174854D+01
0.88813488D+00 0.53257760D+00 0.20974483D+00
0.53587888D-01 0.55964921D-02
0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.10000000D+01
0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00
0.10000000D+01 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.10000000D+01
0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.10000000D+01 0.00000000D+00
0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.10000000D+01
0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00
0.10000000D+01 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.00000000D+00 0.00000000D+00
0.00000000D+00 0.10000000D+01
ELECTRONS
WFOUT
#file=SYMBOL
LBFGS
LDA-PBE*LDA-PBE
OLDMESH
1 NUMBER OF SYMBOLIC FILES
ISYMGEN = INPUT
28 NUMBER OF SYMBOLS IN LIST
26 NUMBER OF NUCLEI
1.0 1 1 1
1.0 1 1 1
1.0 1 1 1
1.0 1 1 1
1.0 1 1 1
1.0 1 1 1
1.0 1 1 1
1.0 1 1 1
1.0 1 1 1
1.0 1 1 1
1.0 1 1 1
1.0 1 1 1
1.0 1 1 1
1.0 1 1 1
1.0 1 1 1
1.0 1 1 1
1.0 1 1 1
1.0 1 1 1
1.0 1 1 1
1.0 1 1 1
1.0 1 1 1
1.0 1 1 1
1.0 1 1 1
1.0 1 1 1
1.0 1 1 1
1.0 1 1 1
1 CALCULATION SETUP BY ISETUP
ALL-OXY001 = 9.3324337985 -2.8954537394 0.0000000000 UPO
ALL-OXY002 = 11.1022345635 1.0227349521 0.0000000000 UPO
ALL-HYD001 = 12.6314288530 -0.0122392662 0.0000000000 UPO
ALL-CAR001 = 1.6773431937 0.7157885940 0.0000000000 UPO
ALL-CAR002 = 4.2424685644 -0.7944711380 0.0000000000 UPO
ALL-CAR003 = -0.7771094205 -0.9816499999 0.0000000000 UPO
ALL-CAR004 = 6.6540753804 0.9215978507 0.0000000000 UPO
ALL-CAR005 = -3.2898185028 0.6221278422 0.0000000000 UPO
ALL-CAR006 = 9.1578066040 -0.6194162080 0.0000000000 UPO
ALL-CAR007 = -5.7758555197 -0.9978497632 0.0000000000 UPO
ALL-CAR008 = -8.2693272496 0.6137539269 0.0000000000 UPO
ALL-FLU001 = -10.2491158647 -0.9857462127 0.0000000000 UPO
ALL-FLU002 = 1.6232226475 2.2066249647 2.0930803871 UPO
ALL-FLU003 = 4.3307276056 -2.2714680867 2.1007715755 UPO
ALL-FLU004 = -0.7624508089 -2.4733177064 2.0902835913 UPO
ALL-FLU005 = 6.6350787833 2.4268547426 2.0953102648 UPO
ALL-FLU006 = -3.3209805487 2.1165013949 2.0912473520 UPO
ALL-FLU007 = -5.8313201539 -2.4884065945 2.0909638930 UPO
ALL-FLU008 = -8.4148837270 2.0749248259 2.0768854277 UPO
ALL-FLU009 = 1.6232226475 2.2066249647 -2.0930803871 UPO
ALL-FLU010 = 4.3307276056 -2.2714680867 -2.1007715755 UPO
ALL-FLU011 = -0.7624508089 -2.4733177064 -2.0902835913 UPO
ALL-FLU012 = 6.6350787833 2.4268547426 -2.0953102648 UPO
ALL-FLU013 = -3.3209805487 2.1165013949 -2.0912473520 UPO
ALL-FLU014 = -5.8313201539 -2.4884065945 -2.0909638930 UPO
ALL-FLU015 = -8.4148837270 2.0749248259 -2.0768854277 UPO
ELECTRONS = 100.000000 100.000000
EXTRABASIS = 0
# queue_name: nwchem :queue_name
# label:nwchem-967.nw NWChem Job #967 curdir=mark.utep.edu:/home/bylaska/Projects/AQE/markrun1 :label
######################### END NWCHEM INPUT DECK - NWJOB 1683195 ########################