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)
nwdatafile: fetch Id=80978 datafilename=dft-b3lyp-189260.cosmo.xyz-100581-2025-4-26-10:38:46
575
cosmo charges (= -Bq-charge) (coordinates in Angstrom) format: Bq x y z q
Bq -1.3513704968235452 0.86296105747020135 1.9495371474792653 4.9217014170751667E-006
Bq -1.3698851005456230 1.8388038257025201 0.45635524539817190 6.6299740655145095E-004
Bq -1.3513704968235452 1.5495493448529702 1.2629488600964962 2.0749744905894647E-003
Bq -1.0728708477095654 1.7122470200945643 0.75336949823422961 1.3311367640921672E-004
Bq -1.9233033112939595 5.6367442771877004E-002 2.2387916283288147 -6.3724047752036100E-004
Bq -1.9418179150160373 0.86296105747020113 1.9495371474792653 -2.6455537282038142E-004
Bq -2.7298969259922838 7.4882046493954899E-002 1.9495371474792653 -1.4748331053044161E-003
Bq -2.2203175641300170 0.35338169560793470 2.1122348227208594 -1.0863600091583448E-003
Bq -1.9233033112939595 1.8388038257025201 0.45635524539817190 3.9882316629626022E-006
Bq -3.7057396942246026 5.6367442771877004E-002 0.45635524539817190 -6.7524003507362295E-004
Bq -3.4164852133750525 0.86296105747020113 0.47486984912024982 -4.5498835848723294E-005
Bq -3.4164852133750525 7.4882046493954899E-002 1.2629488600964962 -1.1798381950909684E-003
Bq -3.5791828886166468 0.35338169560793470 0.75336949823422961 -7.8063103882535434E-004
Bq -2.2467719083215836 1.1996940280653257 1.5996818306916205 1.3924722230457800E-003
Bq -3.0666298965874081 1.1996940280653257 0.77982384242579583 1.2129827411289425E-003
Bq -3.0666298965874081 0.37983603979950098 1.5996818306916205 -1.2253736905197758E-003
Bq -2.8567203701412476 0.98978450161916509 1.3897723042454599 1.9131864430251319E-003
Bq -1.9233033112939595 -0.49705076797645931 2.2387916283288147 -4.8753067675024641E-004
Bq -2.7298969259922838 -0.51556537169853733 1.9495371474792653 -4.6199591915017848E-004
Bq -1.9418179150160373 -1.3036443826747837 1.9495371474792653 1.3069681735893499E-003
Bq -2.2203175641300170 -0.79406502081251706 2.1122348227208594 7.7160876765088710E-004
Bq -3.7057396942246026 -0.49705076797645931 0.45635524539817190 -6.8204333464217163E-004
Bq -3.4164852133750525 -0.51556537169853733 1.2629488600964960 -7.5141773946527817E-004
Bq -3.4164852133750525 -1.3036443826747837 0.47486984912024982 -3.1324161839709906E-004
Bq -3.5791828886166468 -0.79406502081251706 0.75336949823422961 -3.9498578895137302E-004
Bq -1.9233033112939595 -2.2794871509071024 0.45635524539817190 7.4424460614302783E-004
Bq -2.7298969259922838 -1.9902326700575526 0.47486984912024982 1.4766000695471072E-003
Bq -2.2203175641300170 -2.1529303452991466 0.75336949823422961 8.0732905272798232E-004
Bq -3.0666298965874081 -0.82051936500408329 1.5996818306916205 1.1601471052575078E-003
Bq -3.0666298965874081 -1.6403773532699080 0.77982384242579583 1.9187517829515545E-003
Bq -1.3513704968235452 -1.3036443826747834 1.9495371474792653 1.6951868252569307E-003
Bq -1.3698851005456230 -2.2794871509071024 0.45635524539817190 5.4197124531879743E-004
Bq -1.3513704968235452 -1.9902326700575526 1.2629488600964960 2.0108629986188512E-003
Bq -1.0464165035179991 -1.6403773532699080 1.5996818306916205 1.7048272156564906E-003
Bq -1.3698851005456230 5.6367442771877004E-002 -1.8794993482808076 2.4797761423659078E-005
Bq -1.3513704968235452 0.86296105747020135 -1.5902448674312577 -2.2305703994547192E-003
Bq -1.0728708477095654 0.35338169560793470 -1.7529425426728518 -1.0040305618488855E-003
Bq -1.3698851005456230 1.8388038257025201 -9.7062965350164440E-002 -1.8151945964138738E-003
Bq -1.3513704968235452 1.5495493448529702 -0.90365658004848870 -2.6212181484308260E-003
Bq -1.0728708477095654 1.7122470200945643 -0.39407721818622210 -2.4367939252847992E-004
Bq -1.9233033112939595 5.6367442771877004E-002 -1.8794993482808076 2.7858392799040257E-004
Bq -1.9418179150160373 0.86296105747020113 -1.5902448674312577 -1.5502506142387232E-003
Bq -2.7298969259922838 7.4882046493954899E-002 -1.5902448674312577 2.5850389478735179E-004
Bq -2.2203175641300170 0.35338169560793470 -1.7529425426728518 1.5883192812807816E-003
Bq -1.9233033112939595 1.8388038257025201 -9.7062965350164440E-002 6.8891494073718531E-004
Bq -1.9418179150160373 1.5495493448529702 -0.90365658004848848 -2.3575005842962019E-003
Bq -2.7298969259922838 1.5495493448529702 -0.11557756907224234 1.1879282591055879E-003
Bq -2.2203175641300170 1.7122470200945643 -0.39407721818622210 -7.5482107795359380E-004
Bq -3.7057396942246026 5.6367442771877004E-002 -9.7062965350164440E-002 -6.5742366277453911E-004
Bq -3.4164852133750525 0.86296105747020113 -0.11557756907224234 -8.5872757736604635E-004
Bq -3.4164852133750525 7.4882046493954899E-002 -0.90365658004848870 -5.5111324218809390E-004
Bq -3.5791828886166468 0.35338169560793470 -0.39407721818622210 -1.0194406090299505E-003
Bq -2.2467719083215836 1.1996940280653257 -1.2403895506436129 -1.9384753728250118E-003
Bq -3.0666298965874081 1.1996940280653257 -0.42053156237778838 -1.2064883309816960E-003
Bq -3.0666298965874081 0.37983603979950098 -1.2403895506436129 9.2213983449060353E-005
Bq -2.8567203701412476 0.98978450161916509 -1.0304800241974525 -1.7514038630301865E-003
Bq -1.9418179150160373 -1.3036443826747837 -1.5902448674312577 1.8664515540083308E-003
Bq -3.7057396942246026 -0.49705076797645931 -9.7062965350164440E-002 -6.6645498659002823E-004
Bq -3.4164852133750525 -0.51556537169853733 -0.90365658004848848 -2.3922238995253110E-004
Bq -3.4164852133750525 -1.3036443826747837 -0.11557756907224234 -1.1606259956615341E-003
Bq -3.5791828886166468 -0.79406502081251706 -0.39407721818622210 -9.4078243417090261E-004
Bq -1.9233033112939595 -2.2794871509071024 -9.7062965350164440E-002 -4.5933281513351251E-004
Bq -2.7298969259922838 -1.9902326700575526 -0.11557756907224234 -1.1974703795924028E-003
Bq -1.9418179150160373 -1.9902326700575526 -0.90365658004848870 -8.8052318579875119E-004
Bq -2.2203175641300170 -2.1529303452991466 -0.39407721818622210 -1.1403256871439964E-003
Bq -3.0666298965874081 -0.82051936500408329 -1.2403895506436129 2.0832954398101542E-003
Bq -3.0666298965874081 -1.6403773532699080 -0.42053156237778838 -1.5118099227171722E-003
Bq -2.2467719083215836 -1.6403773532699080 -1.2403895506436129 -3.5332341813176714E-006
Bq -2.8567203701412476 -1.4304678268237474 -1.0304800241974525 -2.5866916879977494E-004
Bq -1.3698851005456230 -0.49705076797645931 -1.8794993482808076 1.6024607497362368E-003
Bq -1.3513704968235452 -1.3036443826747834 -1.5902448674312577 1.4209272640822962E-003
Bq -1.0728708477095654 -0.79406502081251706 -1.7529425426728518 5.3900365815423297E-004
Bq -0.40170333355943150 1.7851996885858477 0.50016280185455797 -2.3385577726313631E-005
Bq -0.69871758639548920 1.6586428829778919 0.79717705469061573 3.9553227737876398E-004
Bq -0.72517193058705542 -1.6939814903865804 1.6434893871480065 2.8446988492702362E-004
Bq 1.9341512601195479 2.7633056552043866E-003 -5.3255408893778340E-002 -1.1735617506321781E-004
Bq -0.40170333355943150 2.7633056552043866E-003 -1.8356917918244213 1.1923642846872816E-004
Bq -0.69871758639548920 0.29977755849126209 -1.7091349862164658 1.8707913298457119E-006
Bq -0.40170333355943150 -0.55065490509313197 -1.8356917918244213 1.2604463155679773E-005
Bq 0.74437680819568430 1.9958358870632888 0.58759065893054852 -2.2444711659192185E-003
Bq 2.2171168433173394 1.3223917908218445 -0.65910224595586053 -3.0132037995510607E-003
Bq 1.9756114323026865 1.3378500716012511 1.4341850285583787E-002 -3.5518074312077706E-003
Bq 1.9756114323026865 1.9958358870632888 -0.64364396517645384 -2.7685728769404412E-003
Bq 2.1114515714595519 1.5703760190962246 -0.41111801768148032 -3.4662036053852013E-003
Bq 0.72891852741627761 2.8105901067229064 -0.65910224595586053 -1.5401075522102610E-003
Bq 1.4023626236577218 2.5690846957082534 -0.64364396517645384 -1.7842749675099098E-003
Bq 0.74437680819568430 2.5690846957082534 1.4341850285584021E-002 -3.7279527452726024E-003
Bq 0.97690275569065788 2.7049248348651185 -0.41111801768148032 -2.4829282089902562E-003
Bq 1.6835089492977353 1.5924633770805954 0.29548817592559706 -3.4495738664188959E-003
Bq 1.6835089492977353 2.2769822127033019 -0.38903065969710959 -3.1488736748250105E-003
Bq 0.99899011367502855 2.2769822127033019 0.29548817592559706 -3.8954116183258004E-003
Bq 1.5082505183431640 2.1017237817487309 0.12022974497102601 -4.3657386460139195E-003
Bq 0.25139828632695277 1.9958358870632888 0.58759065893054852 -1.6062362600467051E-003
Bq 0.26685656710635947 2.8105901067229064 -0.65910224595586053 -2.1502515122935628E-003
Bq 0.25139828632695277 2.5690846957082534 1.4341850285583787E-002 -3.9448169785919265E-003
Bq -0.40658752913508506 2.5690846957082534 -0.64364396517645384 -3.7849339339216287E-003
Bq 1.8872338831979259E-002 2.7049248348651185 -0.41111801768148032 -3.3932745423844723E-003
Bq -0.97983633778004953 1.9958358870632888 -0.64364396517645384 -2.9424557908314577E-003
Bq -3.2150191523914783E-003 2.2769822127033019 0.29548817592559706 -3.5788139879529778E-003
Bq -0.68773385477509819 2.2769822127033019 -0.38903065969710959 -3.8525613849521470E-003
Bq -0.51247542382052702 2.1017237817487309 0.12022974497102601 -3.1280004607904866E-003
Bq 2.2171168433173394 0.86032983051192624 -0.65910224595586053 -3.2454576311160685E-003
Bq 1.9756114323026865 0.18688573427048202 -0.64364396517645384 -1.7288612965002464E-003
Bq 1.9756114323026865 0.84487154973251954 1.4341850285584021E-002 -2.4361889123456406E-003
Bq 2.1114515714595519 0.61234560223754608 -0.41111801768148032 -2.7103802127601169E-003
Bq 0.72891852741627761 1.3223917908218445 -2.6093625221668404 -1.2976789737426037E-003
Bq 1.4023626236577218 1.3378500716012511 -2.3678571111521878 -1.0147339540738940E-003
Bq 0.74437680819568430 1.9958358870632888 -2.3678571111521878 7.5679464697874432E-004
Bq 0.97690275569065788 1.5703760190962246 -2.5036972503090529 -1.2876319195168147E-004
Bq 2.2171168433173394 1.3223917908218445 -1.1211642062657787 -2.6519586724394971E-003
Bq 1.9756114323026865 1.3378500716012511 -1.7946083025072230 -1.8572096687961483E-003
Bq 1.9756114323026865 1.9958358870632888 -1.1366224870451853 -1.3939505498666912E-003
Bq 2.1114515714595519 1.5703760190962246 -1.3691484345401590 -1.6685956421913033E-003
Bq 0.72891852741627761 2.8105901067229064 -1.1211642062657787 -3.0728219225526583E-004
Bq 1.4023626236577218 2.5690846957082534 -1.1366224870451853 5.6762849860498473E-005
Bq 0.74437680819568430 2.5690846957082534 -1.7946083025072233 1.3708747219123652E-003
Bq 0.97690275569065788 2.7049248348651185 -1.3691484345401590 8.3924962606520242E-004
Bq 1.6835089492977353 1.5924633770805954 -2.0757546281472363 -3.0670599538553978E-004
Bq 1.6835089492977353 2.2769822127033019 -1.3912357925245296 3.3690109794735240E-004
Bq 0.99899011367502855 2.2769822127033019 -2.0757546281472363 1.7568768814885901E-003
Bq 1.5082505183431640 2.1017237817487309 -1.9004961971926650 1.3129780687849608E-003
Bq 0.26685656710635947 1.3223917908218445 -2.6093625221668404 -1.8496286000515959E-003
Bq 0.25139828632695277 1.9958358870632888 -2.3678571111521878 -4.5500394480568014E-004
Bq -0.40658752913508506 1.3378500716012511 -2.3678571111521878 -3.5016532072715250E-003
Bq 1.8872338831979259E-002 1.5703760190962246 -2.5036972503090529 -2.0020513853765301E-003
Bq 0.26685656710635947 2.8105901067229064 -1.1211642062657787 -1.0239692103925840E-003
Bq 0.25139828632695277 2.5690846957082534 -1.7946083025072230 7.0889738598791806E-005
Bq -0.40658752913508506 2.5690846957082534 -1.1366224870451853 -3.0465349535439760E-003
Bq 1.8872338831979259E-002 2.7049248348651185 -1.3691484345401590 -1.3223644550070606E-003
Bq -1.2213417487947023 1.3223917908218445 -1.1211642062657787 -4.1174942596901895E-005
Bq -0.97983633778004953 1.9958358870632888 -1.1366224870451853 -3.5522539242634340E-003
Bq -0.97983633778004953 1.3378500716012511 -1.7946083025072233 -3.5338873036936088E-003
Bq -1.1156764769369147 1.5703760190962246 -1.3691484345401590 -3.0224622256249242E-003
Bq -3.2150191523914783E-003 2.2769822127033019 -2.0757546281472363 -9.7144813401624946E-004
Bq -0.68773385477509819 2.2769822127033019 -1.3912357925245296 -3.5877021925531083E-003
Bq -0.68773385477509819 1.5924633770805954 -2.0757546281472363 -3.7843224071712760E-003
Bq -0.51247542382052702 2.1017237817487309 -1.9004961971926650 -3.2652808969475281E-003
Bq 0.26685656710635947 0.86032983051192624 -2.6093625221668404 -2.8295625930237363E-003
Bq -0.40658752913508484 0.84487154973251954 -2.3678571111521878 -3.9789301675507774E-003
Bq 0.25139828632695277 0.18688573427048177 -2.3678571111521878 -3.6351869113159991E-003
Bq 1.8872338831979259E-002 0.61234560223754608 -2.5036972503090529 -3.6313780915888300E-003
Bq -0.97983633778004953 0.84487154973251954 -1.7946083025072230 -1.9893868946862332E-003
Bq -0.68773385477509819 0.59025824425317541 -2.0757546281472363 -3.2625984835057088E-003
Bq -3.2150191523914783E-003 -9.4260591369531285E-002 -2.0757546281472363 -1.6885527716275111E-003
Bq -0.51247542382052702 8.0997839585039783E-002 -1.9004961971926650 -1.1138556038867091E-003
Bq 0.72891852741627761 0.86032983051192624 -2.6093625221668404 -2.4023851062849430E-003
Bq 0.74437680819568430 0.18688573427048202 -2.3678571111521878 -3.6558658698528069E-003
Bq 1.4023626236577222 0.84487154973251954 -2.3678571111521878 -2.7770134300917821E-003
Bq 0.97690275569065788 0.61234560223754608 -2.5036972503090529 -3.2148199671897496E-003
Bq 2.2171168433173394 0.86032983051192624 -1.1211642062657787 -3.0731697310836378E-003
Bq 1.9756114323026865 0.18688573427048202 -1.1366224870451853 -3.0743850470412201E-003
Bq 1.9756114323026865 0.84487154973251954 -1.7946083025072233 -3.2539772750963449E-003
Bq 2.1114515714595519 0.61234560223754608 -1.3691484345401590 -3.5693044293200380E-003
Bq 0.99899011367502855 -9.4260591369531285E-002 -2.0757546281472363 -2.8388243440651047E-003
Bq 1.6835089492977353 -9.4260591369531285E-002 -1.3912357925245296 -1.3951768493079724E-003
Bq 1.6835089492977353 0.59025824425317541 -2.0757546281472363 -3.7277806420023211E-003
Bq 1.5082505183431640 8.0997839585039783E-002 -1.9004961971926650 -3.8930177048471589E-003
Bq 0.69155716110965193 0.28953366805469244 3.6777312094183743 -6.9318831384048102E-004
Bq 1.4981507758079762 0.30804827177677035 3.3884767285688242 -8.5883309126246333E-004
Bq 0.71007176483172985 1.0961272827530169 3.3884767285688242 -6.7231476674575817E-004
Bq 0.98857141394570969 0.58654792089075003 3.5511744038104185 -7.7431172967096793E-004
Bq 2.1847390631907451 0.30804827177677035 2.7018884411860555 7.5364518222653155E-004
Bq 2.1847390631907451 1.0961272827530169 1.9138094302098090 3.7215970922117701E-004
Bq 2.3474367384323394 0.58654792089075003 2.1923090793237887 1.0538813019845843E-003
Bq 0.69155716110965193 2.0719700509853354 1.8952948264877314 8.9649019788185305E-004
Bq 1.4981507758079762 1.7827155701357857 1.9138094302098090 -1.7749765031171080E-003
Bq 0.71007176483172985 1.7827155701357857 2.7018884411860555 1.3632690576321051E-003
Bq 0.98857141394570969 1.9454132453773798 2.1923090793237887 -5.5483874190656796E-004
Bq 1.8348837464031005 0.61300226508231637 3.0386214117811798 -9.4872735862550344E-004
Bq 1.8348837464031005 1.4328602533481412 2.2187634235153553 -1.5329828208883586E-003
Bq 1.0150257581372759 1.4328602533481412 3.0386214117811798 -8.8434747236186659E-004
Bq 1.6249742199569401 1.2229507269019806 2.8287118853350193 -1.4416466639953095E-003
Bq 0.13813895036131557 0.28953366805469244 3.6777312094183743 -9.0522229736892995E-004
Bq 0.11962434663923768 1.0961272827530166 3.3884767285688242 -1.5943378277826203E-004
Bq -0.66845466433700862 0.30804827177677035 3.3884767285688242 -1.4509789652909898E-003
Bq -0.15887530247474210 0.58654792089075003 3.5511744038104185 -1.0666495515183191E-003
Bq 0.13813895036131557 2.0719700509853354 1.8952948264877314 1.6877835600266712E-006
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Bq 0.40794503866696119 -3.2052448720586977 1.0810583643942169 1.1577882900363650E-003
Bq 0.74900400682184975 -3.0878717971565508 0.96368528949206977 6.6306851819704303E-005
Bq -0.91730330482181099 -3.0169571614015003 0.12195339467892720 2.7443643054480173E-005
Bq -8.2375256520741708E-002 -3.5626097016535412 0.13230602614947837 5.4574601308122279E-004
Bq -0.53339038840358322 -3.4008700778197283 0.12195339467892720 5.2268052865303268E-004
Bq -0.24845383682792663 -3.4918441595864973 -3.3772554157706525E-002 1.8554938071864576E-004
Bq -0.72167809906078062 -3.2052448720586977 -4.8564773333525026E-002 1.6471188912324937E-005
Bq 0.22707423918395780 -3.5626097016535412 0.13230602614947837 1.7051328412288045E-004
Bq 2.6546905427634067 -1.4332850108470048 -0.19149269719832313 9.4872705329785616E-004
Bq 2.4929509189295938 -1.4229323793764537 0.25952243468451841 1.1448081225935048E-003
Bq 2.4929509189295938 -0.98226987896416307 -0.18114006572777194 1.1186927784694255E-003
Bq 2.5839250006963628 -1.2672064305398199 -2.5414116891138219E-002 1.0130362502731283E-003
Bq 2.2973257131685627 -1.2524142113640013 0.44781014534171582 3.3447287271864425E-004
Bq 2.2973257131685627 -0.79398216830696577 -1.0621897715319718E-002 3.4459898791386540E-004
Bq 2.1799526382664163 -0.91135524320911288 0.33043707043956877 3.2460540562915845E-005
Bq 2.1090380025113658 -2.5776625548527732 -0.18114006572777194 1.2189885775233769E-007
Bq 2.6546905427634067 -1.7427345065517044 -0.19149269719832313 9.6516302228237495E-004
Bq 2.4929509189295938 -2.1937496384345456 -0.18114006572777194 1.1880908706851047E-003
Bq 2.4929509189295938 -1.7530871380222555 0.25952243468451852 1.1507232581505643E-003
Bq 2.5839250006963628 -1.9088130868588891 -2.5414116891138219E-002 1.0431129246262565E-003
Bq 2.2973257131685627 -2.3820373490917430 -1.0621897715319718E-002 3.5446619974067393E-004
Bq 2.2973257131685627 -1.9236053060347076 0.44781014534171582 3.2886396000399219E-004
Bq 2.1799526382664163 -2.2646642741895961 0.33043707043956877 2.9500335819170590E-005
Bq 2.1090380025113658 -1.4229323793764537 -1.3358702412040919 2.8535015666659908E-007
Bq 2.6546905427634067 -1.4332850108470048 -0.50094219290302267 9.4622656343296108E-004
Bq 2.4929509189295938 -1.4229323793764537 -0.95195732478586415 1.1403019115292657E-003
Bq 2.4929509189295938 -0.98226987896416307 -0.51129482437357376 1.0972457499296789E-003
Bq 2.5839250006963628 -1.2672064305398199 -0.66702077321020747 9.9520771426662709E-004
Bq 2.2973257131685627 -1.2524142113640013 -1.1402450354430615 3.5956235983395691E-004
Bq 2.2973257131685627 -0.79398216830696577 -0.68181299238602600 3.3980475105874908E-004
Bq 2.1799526382664163 -0.91135524320911288 -1.0228719605409144 3.2616535146303194E-005
Bq 2.1090380025113658 -1.7530871380222555 -1.3358702412040919 3.7004462461416643E-007
Bq 2.1090380025113658 -2.5776625548527732 -0.51129482437357376 2.2645227455800885E-007
Bq 2.6546905427634067 -1.7427345065517044 -0.50094219290302267 9.6518292895565120E-004
Bq 2.4929509189295938 -2.1937496384345456 -0.51129482437357376 1.2187927154969182E-003
Bq 2.4929509189295938 -1.7530871380222555 -0.95195732478586426 1.1904898295691279E-003
Bq 2.5839250006963628 -1.9088130868588891 -0.66702077321020747 1.0692277957979755E-003
Bq 2.2973257131685627 -2.3820373490917430 -0.68181299238602600 3.9574060880567043E-004
Bq 2.2973257131685627 -1.9236053060347076 -1.1402450354430615 3.9633554157257898E-004
Bq 2.1799526382664163 -2.2646642741895961 -1.0228719605409144 4.9348940013625915E-005