water

1. 4357 Water Electrostatic Potential from QM (MP2/aug-cc-pVTZ) 1 -0.969873 -0.017859 -1.654667 16.2727 2 1.116680 -0.050970 -1.565330 13.5468 3 -1.258848 -0.142746 -1.456141 10.6775 4 1.388829 -0.088786 -1.346952 7.5301 5 -1.515896 -0.001897 -1.217910 4.2117 6 -1.481825 -0.358535 -1.207984 5.7075 7 1.598402 -0.266396 -1.088868 2.1286 8 1.625237 0.091147 -1.078942 1.1484 9 1.573062 0.445897 -1.069016 3.2631 10 -1.642300 0.494570 -0.949900 1.1100 11 -1.715313 0.143304 -0.939974 -1.6245 12 -1.713853 -0.215479 -0.930048 -1.5423 13 -1.638233 -0.566221 -0.920121 1.3385 14 1.679046 -0.646641 -0.801006 -0.1410 15 1.778865 -0.301845 -0.791080 -3.7784 16 1.808391 0.055904 -0.781153 -4.8344 17 1.766644 0.412443 -0.771227 -3.3560 18 -1.740485 0.688827 -0.642185 -2.7625 19 -1.843849 0.344920 -0.632259 -6.3566 20 -1.879727 -0.012396 -0.622333 -7.5995 21 -1.846943 -0.370018 -0.612406 -6.5306 22 -1.746826 -0.714909 -0.602480 -3.1590 23 1.700176 -0.910579 -0.483365 -2.3142 24 1.842380 -0.580699 -0.473438 -7.0604 25 1.920995 -0.230175 -0.463512 -9.6449 26 1.933398 0.128849 -0.453586 -10.0934 27 1.879260 0.483991 -0.443659 -8.4291 28 1.760533 0.823057 -0.433733 -4.6753 29 -1.731433 0.946623 -0.314618 -4.7795 30 -1.876361 0.617816 -0.304691 -9.3292 31 -1.959282 0.268178 -0.294765 -11.9160 32 -1.977513 -0.090701 -0.284839 -12.5349 33 -1.930516 -0.446963 -0.274912 -11.2025 34 -1.819901 -0.788868 -0.264986 -7.9560 35 1.689860 -1.074979 -0.145871 -5.3633 36 1.855925 -0.756222 -0.135944 -10.2575 37 1.962336 -0.412909 -0.126018 -13.3894 38 2.005701 -0.056104 -0.116092 -14.7050 39 1.984662 0.302716 -0.106166 -14.1993 40 1.899925 0.652026 -0.096239 -11.9047 41 1.754242 0.980626 -0.086313 -7.9045 42 -1.586426 1.246900 0.022876 -4.7417 43 -1.782888 0.945828 0.032803 -10.1117 44 -1.922774 0.614654 0.042729 -13.9687 45 -2.001648 0.263902 0.052655 -16.1772 46 -2.017013 -0.095285 0.062581 -16.6850 47 -1.968388 -0.451501 0.072508 -15.4974 48 -1.857323 -0.793439 0.082434 -12.6766 49 -1.687345 -1.110249 0.092360 -8.3631 50 1.439340 -1.415329 0.191623 -3.7326 51 1.667311 -1.137257 0.201549 -9.3843 52 1.842278 -0.823117 0.211476 -13.8485 53 1.958662 -0.482888 0.221402 -16.8764 54 2.012745 -0.127391 0.231328 -18.3420 55 2.002786 0.232064 0.241255 -18.2025 56 1.929082 0.584026 0.251181 -16.4851 57 1.793960 0.917274 0.261107 -13.2942 58 1.601707 1.221173 0.271033 -8.8362 59 1.358437 1.486010 0.280960 -3.4678 60 -1.281058 1.542772 0.360370 -3.3111 61 -1.535161 1.288259 0.370296 -8.8812 62 -1.739643 0.992395 0.380223 -13.6321 63 -1.887870 0.664706 0.390149 -17.1970 64 -1.975009 0.315763 0.400075 -19.3630 65 -1.998197 -0.043151 0.410002 -20.0265 66 -1.956634 -0.400408 0.419928 -19.1723 67 -1.851619 -0.744406 0.429854 -16.8708 68 -1.686517 -1.063949 0.439780 -13.2907 69 -1.466657 -1.348607 0.449707 -8.7277 70 -1.199165 -1.589065 0.459633 -3.6458 71 1.155680 -1.604714 0.529117 -4.2439 72 1.425865 -1.367237 0.539043 -9.4297 73 1.648470 -1.084666 0.548970 -14.1006 74 1.816036 -0.766353 0.558896 -17.8103 75 1.922914 -0.422868 0.568822 -20.2754 76 1.965462 -0.065660 0.578748 -21.3398 77 1.942177 0.293323 0.588675 -20.9529 78 1.853761 0.642029 0.598601 -19.1631 79 1.703107 0.968710 0.608527 -16.1246 80 1.495220 1.262314 0.618454 -12.1165 81 1.237058 1.512864 0.628380 -7.5693 82 0.937310 1.711804 0.638306 -3.0805 83 -0.799496 1.765060 0.687938 -2.3762 84 -1.110552 1.584259 0.697864 -6.8479 85 -1.382722 1.348946 0.707790 -11.5466 86 -1.606494 1.067206 0.717717 -15.8486 87 -1.773997 0.748777 0.727643 -19.2926 88 -1.879285 0.404724 0.737569 -21.5724 89 -1.918563 0.047067 0.747495 -22.5151 90 -1.890336 -0.311636 0.757422 -22.0664 91 -1.795483 -0.658724 0.767348 -20.2857 92 -1.637246 -0.981884 0.777274 -17.3526 93 -1.421136 -1.269583 0.787201 -13.5808 94 -1.154756 -1.511491 0.797127 -9.4330 95 -0.847552 -1.698860 0.807053 -5.5134 96 -0.510490 -1.824849 0.816979 -2.5038 97 -0.155674 -1.884794 0.826906 -1.0128 98 0.204077 -1.876392 0.836832 -1.3759 99 0.555688 -1.799811 0.846758 -3.5206 100 0.886301 -1.657708 0.856685 -6.9996 101 1.183749 -1.455158 0.866611 -11.1637 102 1.437008 -1.199491 0.876537 -15.3515 103 1.636615 -0.900048 0.886463 -19.0079 104 1.775039 -0.567856 0.896390 -21.7244 105 1.846979 -0.215236 0.906316 -23.2393 106 1.849587 0.144643 0.916242 -23.4273 107 1.782604 0.498249 0.926169 -22.2935 108 1.648402 0.832191 0.936095 -19.9754 109 1.451920 1.133731 0.946021 -16.7498 110 1.200509 1.391273 0.955947 -13.0396 111 0.903684 1.594825 0.965874 -9.4025 112 0.572777 1.736402 0.975800 -6.4744 113 0.220530 1.810355 0.985726 -4.8424 114 -0.139387 1.813629 0.995653 -4.8690 115 -0.492896 1.745908 1.005579 -6.5577 116 -0.826059 1.609668 1.015505 -9.5526 117 -1.125630 1.410117 1.025432 -13.2720 118 -1.379588 1.155023 1.035358 -17.0827 119 -1.577638 0.854444 1.045284 -20.4262 120 -1.711644 0.520351 1.055210 -22.8785 121 -1.775994 0.166177 1.065137 -24.1655 122 -1.767860 -0.193710 1.075063 -24.1632 123 -1.687357 -0.544578 1.084989 -22.8969 124 -1.537582 -0.871932 1.094916 -20.5432 125 -1.324535 -1.162120 1.104842 -17.4324 126 -1.056909 -1.402909 1.114768 -14.0418 127 -0.745774 -1.584023 1.124694 -10.9587 128 -0.404144 -1.697608 1.134621 -8.7890 129 -0.046463 -1.738606 1.144547 -8.0074 130 0.311997 -1.705014 1.154473 -8.8013 131 0.655771 -1.598026 1.164400 -11.0002 132 0.969872 -1.422035 1.174326 -14.1404 133 1.240450 -1.184496 1.184252 -17.6182 134 1.455426 -0.895657 1.194178 -20.8414 135 1.605051 -0.568152 1.204105 -23.3250 136 1.682392 -0.216482 1.214031 -24.7351 137 1.683691 0.143597 1.223957 -24.9043 138 1.608595 0.495768 1.233884 -23.8368 139 1.460243 0.823886 1.243810 -21.7100 140 1.245184 1.112721 1.253736 -18.8720 141 0.973150 1.348684 1.263662 -15.8223 142 0.656657 1.520497 1.273589 -13.1558 143 0.310480 1.619770 1.283515 -11.4510 144 -0.049004 1.641462 1.293441 -11.1125 145 -0.404569 1.584195 1.303368 -12.2327 146 -0.738950 1.450398 1.313294 -14.5557 147 -1.035689 1.246277 1.323220 -17.5700 148 -1.279958 0.981592 1.333147 -20.6665 149 -1.459341 0.669254 1.343073 -23.2807 150 -1.564505 0.324755 1.352999 -24.9815 151 -1.589753 -0.034563 1.362925 -25.5155 152 -1.533399 -0.390342 1.372852 -24.8255 153 -1.397956 -0.724134 1.382778 -23.0566 154 -1.190112 -1.018362 1.392704 -20.5502 155 -0.920481 -1.257267 1.402631 -17.8146 156 -0.603142 -1.427799 1.412557 -15.4542 157 -0.254973 -1.520382 1.422483 -14.0400 158 0.105191 -1.529541 1.432409 -13.9427 159 0.457540 -1.454307 1.442336 -15.1997 160 0.782367 -1.298402 1.452262 -17.4985 161 1.061177 -1.070161 1.462188 -20.2885 162 1.277775 -0.782198 1.472115 -22.9493 163 1.419269 -0.450797 1.482041 -24.9374 164 1.476925 -0.095083 1.491967 -25.8802 165 1.446806 0.264027 1.501893 -25.6242 166 1.330161 0.605012 1.511820 -24.2552 167 1.133519 0.907038 1.521746 -22.0933 168 0.868456 1.151253 1.531672 -19.6554 169 0.551051 1.322030 1.541599 -17.5661 170 0.201022 1.408060 1.551525 -16.4042 171 -0.159410 1.403231 1.561451 -16.5164 172 -0.506866 1.307205 1.571377 -17.8831 173 -0.818311 1.125654 1.581304 -20.1220 174 -1.072607 0.870103 1.591230 -22.6281 175 -1.252013 0.557373 1.601156 -24.7653 176 -1.343546 0.208630 1.611083 -26.0283 177 -1.340076 -0.151930 1.621009 -26.1452 178 -1.241073 -0.498670 1.630935 -25.1277 179 -1.052920 -0.806314 1.640861 -23.2751 180 -0.788741 -1.051818 1.650788 -21.1271 181 -0.467713 -1.216197 1.660714 -19.3447 182 -0.113871 -1.286150 1.670640 -18.5152 183 0.245528 -1.255359 1.680567 -18.9334 184 0.582015 -1.125314 1.690493 -20.4716 185 0.868144 -0.905575 1.700419 -22.6270 186 1.079803 -0.613382 1.710346 -24.7185 187 1.198404 -0.272601 1.720272 -26.1195 188 1.212774 0.087974 1.730198 -26.4395 189 1.120524 0.436879 1.740124 -25.6275 190 0.928758 0.742650 1.750051 -23.9939 191 0.653957 0.976701 1.759977 -22.1410 192 0.320986 1.116181 1.769903 -20.7846 193 -0.038782 1.146507 1.779830 -20.4828 194 -0.390157 1.063322 1.789756 -21.3785 195 -0.697432 0.873591 1.799682 -23.1175 196 -0.928060 0.595631 1.809608 -25.0080 197 -1.056333 0.257944 1.819535 -26.3232 198 -1.066692 -0.103191 1.829461 -26.5874 199 -0.956228 -0.447233 1.839387 -25.7544 200 -0.735988 -0.733772 1.849314 -24.2403 201 -0.430755 -0.927396 1.859240 -22.7846 202 -0.077105 -1.002490 1.869166 -22.1334 203 0.280278 -0.947362 1.879092 -22.6480 204 0.593814 -0.767045 1.889019 -24.0768 205 0.819324 -0.484156 1.898945 -25.6828 206 0.922691 -0.137364 1.908871 -26.6514 207 0.885972 0.222739 1.918798 -26.5266 208 0.711921 0.540243 1.928724 -25.4633 209 0.425861 0.762414 1.938650 -24.1794 210 0.074036 0.849053 1.948576 -23.5626 211 -0.282050 0.781258 1.958503 -24.0740 212 -0.575214 0.567795 1.968429 -25.3718 213 -0.745175 0.247237 1.978355 -26.5339 214 -0.752311 -0.115725 1.988282 -26.7512 215 -0.589871 -0.440648 1.998208 -25.9665 216 -0.291248 -0.647960 2.008134 -24.9789 217 0.071202 -0.679682 2.018061 -24.8015 218 0.398515 -0.519989 2.027987 -25.6557 219 0.589369 -0.209317 2.037913 -26.6536 220 0.573389 0.155449 2.047839 -26.7450 221 0.345657 0.441625 2.057766 -26.0068 222 -0.011199 0.525130 2.067692 -25.6601 223 -0.335693 0.352670 2.077618 -26.3258 224 -0.445025 0.000478 2.087545 -26.8691 225 -0.247025 -0.312747 2.097471 -26.4502 226 0.126020 -0.321775 2.107397 -26.4294 227 0.281673 0.021689 2.117323 -26.8776 228 -0.060263 0.190715 2.127250 -26.7259 229 0.000000 0.000000 2.137176 -26.8848 230 0.000000 0.756950 -2.168706 21.7747 231 -0.045521 0.952056 -2.156859 22.0442 232 -0.282210 0.775759 -2.145013 21.4980 233 -0.193665 0.470477 -2.133166 21.4425 234 0.121708 0.377402 -2.121319 21.5995 235 0.400594 0.563534 -2.109473 20.9385 236 0.465909 0.896769 -2.097626 21.1723 237 0.292519 1.192274 -2.085779 22.1577 238 -0.029469 1.315859 -2.073932 22.6322 239 -0.363901 1.224621 -2.062086 22.0537 240 -0.589624 0.959674 -2.050239 20.7970 241 -0.636831 0.613665 -2.038392 19.9235 242 -0.497378 0.292460 -2.026546 20.5567 243 -0.215371 0.083510 -2.014699 22.3675 244 0.133184 0.036771 -2.002852 22.8567 245 0.463613 0.158897 -1.991006 21.0361 246 0.702740 0.418293 -1.979159 19.2636 247 0.802608 0.757147 -1.967312 19.1419 248 0.746629 1.106365 -1.955466 20.2941 249 0.548780 1.399968 -1.943619 21.7506 250 0.247483 1.586522 -1.931772 22.7709 251 -0.103686 1.636274 -1.919926 22.9746 252 -0.446350 1.543701 -1.908079 22.2728 253 -0.726945 1.325914 -1.896232 20.8194 254 -0.904299 1.017900 -1.884385 19.0295 255 -0.954436 0.665817 -1.872539 17.6371 256 -0.872397 0.319574 -1.860692 17.6778 257 -0.671298 0.025804 -1.848845 20.0995 258 0.895849 0.171577 -1.789612 17.3010 259 1.051874 0.492519 -1.777765 16.0173 260 1.095059 0.846867 -1.765919 16.7381 261 1.022109 1.196412 -1.754072 18.4613 262 0.841932 1.504814 -1.742225 20.3656 263 0.574016 1.741170 -1.730378 21.9246 264 0.245904 1.882768 -1.718532 22.8457 265 -0.109916 1.916832 -1.706685 22.9922 266 -0.459353 1.841198 -1.694838 22.3314 267 -0.769952 1.663969 -1.682992 20.9169 268 -1.013762 1.402261 -1.671145 18.9052 269 -1.169604 1.080240 -1.659298 16.6066 270 -1.224599 0.726675 -1.647452 14.5714 271 -1.174888 0.372263 -1.635605 13.6983 272 -1.025557 0.046959 -1.623758 15.2916 273 1.267056 0.356478 -1.528985 11.8176 274 1.337306 0.707922 -1.517138 12.5443 275 1.311612 1.065438 -1.505291 14.5629 276 1.192417 1.403520 -1.493445 16.9776 277 0.988682 1.698522 -1.481598 19.2363 278 0.715058 1.930236 -1.469751 21.0240 279 0.390710 2.083160 -1.457905 22.1726 280 0.037884 2.147399 -1.446058 22.5990 281 -0.319663 2.119160 -1.434211 22.2713 282 -0.658273 2.000820 -1.422365 21.1927 283 -0.955923 1.800598 -1.410518 19.4046 284 -1.193596 1.531865 -1.398671 17.0052 285 -1.356412 1.212148 -1.386824 14.1932 286 -1.434452 0.861920 -1.374978 11.3434 287 -1.423250 0.503250 -1.363131 9.1342 288 1.521767 0.665725 -1.220971 7.5772 289 1.506706 1.024565 -1.209124 10.2718 290 1.408315 1.370002 -1.197277 13.3041 291 1.232288 1.683110 -1.185431 16.1468 292 0.988489 1.946923 -1.173584 18.5149 293 0.690345 2.147321 -1.161737 20.2606 294 0.354067 2.273731 -1.149891 21.3108 295 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6.5668 1944 1.296350 -2.770151 -0.305923 5.6907 1945 1.582945 -2.552778 -0.297576 4.5596 1946 1.833715 -2.294895 -0.289228 3.1779 1947 2.042980 -2.002323 -0.280880 1.5556 1948 2.205994 -1.681669 -0.272532 -0.2872 1949 -2.181558 -1.668023 -0.055489 -1.6759 1950 -2.016742 -1.987817 -0.047141 0.2202 1951 -1.805258 -2.278863 -0.038793 1.8786 1952 -1.551987 -2.534381 -0.030445 3.2777 1953 -1.262796 -2.748403 -0.022097 4.4067 1954 -0.944397 -2.915915 -0.013749 5.2601 1955 -0.604196 -3.032976 -0.005402 5.8355 1956 -0.250126 -3.096818 0.002946 6.1317 1957 0.109540 -3.105907 0.011294 6.1473 1958 0.466382 -3.059992 0.019642 5.8806 1959 0.812025 -2.960109 0.027990 5.3293 1960 1.138340 -2.808563 0.036337 4.4904 1961 1.437632 -2.608880 0.044685 3.3611 1962 1.702826 -2.365729 0.053033 1.9397 1963 1.927636 -2.084816 0.061381 0.2280 1964 2.106713 -1.772750 0.069729 -1.7653 1965 -1.850194 -2.081093 0.295120 -1.0197 1966 -1.616120 -2.354418 0.303468 0.6872 1967 -1.341809 -2.587342 0.311816 2.0758 1968 -1.034112 -2.773952 0.320164 3.1431 1969 -0.700745 -2.909484 0.328511 3.8891 1970 -0.350103 -2.990443 0.336859 4.3145 1971 0.008947 -3.014707 0.345207 4.4192 1972 0.367291 -2.981581 0.353555 4.2016 1973 0.715795 -2.891833 0.361903 3.6584 1974 1.045538 -2.747679 0.370251 2.7846 1975 1.348045 -2.552737 0.378598 1.5738 1976 1.615503 -2.311945 0.386946 0.0199 1977 1.840970 -2.031443 0.395294 -1.8819 1978 -1.644493 -2.124016 0.620685 -2.4150 1979 -1.388870 -2.377447 0.629033 -0.6882 1980 -1.094268 -2.584284 0.637381 0.6519 1981 -0.769023 -2.738525 0.645729 1.6085 1982 -0.422402 -2.835636 0.654077 2.1848 1983 -0.064345 -2.872701 0.662424 2.3825 1984 0.294816 -2.848522 0.670772 2.2003 1985 0.644649 -2.763669 0.679120 1.6342 1986 0.974929 -2.620488 0.687468 0.6766 1987 1.275935 -2.423047 0.695816 -0.6827 1988 1.538744 -2.177036 0.704164 -2.4552 1989 -0.871450 -2.495348 0.937903 -1.2428 1990 -0.533814 -2.620533 0.946251 -0.3933 1991 -0.178838 -2.681066 0.954598 -0.0075 1992 0.181210 -2.674640 0.962946 -0.0849 1993 0.533765 -2.601264 0.971294 -0.6303 1994 0.866404 -2.463301 0.979642 -1.6536 1995 -2.171985 0.020439 -2.052378 5.2349 1996 2.280184 -0.203139 -1.928403 4.4719 1997 2.289718 0.156050 -1.921878 4.3992 1998 -2.404440 0.031413 -1.791379 3.5144 1999 -2.387439 -0.327594 -1.784854 3.6509 2000 2.499385 -0.199142 -1.654354 2.7246 2001 2.506785 0.160267 -1.647829 2.6624 2002 -2.582817 0.321926 -1.510805 1.9643 2003 -2.606612 -0.036836 -1.504280 1.7690 2004 -2.580796 -0.395460 -1.497755 1.9687 2005 2.664674 -0.374440 -1.360730 1.1543 2006 2.694379 -0.016065 -1.354206 0.9118 2007 2.676078 0.343076 -1.347681 1.0476 2008 2.610159 0.696592 -1.341156 1.5553 2009 -2.682332 0.683271 -1.210656 0.7916 2010 -2.751353 0.330305 -1.204131 0.2463 2011 -2.774063 -0.028630 -1.197606 0.0591 2012 -2.750130 -0.387488 -1.191081 0.2340 2013 -2.680006 -0.740242 -1.184556 0.7638 2014 2.702456 -0.865936 -1.054057 0.3376 2015 2.792891 -0.517798 -1.047532 -0.3611 2016 2.838589 -0.161019 -1.041007 -0.7226 2017 2.838857 0.198677 -1.034482 -0.7376 2018 2.793735 0.555533 -1.027957 -0.4076 2019 2.703982 0.903854 -1.021432 0.2557 2020 -2.756324 0.900720 -0.890932 -0.4373 2021 -2.848829 0.553088 -0.884407 -1.1390 2022 -2.897598 0.196678 -0.877882 -1.5182 2023 -2.901917 -0.163028 -0.871357 -1.5655 2024 -2.861752 -0.520512 -0.864833 -1.2813 2025 -2.777752 -0.870303 -0.858308 -0.6758 2026 2.738447 -1.100822 -0.727808 -0.7381 2027 2.853805 -0.760057 -0.721283 -1.5863 2028 2.926857 -0.407788 -0.714758 -2.1346 2029 2.956548 -0.049251 -0.708233 -2.3682 2030 2.942462 0.310239 -0.701708 -2.2823 2031 2.884834 0.665360 -0.695183 -1.8811 2032 2.784543 1.010867 -0.688658 -1.1783 2033 -2.785022 1.101125 -0.558159 -1.5687 2034 -2.898365 0.759652 -0.551634 -2.3832 2035 -2.969947 0.407052 -0.545109 -2.9091 2036 -2.998756 0.048413 -0.538584 -3.1327 2037 -2.984395 -0.311096 -0.532059 -3.0492 2038 -2.927092 -0.666300 -0.525534 -2.6627 2039 -2.827691 -1.012094 -0.519009 -1.9866 2040 -2.687638 -1.343515 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