Geometries (angstrom) for the noncovalent interaction database ********************************************************* %mem=1500mb #METHOD scf=(xqc,maxcycle=400,tight) IOPS Ar 0 1 Ar EXTBASIS ********************************************************* %mem=1500mb #METHOD scf=(xqc,maxcycle=400,tight) IOPS C2H2-C2H2 0 1 6 0 -0.412546 1.678175 -0.000000 6 0 0.412546 2.561627 -0.000000 1 0 -1.132026 0.890809 -0.000000 1 0 1.134651 3.345770 -0.000000 6 0 0.412546 -1.678175 -0.000000 6 0 -0.412546 -2.561627 -0.000000 1 0 1.132026 -0.890809 -0.000000 1 0 -1.134651 -3.345770 -0.000000 EXTBASIS ********************************************************* %mem=1500mb #METHOD scf=(xqc,maxcycle=400,tight) IOPS C2H2-ClF 0 1 1 0 0.000000 1.671891 -2.212555 6 0 -0.000000 0.605293 -2.199559 6 0 -0.000000 -0.605293 -2.199559 1 0 -0.000000 -1.671891 -2.212555 17 0 0.000000 -0.000000 0.611880 9 0 0.000000 -0.000000 2.268651 EXTBASIS ********************************************************* %mem=1500mb #METHOD scf=(xqc,maxcycle=400,tight) IOPS C2H2 0 1 6 0 0.000004 -0.604204 0.000000 6 0 0.000004 0.604198 0.000000 1 0 0.006795 -1.670128 0.000000 1 0 -0.006839 1.670163 -0.000000 EXTBASIS ********************************************************* %mem=1500mb #METHOD scf=(xqc,maxcycle=400,tight) IOPS C2H2-C2H2 0 1 6 0 1.857768 0.472803 0.472425 6 0 1.857768 -0.472803 -0.472425 1 0 0.933772 0.874688 0.874063 1 0 2.783818 0.871709 0.871556 1 0 2.783818 -0.871709 -0.871556 1 0 0.933772 -0.874688 -0.874063 6 0 -1.857768 0.472803 -0.472425 6 0 -1.857768 -0.472803 0.472425 1 0 -2.783818 0.871709 -0.871556 1 0 -0.933772 0.874688 -0.874063 1 0 -0.933772 -0.874688 0.874063 1 0 -2.783818 -0.871709 0.871556 EXTBASIS ********************************************************* %mem=1500mb #METHOD scf=(xqc,maxcycle=400,tight) IOPS C2H4-F2 0 1 6 0 0.000000 -2.192850 -0.668395 6 0 -0.000000 -2.192860 0.668395 1 0 -0.925187 -2.192316 -1.233982 1 0 0.925187 -2.192325 -1.233983 1 0 -0.925187 -2.192320 1.233982 1 0 0.925187 -2.192311 1.233982 9 0 0.000000 0.785688 0.000000 9 0 0.000000 2.205648 0.000001 EXTBASIS ********************************************************* %mem=1500mb #METHOD scf=(xqc,maxcycle=400,tight) IOPS C2H4 0 1 6 0 -0.000000 0.000000 0.668078 6 0 0.000000 0.000000 -0.668078 1 0 -0.000000 0.924533 1.234919 1 0 -0.000000 -0.924533 1.234919 1 0 0.000000 0.924533 -1.234919 1 0 -0.000000 -0.924533 -1.234919 EXTBASIS ********************************************************* %mem=1500mb #METHOD scf=(xqc,maxcycle=400,tight) IOPS benzene 0 1 6 0 0.000000 1.395671 -0.617158 6 0 -1.208686 0.697835 -0.617158 6 0 -1.208686 -0.697835 -0.617158 6 0 -0.000000 -1.395671 -0.617158 6 0 1.208686 -0.697835 -0.617158 6 0 1.208686 0.697835 -0.617158 1 0 0.000000 2.479876 -0.616998 1 0 -2.147636 1.239938 -0.616998 1 0 -2.147636 -1.239938 -0.616998 1 0 -0.000000 -2.479876 -0.616998 1 0 2.147636 -1.239938 -0.616998 1 0 2.147636 1.239938 -0.616998 EXTBASIS ********************************************************* %mem=1500mb #METHOD scf=(xqc,maxcycle=400,tight) IOPS benzene 0 1 10 0 0.000000 0.000000 2.600194 6 0 0.000000 1.395663 -0.619351 6 0 -1.208680 0.697831 -0.619351 6 0 -1.208680 -0.697831 -0.619351 6 0 -0.000000 -1.395663 -0.619351 6 0 1.208680 -0.697831 -0.619351 6 0 1.208680 0.697831 -0.619351 1 0 0.000000 2.480037 -0.617549 1 0 -2.147775 1.240018 -0.617549 1 0 -2.147775 -1.240018 -0.617549 1 0 -0.000000 -2.480037 -0.617549 1 0 2.147775 -1.240018 -0.617549 1 0 2.147775 1.240018 -0.617549 EXTBASIS ********************************************************* %mem=1500mb #METHOD scf=(xqc,maxcycle=400,tight) IOPS CH3Cl 0 1 6 -0.000000 -0.000000 -1.126268 17 -0.000000 -0.000000 0.658206 1 -0.000000 1.030970 -1.470596 1 0.892846 -0.515485 -1.470596 1 -0.892846 -0.515485 -1.470596 EXTBASIS ********************************************************* %mem=1500mb #METHOD scf=(xqc,maxcycle=400,tight) IOPS CH3Cl-HCl 0 1 6 0 -1.495128 1.125799 -0.000002 17 0 -1.402476 -0.662544 0.000139 1 0 -0.481069 1.518361 -0.001216 1 0 -2.027181 1.435163 0.895312 1 0 -2.029240 1.434923 -0.894172 17 0 2.139608 0.037298 -0.000138 1 0 0.977002 -0.514054 0.000072 EXTBASIS ********************************************************* %mem=1500mb #METHOD scf=(xqc,maxcycle=400,tight) IOPS CH3SH 0 1 6 -0.047882 1.151506 0.000000 16 -0.047882 -0.664959 0.000000 1 1.284337 -0.821047 0.000000 1 -1.094713 1.456621 0.000000 1 0.431885 1.547369 0.893710 1 0.431885 1.547369 -0.893710 EXTBASIS ********************************************************* %mem=1500mb #METHOD scf=(xqc,maxcycle=400,tight) IOPS CH3SH-HCl 0 1 6 -1.447648 1.155649 0.018513 16 -1.414595 -0.659846 -0.083544 1 -1.466284 1.516816 -1.009880 1 -0.552971 1.535265 0.510012 1 -2.344239 1.497733 0.531863 1 -1.377361 -0.890921 1.238214 17 2.125766 0.024081 0.003156 1 0.922238 -0.444635 -0.098247 EXTBASIS ********************************************************* %mem=1500mb #METHOD scf=(xqc,maxcycle=400,tight) IOPS CH4-CH4 0 1 6 0 -0.000000 0.000000 1.807279 1 0 -0.000000 1.026643 1.442400 1 0 -0.889099 -0.513322 1.442400 1 0 -0.000000 0.000000 2.896843 1 0 0.889099 -0.513322 1.442400 6 0 -0.000000 -0.000000 -1.807279 1 0 0.889099 0.513322 -1.442400 1 0 -0.000000 -0.000000 -2.896843 1 0 -0.889099 0.513322 -1.442400 1 0 -0.000000 -1.026643 -1.442400 EXTBASIS ********************************************************* %mem=1500mb #METHOD scf=(xqc,maxcycle=400,tight) IOPS CH4 0 1 C H,1,RCH H,1,RCH,2,109.471221 H,1,RCH,2,109.471221,3,109.471221,1 H,1,RCH,2,109.471221,3,109.471221,-1 RCH=1.08947061 EXTBASIS ********************************************************* %mem=1500mb #METHOD scf=(xqc,maxcycle=400,tight) IOPS CH4-Ne 0 1 10 0.000705 -0.035049 -1.742602 6 -0.000705 0.035048 1.742577 1 -0.001157 0.057524 2.831863 1 -0.021214 1.054308 1.358368 1 -0.879607 -0.503714 1.390162 1 0.899157 -0.467924 1.390162 EXTBASIS ********************************************************* %mem=1500mb #METHOD scf=(xqc,maxcycle=400,tight) IOPS Cl2 0 1 17 0 0.000000 0.000000 1.005661 17 0 0.000000 0.000000 -1.005661 EXTBASIS ********************************************************* %mem=1500mb #METHOD scf=(xqc,maxcycle=400,tight) IOPS ClF 0 1 9 0 0.000000 0.000000 -1.073995 17 0 0.000000 0.000000 0.568585 EXTBASIS ********************************************************* %mem=1500mb #METHOD scf=(xqc,maxcycle=400,tight) IOPS F2 0 1 9 0.000000 0.000000 1.41423 9 0.000000 0.000000 0.0 EXTBASIS ********************************************************* %mem=1500mb #METHOD scf=(xqc,maxcycle=400,tight) IOPS H2O-ClF 0 1 8 0 2.239819 0.000027 -0.088231 1 0 2.600887 0.761963 0.377055 1 0 2.601087 -0.761727 0.377194 17 0 -0.315868 -0.000066 -0.016914 9 0 -1.972308 0.000074 0.026570 EXTBASIS ********************************************************* %mem=1500mb #METHOD scf=(xqc,maxcycle=400,tight) IOPS H2O 0 1 O H,1,OH H,1,OH,2,HOH Variables: OH=0.96183119 HOH=103.92150313 EXTBASIS ********************************************************* %mem=1500mb #METHOD scf=(xqc,maxcycle=400,tight) IOPS H2O-H2O 0 1 8 0 1.531750 .005922 -.120880 1 0 .575968 -.005249 .024966 1 0 1.906249 -.037561 .763218 8 0 -1.396226 -.004990 .106766 1 0 -1.789372 -.742283 -.371009 1 0 -1.777037 .777638 -.304264 EXTBASIS ********************************************************* %mem=1500mb #METHOD scf=(xqc,maxcycle=400,tight) IOPS HCL 0 1 16 0.000000 -0.000000 0.103894 1 -0.000000 0.961162 -0.831153 1 -0.000000 -0.961162 -0.831153 EXTBASIS ********************************************************* %mem=1500mb #METHOD scf=(xqc,maxcycle=400,tight) IOPS H2S-H2S 0 1 16 -2.030996 0.103233 -0.000782 1 -1.934020 -0.818462 0.969676 1 -1.940450 -0.836616 -0.954299 16 2.079838 -0.085112 0.000181 1 2.339154 1.231019 -0.002214 1 0.753848 0.134121 -0.003537 EXTBASIS ********************************************************* %mem=1500mb #METHOD scf=(xqc,maxcycle=400,tight) IOPS H2S-HCl 0 1 16 0 1.842529 0.000013 -0.101543 1 0 1.822779 -0.961810 0.834650 1 0 1.821877 0.961860 0.834622 17 0 -1.911636 -0.000011 0.003498 1 0 -0.627317 -0.000058 -0.104051 EXTBASIS ********************************************************* %mem=1500mb #METHOD scf=(xqc,maxcycle=400,tight) IOPS HCL 0 1 Cl H,1,R Variables: R=1.27907275 EXTBASIS ********************************************************* %mem=1500mb #METHOD scf=(xqc,maxcycle=400,tight) IOPS HCl-HCl 0 1 17 1.860824 -0.065411 -0.000068 1 1.753941 1.210981 0.000341 17 -1.925266 0.005571 -0.000097 1 -0.658427 -0.193703 0.002476 EXTBASIS ********************************************************* %mem=1500mb #METHOD scf=(xqc,maxcycle=400,tight) IOPS HCN-CH3SH 0 1 6 1.996443 0.057185 -0.006483 7 2.980218 0.658345 0.109450 1 1.072341 -0.485189 -0.106416 16 -1.514399 -0.799994 -0.116979 6 -1.570144 1.012974 0.011607 1 -1.554579 -1.052600 1.200492 1 -1.545560 1.392381 -1.010196 1 -0.708661 1.402553 0.553097 1 -2.493145 1.339923 0.486654 EXTBASIS ********************************************************* %mem=1500mb #METHOD scf=(xqc,maxcycle=400,tight) IOPS HCN-ClF 0 1 9 0 -0.000000 0.000000 2.425920 17 0 -0.000000 0.000000 0.769574 7 0 0.000000 0.000000 -1.839519 6 0 0.000000 0.000000 -2.995731 1 0 0.000000 0.000000 -4.065026 EXTBASIS ********************************************************* %mem=1500mb #METHOD scf=(xqc,maxcycle=400,tight) IOPS HCN 0 1 6 0 -0.000000 -0.000000 -0.501032 7 0 -0.000000 -0.000000 0.657069 1 0 -0.000000 -0.000000 -1.570053 EXTBASIS ********************************************************* %mem=1500mb #METHOD scf=(xqc,maxcycle=400,tight) IOPS HCONH2 0 1 6 0 -.160685 .388399 -.000538 8 0 -1.195705 -.246392 .000189 7 0 1.083300 -.158419 -.000291 1 0 -.139918 1.490350 .001393 1 0 1.182258 -1.160415 .001116 1 0 1.904316 .419735 .001245 EXTBASIS ********************************************************* %mem=1500mb #METHOD scf=(xqc,maxcycle=400,tight) IOPS HCONH2-HCONH2 0 1 8 -1.141087 1.445212 .000000 6 -.061754 2.030947 .000000 1 -.013687 3.130169 .000000 7 1.141087 1.435877 .000000 1 1.217686 .416527 .000000 1 1.971446 2.002095 .000000 8 1.141087 -1.445212 .000000 6 .061754 -2.030947 .000000 1 .013687 -3.130169 .000000 7 -1.141087 -1.435877 .000000 1 -1.217686 -.416527 .000000 1 -1.971446 -2.002095 .000000 EXTBASIS ********************************************************* %mem=1500mb #METHOD scf=(xqc,maxcycle=400,tight) IOPS HCOOH 0 1 6 0 -.134702 .401251 -.000249 8 0 -1.134262 -.264582 .000069 8 0 1.118680 -.091075 .000056 1 0 -.107617 1.495465 .000513 1 0 1.040484 -1.057714 -.000020 EXTBASIS ********************************************************* %mem=1500mb #METHOD scf=(xqc,maxcycle=400,tight) IOPS HCOOH-HCOOH 0 1 6 -.120234 1.914070 .000000 1 -.167295 3.007018 .000000 8 -1.121857 1.220982 .000000 8 1.121857 1.480489 .000000 1 1.127582 .489024 .000000 8 1.121857 -1.220982 .000000 6 .120234 -1.914070 .000000 8 -1.121857 -1.480489 .000000 1 -1.127582 -.489024 .000000 1 .167295 -3.007018 .000000 EXTBASIS ********************************************************* %mem=1500mb #METHOD scf=(xqc,maxcycle=400,tight) IOPS HeAr 0 1 He Ar, 1, MRe MRe=3.480 EXTBASIS ********************************************************* %mem=1500mb #METHOD scf=(xqc,maxcycle=400,tight) IOPS He 0 1 He EXTBASIS ********************************************************* %mem=1500mb #METHOD scf=(xqc,maxcycle=400,tight) IOPS HeNe 0 1 He Ne, 1, MRe MRe=3.031 EXTBASIS ********************************************************* %mem=1500mb #METHOD scf=(xqc,maxcycle=400,tight) IOPS HF 0 1 F H,1,B1 Variables: B1=0.92073754 EXTBASIS ********************************************************* %mem=1500mb #METHOD scf=(xqc,maxcycle=400,tight) IOPS HF-HF 0 1 9 0 1.323736 -.090226 -.000007 1 0 1.740437 .733390 .000013 9 0 -1.457195 .019257 -.000011 1 0 -.539310 -.094664 .000145 EXTBASIS ********************************************************* %mem=1500mb #METHOD scf=(xqc,maxcycle=400,tight) IOPS NeNe 0 1 Ne Ne, 1, MRe MRe=3.091 EXTBASIS ********************************************************* %mem=1500mb #METHOD scf=(xqc,maxcycle=400,tight) IOPS NeAr 0 1 Ne Ar, 1, MRe MRe=3.489 EXTBASIS ********************************************************* %mem=1500mb #METHOD scf=(xqc,maxcycle=400,tight) IOPS Ne 0 1 Ne EXTBASIS ********************************************************* %mem=1500mb #METHOD scf=(xqc,maxcycle=400,tight) IOPS NH3-Cl2 0 1 7 0 0.000000 0.000000 -2.838451 1 0 0.000000 0.942687 -3.215383 1 0 0.816391 -0.471343 -3.215383 1 0 -0.816391 -0.471343 -3.215383 17 0 0.000000 0.000000 -0.150044 17 0 0.000000 0.000000 1.886239 EXTBASIS ********************************************************* %mem=1500mb #METHOD scf=(xqc,maxcycle=400,tight) IOPS NH3-ClF 0 1 7 0 0.000000 0.000000 -2.057899 1 0 0.000000 0.949605 -2.414488 1 0 0.822382 -0.474803 -2.414488 1 0 -0.822382 -0.474803 -2.414488 17 0 0.000000 0.000000 0.243855 9 0 0.000000 0.000000 1.944803 EXTBASIS ********************************************************* %mem=1500mb #METHOD scf=(xqc,maxcycle=400,tight) IOPS NH3-F2 0 1 7 0 0.000000 0.000000 -2.149985 1 0 0.000000 0.939652 -2.534401 1 0 0.813762 -0.469826 -2.534401 1 0 -0.813762 -0.469826 -2.534401 9 0 0.000000 0.000000 0.545771 9 0 0.000000 0.000000 1.971240 EXTBASIS ********************************************************* %mem=1500mb #METHOD scf=(xqc,maxcycle=400,tight) IOPS NH3 0 1 7 0 0.000000 0.000000 0.115013 1 0 0.000000 0.939752 -0.268364 1 0 0.813850 -0.469876 -0.268364 1 0 -0.813850 -0.469876 -0.268364 EXTBASIS ********************************************************* %mem=1500mb #METHOD scf=(xqc,maxcycle=400,tight) IOPS NH3-H2O 0 1 7 0 -1.395591 -0.021564 0.000037 1 0 -1.629811 0.961096 -0.106224 1 0 -1.862767 -0.512544 -0.755974 1 0 -1.833547 -0.330770 0.862307 8 0 1.568501 0.105892 0.000005 1 0 0.606736 -0.033962 -0.000628 1 0 1.940519 -0.780005 0.000222 EXTBASIS ********************************************************* %mem=1500mb #METHOD scf=(xqc,maxcycle=400,tight) IOPS NH3-NH3 0 1 7 0 1.575225 0.000085 -0.042607 1 0 2.131108 0.813949 -0.286614 1 0 1.496450 -0.002936 0.970257 1 0 2.131721 -0.811892 -0.291453 7 0 -1.688245 0.000083 0.104848 1 0 -2.126403 -0.812680 -0.317310 1 0 -2.127442 0.811842 -0.318158 1 0 -0.714297 0.000543 -0.192407 EXTBASIS ********************************************************* %mem=1500mb #METHOD scf=(xqc,maxcycle=400,tight) IOPS parallel displaced benzene dimer 0 1 C -0.800000000000 1.800000000000 1.391500000000 H -0.800000000000 1.800000000000 2.471500000000 C 0.405074349366 1.800000000000 0.695750000000 H 1.340381785453 1.800000000000 1.235750000000 C -2.005074349366 1.800000000000 0.695750000000 H -2.940381785453 1.800000000000 1.235750000000 C 0.405074349366 1.800000000000 -0.695750000000 H 1.340381785453 1.800000000000 -1.235750000000 C -2.005074349366 1.800000000000 -0.695750000000 H -2.940381785453 1.800000000000 -1.235750000000 C -0.800000000000 1.800000000000 -1.391500000000 H -0.800000000000 1.800000000000 -2.471500000000 C 0.800000000000 -1.800000000000 -1.391500000000 C 2.005074349366 -1.800000000000 -0.695750000000 H 2.940381785453 -1.800000000000 -1.235750000000 H 0.800000000000 -1.800000000000 -2.471500000000 C 2.005074349366 -1.800000000000 0.695750000000 H 2.940381785453 -1.800000000000 1.235750000000 C 0.800000000000 -1.800000000000 1.391500000000 H 0.800000000000 -1.800000000000 2.471500000000 C -0.405074349366 -1.800000000000 0.695750000000 H -1.340381785453 -1.800000000000 1.235750000000 C -0.405074349366 -1.800000000000 -0.695750000000 H -1.340381785453 -1.800000000000 -1.235750000000 EXTBASIS ********************************************************* %mem=1500mb #METHOD scf=(xqc,maxcycle=400,tight) IOPS T-shaped benzene dimer 0 1 C 1.391500000000 -0.000000000000 2.495750000000 H 2.471500000000 -0.000000000000 2.495750000000 C 0.695750000000 1.205074349366 2.495750000000 H 1.235750000000 2.140381785453 2.495750000000 C 0.695750000000 -1.205074349366 2.495750000000 H 1.235750000000 -2.140381785453 2.495750000000 C -0.695750000000 1.205074349366 2.495750000000 H -1.235750000000 2.140381785453 2.495750000000 C -0.695750000000 -1.205074349366 2.495750000000 H -1.235750000000 -2.140381785453 2.495750000000 C -1.391500000000 -0.000000000000 2.495750000000 H -2.471500000000 -0.000000000000 2.495750000000 C 0.000000000000 0.000000000000 -1.104250000000 C -0.000000000000 -1.205074349366 -1.800000000000 H -0.000000000000 -2.140381785453 -1.260000000000 H 0.000000000000 0.000000000000 -0.024250000000 C -0.000000000000 -1.205074349366 -3.191500000000 H -0.000000000000 -2.140381785453 -3.731500000000 C -0.000000000000 0.000000000000 -3.887250000000 H -0.000000000000 0.000000000000 -4.967250000000 C -0.000000000000 1.205074349366 -3.191500000000 H 0.000000000000 2.140381785453 -3.731500000000 C 0.000000000000 1.205074349366 -1.800000000000 H 0.000000000000 2.140381785453 -1.260000000000 EXTBASIS ********************************************************* %mem=1500mb #METHOD scf=(xqc,maxcycle=400,tight) IOPS sandwich benzene dimer 0 1 C 0.000000000000 1.950000000000 1.391500000000 H 0.000000000000 1.950000000000 2.471500000000 C 1.205074349366 1.950000000000 0.695750000000 H 2.140381785453 1.950000000000 1.235750000000 C 1.205074349366 1.950000000000 -0.695750000000 H 2.140381785453 1.950000000000 -1.235750000000 C -0.000000000000 1.950000000000 -1.391500000000 H -0.000000000000 1.950000000000 -2.471500000000 C -1.205074349366 1.950000000000 -0.695750000000 H -2.140381785453 1.950000000000 -1.235750000000 C -1.205074349366 1.950000000000 0.695750000000 H -2.140381785453 1.950000000000 1.235750000000 C -1.205074349366 -1.950000000000 -0.695750000000 H -2.140381785453 -1.950000000000 -1.235750000000 C -0.000000000000 -1.950000000000 -1.391500000000 H -0.000000000000 -1.950000000000 -2.471500000000 C 1.205074349366 -1.950000000000 -0.695750000000 H 2.140381785453 -1.950000000000 -1.235750000000 C 1.205074349366 -1.950000000000 0.695750000000 H 2.140381785453 -1.950000000000 1.235750000000 C -0.000000000000 -1.950000000000 1.391500000000 H -0.000000000000 -1.950000000000 2.471500000000 C -1.205074349366 -1.950000000000 0.695750000000 H -2.140381785453 -1.950000000000 1.235750000000 EXTBASIS *********************************************************