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=77601 datafilename=dft-pbe0-172699.cosmo.xyz-45593-2023-5-27-23:38:32
160
cosmo charges (= -Bq-charge) (coordinates in Angstrom) format: Bq x y z q
Bq 0.11545605303889003 0.27670910537416821 2.0591454883048113 2.99743476054733192E-003
Bq 0.92204966773721408 0.29522370909624607 1.7698910074552614 3.66085897053567907E-003
Bq 0.13397065676096792 1.0833027200724925 1.7698910074552614 3.15569579578798762E-003
Bq 0.41247030587494771 0.57372335821022591 1.9325886826968555 3.57648485811420426E-003
Bq 1.6086379551199832 0.29522370909624607 1.0833027200724923 4.40269383188245361E-003
Bq 1.6086379551199832 1.0833027200724925 0.29522370909624607 2.94096207720938047E-003
Bq 1.7713356303615775 0.57372335821022591 0.57372335821022591 8.81826203740668593E-004
Bq 0.11545605303889003 2.0591454883048113 0.27670910537416821 -9.26058798623794594E-004
Bq 0.92204966773721408 1.7698910074552614 0.29522370909624607 -7.94387704993622368E-005
Bq 0.13397065676096792 1.7698910074552614 1.0833027200724925 9.02488176603582354E-004
Bq 0.41247030587494771 1.9325886826968555 0.57372335821022591 7.40904916955641509E-005
Bq 1.2587826383323386 0.60017770240179213 1.4200356906676168 3.30801055728358918E-003
Bq 1.2587826383323386 1.4200356906676168 0.60017770240179213 1.16047610879769017E-003
Bq 0.43892465006651393 1.4200356906676168 1.4200356906676168 2.54665831140612640E-003
Bq 1.0488731118861780 1.2101261642214562 1.2101261642214562 2.84782614800316780E-003
Bq -0.43796215770944635 0.27670910537416821 2.0591454883048113 2.15548632272869259E-003
Bq -0.45647676143152421 1.0833027200724923 1.7698910074552614 1.99262753556018893E-003
Bq -1.2445557724077707 0.29522370909624607 1.7698910074552614 -2.42678047365068949E-004
Bq -0.73497641054550400 0.57372335821022591 1.9325886826968555 1.39973045988120849E-003
Bq -0.43796215770944635 2.0591454883048113 0.27670910537416821 -1.63413912229653699E-003
Bq -0.45647676143152421 1.7698910074552614 1.0833027200724923 -1.73553327570112728E-004
Bq -1.2445557724077707 1.7698910074552614 0.29522370909624607 -3.47691538674997202E-003
Bq -0.73497641054550400 1.9325886826968555 0.57372335821022591 -1.84201361470877020E-003
Bq -2.2203985406400890 0.27670910537416821 0.27670910537416821 -4.29226679707922585E-003
Bq -1.9311440597905396 1.0833027200724923 0.29522370909624607 -4.72955071422723715E-003
Bq -1.9311440597905396 0.29522370909624607 1.0833027200724925 -3.61244792851174055E-003
Bq -2.0938417350321337 0.57372335821022591 0.57372335821022591 -4.21009690404700390E-003
Bq -0.76143075473707034 1.4200356906676168 1.4200356906676168 1.21595355408338478E-004
Bq -1.5812887430028950 1.4200356906676168 0.60017770240179213 -3.74311056420918199E-003
Bq -1.5812887430028950 0.60017770240179213 1.4200356906676168 -1.98901734473644473E-003
Bq -1.3713792165567344 1.2101261642214562 1.2101261642214562 -2.13267296174807133E-003
Bq -0.43796215770944635 -0.27670910537416821 2.0591454883048113 1.69953571233942232E-003
Bq -1.2445557724077705 -0.29522370909624607 1.7698910074552614 -7.59463850836529421E-004
Bq -0.45647676143152421 -1.0833027200724925 1.7698910074552614 7.29263035320854383E-005
Bq -0.73497641054550400 -0.57372335821022591 1.9325886826968555 3.32371854976641547E-004
Bq -2.2203985406400890 -0.27670910537416821 0.27670910537416821 -4.31905617479398651E-003
Bq -1.9311440597905396 -0.29522370909624607 1.0833027200724923 -3.91175608925688895E-003
Bq -1.9311440597905396 -1.0833027200724925 0.29522370909624607 -5.02907746465638354E-003
Bq -2.0938417350321337 -0.57372335821022591 0.57372335821022591 -4.54689345066792289E-003
Bq -0.43796215770944635 -2.0591454883048113 0.27670910537416821 -2.09163327864803680E-003
Bq -1.2445557724077705 -1.7698910074552614 0.29522370909624607 -3.99493100713140849E-003
Bq -0.45647676143152421 -1.7698910074552614 1.0833027200724925 -2.09617858368158199E-003
Bq -0.73497641054550400 -1.9325886826968555 0.57372335821022591 -2.91215302784076811E-003
Bq -1.5812887430028950 -0.60017770240179213 1.4200356906676168 -2.87784491447501574E-003
Bq -1.5812887430028950 -1.4200356906676168 0.60017770240179213 -4.63311455686758657E-003
Bq -0.76143075473707034 -1.4200356906676168 1.4200356906676168 -1.93533382905308488E-003
Bq -1.3713792165567344 -1.2101261642214562 1.2101261642214562 -3.76381995655010937E-003
Bq 0.11545605303889003 -0.27670910537416821 2.0591454883048113 2.53317384728341715E-003
Bq 0.13397065676096792 -1.0833027200724923 1.7698910074552614 1.16287140876602103E-003
Bq 0.92204966773721431 -0.29522370909624607 1.7698910074552614 3.06562253054842729E-003
Bq 0.41247030587494771 -0.57372335821022591 1.9325886826968555 2.42110074139349849E-003
Bq 0.11545605303889003 -2.0591454883048113 0.27670910537416821 -1.39186325787404126E-003
Bq 0.13397065676096792 -1.7698910074552614 1.0833027200724923 -1.09326023402049632E-003
Bq 0.92204966773721431 -1.7698910074552614 0.29522370909624607 -6.75905030529884150E-004
Bq 0.41247030587494771 -1.9325886826968555 0.57372335821022591 -1.08407443204805746E-003
Bq 1.6086379551199832 -1.0833027200724923 0.29522370909624607 2.51174119776268693E-003
Bq 1.6086379551199832 -0.29522370909624607 1.0833027200724925 3.97368900882075649E-003
Bq 1.7713356303615775 -0.57372335821022591 0.57372335821022591 8.24074583872229371E-004
Bq 0.43892465006651393 -1.4200356906676168 1.4200356906676168 3.21889668648391437E-004
Bq 1.2587826383323386 -1.4200356906676168 0.60017770240179213 6.57285247193671368E-005
Bq 1.2587826383323386 -0.60017770240179213 1.4200356906676168 2.21443947367502315E-003
Bq 1.0488731118861780 -1.2101261642214562 1.2101261642214562 9.19900784695344481E-004
Bq 0.11545605303889003 0.27670910537416821 -2.0591454883048113 2.53317384728293750E-003
Bq 0.92204966773721408 0.29522370909624607 -1.7698910074552614 3.06562253054805910E-003
Bq 0.13397065676096792 1.0833027200724925 -1.7698910074552614 1.16287140876617043E-003
Bq 0.41247030587494771 0.57372335821022591 -1.9325886826968555 2.42110074139366025E-003
Bq 1.6086379551199832 0.29522370909624607 -1.0833027200724923 3.97368900882088139E-003
Bq 1.6086379551199832 1.0833027200724925 -0.29522370909624607 2.51174119776278451E-003
Bq 1.7713356303615775 0.57372335821022591 -0.57372335821022591 8.24074583872267752E-004
Bq 0.11545605303889003 2.0591454883048113 -0.27670910537416821 -1.39186325787393566E-003
Bq 0.92204966773721408 1.7698910074552614 -0.29522370909624607 -6.75905030529617870E-004
Bq 0.13397065676096792 1.7698910074552614 -1.0833027200724925 -1.09326023402015610E-003
Bq 0.41247030587494771 1.9325886826968555 -0.57372335821022591 -1.08407443204851022E-003
Bq 1.2587826383323386 0.60017770240179213 -1.4200356906676168 2.21443947367525344E-003
Bq 1.2587826383323386 1.4200356906676168 -0.60017770240179213 6.57285247194510269E-005
Bq 0.43892465006651393 1.4200356906676168 -1.4200356906676168 3.21889668648270278E-004
Bq 1.0488731118861780 1.2101261642214562 -1.2101261642214562 9.19900784694988971E-004
Bq -0.43796215770944635 0.27670910537416821 -2.0591454883048113 1.69953571233974064E-003
Bq -0.45647676143152421 1.0833027200724923 -1.7698910074552614 7.29263035323688487E-005
Bq -1.2445557724077707 0.29522370909624607 -1.7698910074552614 -7.59463850836809905E-004
Bq -0.73497641054550400 0.57372335821022591 -1.9325886826968555 3.32371854976981390E-004
Bq -0.43796215770944635 2.0591454883048113 -0.27670910537416821 -2.09163327864771414E-003
Bq -0.45647676143152421 1.7698910074552614 -1.0833027200724923 -2.09617858368127841E-003
Bq -1.2445557724077707 1.7698910074552614 -0.29522370909624607 -3.99493100713126277E-003
Bq -0.73497641054550400 1.9325886826968555 -0.57372335821022591 -2.91215302784106692E-003
Bq -2.2203985406400890 0.27670910537416821 -0.27670910537416821 -4.31905617479394835E-003
Bq -1.9311440597905396 1.0833027200724923 -0.29522370909624607 -5.02907746465649976E-003
Bq -1.9311440597905396 0.29522370909624607 -1.0833027200724925 -3.91175608925719339E-003
Bq -2.0938417350321337 0.57372335821022591 -0.57372335821022591 -4.54689345066774421E-003
Bq -0.76143075473707034 1.4200356906676168 -1.4200356906676168 -1.93533382905333490E-003
Bq -1.5812887430028950 1.4200356906676168 -0.60017770240179213 -4.63311455686762821E-003
Bq -1.5812887430028950 0.60017770240179213 -1.4200356906676168 -2.87784491447480627E-003
Bq -1.3713792165567344 1.2101261642214562 -1.2101261642214562 -3.76381995655000572E-003
Bq -0.43796215770944635 -0.27670910537416821 -2.0591454883048113 2.15548632272867654E-003
Bq -1.2445557724077705 -0.29522370909624607 -1.7698910074552614 -2.42678047364983324E-004
Bq -0.45647676143152421 -1.0833027200724925 -1.7698910074552614 1.99262753555972923E-003
Bq -0.73497641054550400 -0.57372335821022591 -1.9325886826968555 1.39973045988150708E-003
Bq -2.2203985406400890 -0.27670910537416821 -0.27670910537416821 -4.29226679707917468E-003
Bq -1.9311440597905396 -0.29522370909624607 -1.0833027200724923 -3.61244792851128562E-003
Bq -1.9311440597905396 -1.0833027200724925 -0.29522370909624607 -4.72955071422711398E-003
Bq -2.0938417350321337 -0.57372335821022591 -0.57372335821022591 -4.21009690404745927E-003
Bq -0.43796215770944635 -2.0591454883048113 -0.27670910537416821 -1.63413912229649233E-003
Bq -1.2445557724077705 -1.7698910074552614 -0.29522370909624607 -3.47691538674971311E-003
Bq -0.45647676143152421 -1.7698910074552614 -1.0833027200724925 -1.73553327570217652E-004
Bq -0.73497641054550400 -1.9325886826968555 -0.57372335821022591 -1.84201361470873160E-003
Bq -1.5812887430028950 -0.60017770240179213 -1.4200356906676168 -1.98901734473625347E-003
Bq -1.5812887430028950 -1.4200356906676168 -0.60017770240179213 -3.74311056420920541E-003
Bq -0.76143075473707034 -1.4200356906676168 -1.4200356906676168 1.21595355408723099E-004
Bq -1.3713792165567344 -1.2101261642214562 -1.2101261642214562 -2.13267296174814245E-003
Bq 0.11545605303889003 -0.27670910537416821 -2.0591454883048113 2.99743476054723868E-003
Bq 0.13397065676096792 -1.0833027200724923 -1.7698910074552614 3.15569579578778856E-003
Bq 0.92204966773721431 -0.29522370909624607 -1.7698910074552614 3.66085897053567951E-003
Bq 0.41247030587494771 -0.57372335821022591 -1.9325886826968555 3.57648485811450567E-003
Bq 0.11545605303889003 -2.0591454883048113 -0.27670910537416821 -9.26058798623876993E-004
Bq 0.13397065676096792 -1.7698910074552614 -1.0833027200724923 9.02488176603501472E-004
Bq 0.92204966773721431 -1.7698910074552614 -0.29522370909624607 -7.94387704991847800E-005
Bq 0.41247030587494771 -1.9325886826968555 -0.57372335821022591 7.40904916955310015E-005
Bq 1.6086379551199832 -1.0833027200724923 -0.29522370909624607 2.94096207720954701E-003
Bq 1.6086379551199832 -0.29522370909624607 -1.0833027200724925 4.40269383188262014E-003
Bq 1.7713356303615775 -0.57372335821022591 -0.57372335821022591 8.81826203740628586E-004
Bq 0.43892465006651393 -1.4200356906676168 -1.4200356906676168 2.54665831140636362E-003
Bq 1.2587826383323386 -1.4200356906676168 -0.60017770240179213 1.16047610879774655E-003
Bq 1.2587826383323386 -0.60017770240179213 -1.4200356906676168 3.30801055728335630E-003
Bq 1.0488731118861780 -1.2101261642214562 -1.2101261642214562 2.84782614800346617E-003
Bq 1.5685357892137837 0.16507737932290095 0.98965279615341895 2.91994065422462169E-005
Bq 2.1141883294658248 0.15472474785234977 0.15472474785234977 1.50510327390350972E-003
Bq 1.9524487056320114 0.16507737932290095 0.60573987973519128 2.14332765951004509E-003
Bq 1.9524487056320114 0.60573987973519139 0.16507737932290095 2.05660124688734252E-003
Bq 2.0434227873987805 0.32080332815953466 0.32080332815953466 1.75919599982741538E-003
Bq 1.5685357892137837 0.98965279615341895 0.16507737932290095 2.46549591873862001E-005
Bq 1.7568234998709809 0.33559554733535318 0.79402759039238868 1.14311661821825481E-003
Bq 1.7568234998709809 0.79402759039238868 0.33559554733535318 1.09530896432156631E-003
Bq 1.6394504249688340 0.67665451549024169 0.67665451549024169 3.49398499098076837E-004
Bq 1.5685357892137837 -0.16507737932290095 0.98965279615341895 2.91896597420729212E-005
Bq 1.5685357892137837 -0.98965279615341895 0.16507737932290095 2.46450392426649024E-005
Bq 2.1141883294658248 -0.15472474785234977 0.15472474785234977 1.50409284552132619E-003
Bq 1.9524487056320114 -0.60573987973519128 0.16507737932290095 2.02156840758214648E-003
Bq 1.9524487056320114 -0.16507737932290095 0.60573987973519139 2.10829682320350185E-003
Bq 2.0434227873987805 -0.32080332815953466 0.32080332815953466 1.72829517669650847E-003
Bq 1.7568234998709809 -0.79402759039238868 0.33559554733535318 1.03930752999812108E-003
Bq 1.7568234998709809 -0.33559554733535318 0.79402759039238868 1.08712122068730863E-003
Bq 1.6394504249688340 -0.67665451549024169 0.67665451549024169 3.07884484914576072E-004
Bq 1.5685357892137837 0.16507737932290095 -0.98965279615341895 2.91896597420763500E-005
Bq 2.1141883294658248 0.15472474785234977 -0.15472474785234977 1.50409284552135156E-003
Bq 1.9524487056320114 0.16507737932290095 -0.60573987973519128 2.10829682320336264E-003
Bq 1.9524487056320114 0.60573987973519139 -0.16507737932290095 2.02156840758224536E-003
Bq 2.0434227873987805 0.32080332815953466 -0.32080332815953466 1.72829517669642824E-003
Bq 1.5685357892137837 0.98965279615341895 -0.16507737932290095 2.46450392426642553E-005
Bq 1.7568234998709809 0.33559554733535318 -0.79402759039238868 1.08712122068734180E-003
Bq 1.7568234998709809 0.79402759039238868 -0.33559554733535318 1.03930752999812108E-003
Bq 1.6394504249688340 0.67665451549024169 -0.67665451549024169 3.07884484914570922E-004
Bq 1.5685357892137837 -0.16507737932290095 -0.98965279615341895 2.91994065422452716E-005
Bq 1.5685357892137837 -0.98965279615341895 -0.16507737932290095 2.46549591873875351E-005
Bq 2.1141883294658248 -0.15472474785234977 -0.15472474785234977 1.50510327390351579E-003
Bq 1.9524487056320114 -0.60573987973519128 -0.16507737932290095 2.05660124688729611E-003
Bq 1.9524487056320114 -0.16507737932290095 -0.60573987973519139 2.14332765951005420E-003
Bq 2.0434227873987805 -0.32080332815953466 -0.32080332815953466 1.75919599982743793E-003
Bq 1.7568234998709809 -0.79402759039238868 -0.33559554733535318 1.09530896432154939E-003
Bq 1.7568234998709809 -0.33559554733535318 -0.79402759039238868 1.14311661821825763E-003
Bq 1.6394504249688340 -0.67665451549024169 -0.67665451549024169 3.49398499098085510E-004