SCIENCE CHINA Chemistry - Springer10.1007/s11426-014-5182...SCIENCE CHINA Chemistry ... 1 Naphthalene crystal structure, molecular atomic coordinates and crystal vectors Naphthalene

SCIENCE CHINA Chemistry

© Science China Press and Springer-Verlag Berlin Heidelberg 2014 chem.scichina.com link.springer.com

*Corresponding author (email: [email protected])

• SUPPORTING INFORMATION • doi: 10.1007/s11426-014-5182-z

Effective polarization energy of the naphthalene molecular crystal: a study on the polarizable force field

XU Tao & YIN ShiWei*

Key Laboratory for Macromolecular Science of Shaanxi Province, School of Chemistry and Chemical Engineering, Shaanxi Normal University, Xi’an 710062, China

Received March 24, 2014; accepted May 7, 2014; published online August 27, 2014

1 Naphthalene crystal structure, molecular atomic coordinates and crystal vectors

Naphthalene crystal structure: Vector A 8.108 0.0 0.0 Vector B 0.0 5.9397 0.0 Vector C 4.88277 0.0 7.13671 Parameter: At 92 K, a = 8.1080(53), b = 5.9397(16), c = 8.6472(46), β = 124.379(43), V = 343.698. m1 C 0.937354675 0.112260330 2.346550757 C 0.172496329 0.972922860 1.593627689 C 0.207222535 0.626638350 0.264771998 C 0.993453205 1.497398370 0.539535393 C 1.351311467 1.132106820 1.816293089 C 0.937354675 0.112260330 2.346550757 C 0.172496329 0.972922860 1.593627689 C 0.207222535 0.626638350 0.264771998 C 0.993453205 1.497398370 0.539535393 C 1.351311467 1.132106820 1.816293089 H 1.186612041 0.339750840 3.190823734 H 0.126776045 1.821705990 1.945467568 H 1.268383612 2.306385510 0.180558802 H 1.867830551 1.732016520 2.347264429 H 1.186612041 0.339750840 3.190823734 H 0.126776045 1.821705990 1.945467568 H 1.268383612 2.306385510 0.180558802 H 1.867830551 1.732016520 2.347264429

2 Xu T, et al. Sci China Chem October (2014) Vol.57 No.10

m2 C 4.991354675 3.082110330 2.346550757 C 4.226496329 3.942772860 1.593627689 C 3.846777465 3.596488350 0.264771998 C 3.060546795 4.467248370 0.539535393 C 5.405311467 1.837743180 1.816293089 C 3.116645325 2.857589670 2.346550757 C 3.881503671 1.996927140 1.593627689 C 4.261222535 2.343211650 0.264771998 C 5.047453205 1.472451630 0.539535393 C 2.702688533 4.101956820 1.816293089 H 5.240612041 3.309600840 3.190823734 H 3.927223955 4.791555990 1.945467568 H 2.785616388 5.276235510 0.180558802 H 5.921830551 1.237833480 2.347264429 H 2.867387959 2.630099160 3.190823734 H 4.180776045 1.148144010 1.945467568 H 5.322383612 0.663464490 0.180558802 H 2.186169449 4.701866520 2.347264429

2 Polarization energy extrapolations

Table S1 Effective polarization energy (eV)

Radii (Å)

permele,+E ind

ele,+E ele,+Peff permele,E ind

ele,E ele,P eff perm

ele,+E indele,+E ele,+Peff perm

ele,E indele,E ele,P

eff

B3LYP/6-311+g(d,p)/SW0, H = 0.325 Å B3LYP/6-311g(d,p)/SW0, H = 0.325 Å 10 7.4358 1.8580 5.5778 7.1218 1.8943 5.2275 0.3812 0.7641 1.1453 0.0831 0.8299 0.746820 12.1937 1.8262 10.3675 11.2587 1.7463 9.5124 0.3855 1.0017 1.3872 0.1136 1.0821 0.968530 13.2033 2.3731 10.8302 12.1535 2.4458 9.7077 0.3881 1.0719 1.4600 0.1186 1.1429 1.024340 13.5137 2.0872 11.4265 12.4384 2.0418 10.3966 0.3950 1.1066 1.5016 0.1261 1.1798 1.053750 12.1902 2.2440 9.9462 10.9399 2.2376 8.7023 0.4129 1.1262 1.5391 0.1434 1.1988 1.0554∞ a) 0.406 1.220 1.626 0.147 1.297 1.150

B3LYP/6-311+g(d,p)/SW0, H = 0.65 Å B3LYP/6-311g(d,p)/SW0, H = 0.65 Å 10 7.6518 1.8507 5.8011 7.2985 1.8922 5.4063 0.3539 0.7592 1.1131 0.1045 0.8301 0.725620 12.5548 1.8186 10.7362 11.5516 1.7368 9.8148 0.3460 1.0010 1.3470 0.1447 1.0798 0.935130 13.6042 2.3748 11.2294 12.4620 2.4484 10.0136 0.3469 1.0729 1.4198 0.1510 1.1449 0.993940 13.9383 2.0883 11.8500 12.7398 2.0407 10.6991 0.3532 1.1071 1.4603 0.1589 1.1791 1.020250 12.6349 2.2442 10.3907 11.2170 2.2373 8.9797 0.3676 1.1256 1.4932 0.1751 1.1985 1.0234∞ 0.357 1.222 1.579 0.182 1.296 1.114

B3LYP/6311+g(d,p)/SW4, H = 0.325 Å B3LYP/6-311g(d,p)/SW4, H = 0.325 Å 10 0.3681 0.7816 1.1497 0.0640 0.8341 0.7701 0.3623 0.7814 1.1437 0.1041 0.8337 0.729620 0.3611 1.0157 1.3768 0.1122 1.0843 0.9721 0.3559 1.0156 1.3715 0.1499 1.0839 0.934030 0.3525 1.0857 1.4382 0.1107 1.1461 1.0354 0.3472 1.0855 1.4327 0.1478 1.1455 0.997740 0.3442 1.1201 1.4643 0.1046 1.1828 1.0782 0.3389 1.1199 1.4588 0.1415 1.1822 1.040750 0.3438 1.1394 1.4832 0.1045 1.2014 1.0969 0.3385 1.1392 1.4777 0.1414 1.2007 1.0593∞ 0.341 1.232 1.573 0.124 1.299 1.175 0.335 1.232 1.567 0.159 1.298 1.139

B3LYP/6-311+g(d,p)/SW4, H = 0.65 Å B3LYP/6-311g(d,p)/SW4, H = 0.65 Å 10 0.3358 0.6736 0.3378 0.6772 0.8205 0.1433 0.3472 0.6747 0.3275 0.7405 0.8224 0.081920 0.6702 0.9843 0.3141 0.9960 1.0389 0.0429 0.6872 0.9842 0.2970 1.0687 1.0381 0.0306 30 0.7303 1.0775 0.3472 1.0376 1.1635 0.1259 0.7531 1.0777 0.3246 1.1068 1.1639 0.057140 0.7560 1.1112 0.3552 1.0463 1.1650 0.1187 0.7863 1.1108 0.3245 1.1086 1.1633 0.054750 1.0146 1.1079 0.0933 1.2440 1.1838 0.0602 1.0529 1.1079 0.0550 1.2923 1.1840 0.1083 ∞

B2PLYP/6-311+g(d,p)/SW0, H = 0.325 Å B2PLYP/6-311g(d,p)/SW0, H = 0.325 Å

Xu T, et al. Sci China Chem October (2014) Vol.57 No.10 3

10 7.5033 2.0807 5.4226 7.1929 2.0672 5.1257 0.4214 0.7707 1.1920 0.0759 0.8420 0.766120 12.4449 2.0668 10.3781 11.4754 1.9383 9.5372 0.4181 1.0074 1.4255 0.1031 1.0945 0.991330 13.4922 2.6098 10.8824 12.3993 2.6312 9.7681 0.4099 1.0775 1.4874 0.0977 1.1546 1.056940 13.8145 2.3138 11.5007 12.6935 2.2177 10.4757 0.4019 1.1123 1.5141 0.0904 1.1917 1.101350 12.4276 2.4808 9.9468 11.1374 2.4239 8.7136 0.4014 1.1320 1.5334 0.0896 1.2108 1.1212∞ 0.399 1.226 1.625 0.100 1.308 1.208

B2PLYP/6-311+g(d,p)/SW0, H = 0.65 Å B2PLYP/6-311g(d,p)/SW0, H = 0.65 Å 10 7.7381 2.0736 5.6645 7.3891 2.0649 5.3243 0.3908 0.7653 1.1561 0.1016 0.8420 0.740420 12.8337 2.0596 10.7741 11.8065 1.9287 9.8778 0.3769 1.0065 1.3835 0.1430 1.0918 0.948730 13.9134 2.6116 11.3018 12.7589 2.6334 10.1255 0.3721 1.0787 1.4508 0.1444 1.1568 1.012440 14.2455 2.3152 11.9303 13.0616 2.2166 10.8451 0.3708 1.1129 1.4837 0.1450 1.1909 1.045950 12.8599 2.4812 10.3787 11.4998 2.4232 9.0766 0.3758 1.1313 1.5071 0.1521 1.2104 1.0582∞ 0.367 1.228 1.595 0.165 1.308 1.143

B2PLYP/6-311+g(d,p)/SW4, H = 0.325 Å B2PLYP/6-311g(d,p)/SW4, H = 0.325 Å 10 0.4162 0.7876 1.2038 0.0439 0.8458 0.8019 0.4118 0.7877 1.1995 0.0872 0.8446 0.757420 0.4080 1.0211 1.4291 0.0885 1.0958 1.0073 0.4106 1.0213 1.4319 0.1343 1.0953 0.961030 0.3942 1.0911 1.4853 0.0813 1.1573 1.0760 0.4072 1.0912 1.4984 0.1368 1.1567 1.019940 0.3786 1.1256 1.5042 0.0677 1.1939 1.1262 0.4064 1.1257 1.5321 0.1377 1.1935 1.055850 0.3693 1.1449 1.5142 0.0586 1.2126 1.1540 0.4157 1.1451 1.5608 0.1470 1.2122 1.0652∞ 0.369 1.238 1.607 0.080 1.310 1.230 0.409 1.238 1.647 0.161 1.310 1.149

B2PLYP/6-311+g(d,p)/SW4, H = 0.65 Å B2PLYP/6-311g(d,p)/SW4, H = 0.65 Å 10 0.3163 0.6736 0.3574 0.6884 0.8268 0.1384 0.3267 0.6753 0.3486 0.7575 0.8290 0.071520 0.6633 0.9855 0.3221 1.0166 1.0463 0.0297 0.6762 0.9858 0.3096 1.0987 1.0457 0.0530 30 0.7303 1.0828 0.3525 1.0545 1.1746 0.1200 0.7437 1.0833 0.3396 1.1384 1.1754 0.037040 0.7639 1.1144 0.3504 1.0563 1.1742 0.1179 0.7775 1.1143 0.3368 1.1408 1.1727 0.031950 1.0363 1.1104 0.0741 1.2471 1.1925 0.0546 1.0485 1.1109 0.0624 1.3266 1.1929 0.1337 ∞

MP2/6-311+g(d,p)/SW0, H = 0.325 Å MP2/6-311g(d,p)/SW0, H = 0.325 Å 10 18.3772 12.5599 5.8173 257.2200 89.6852 167.5348 0.3235 0.7874 1.1109 0.0910 0.8342 0.743220 45.0894 12.0613 33.0281 361.9305 84.2324 277.6981 0.3419 1.0280 1.3699 0.1195 1.0870 0.967530 50.6554 13.8441 36.8113 383.9034 94.5797 289.3237 0.3341 1.0993 1.4334 0.1137 1.1476 1.033940 52.3940 12.3784 40.0156 390.7654 87.8971 302.8683 0.3260 1.1342 1.4602 0.1063 1.1848 1.078550 45.4058 13.1551 32.2507 380.6464 90.6198 290.0266 0.3291 1.1525 1.4816 0.1069 1.2033 1.0964∞ 0.333 1.249 1.582 0.118 1.302 1.184

MP2/6-311+g(d,p)/SW0, H = 0.65 Å MP2/6-311g(d,p)/SW0, H = 0.65 Å 10 18.4315 12.5093 5.9222 256.9748 89.9229 167.0519 0.3022 0.7843 1.0865 0.1090 0.8340 0.725020 45.3844 12.0254 33.3590 361.5140 84.3211 277.1929 0.3151 1.0269 1.3420 0.1530 1.0849 0.931930 51.0013 13.8335 37.1678 383.4933 94.8128 288.6805 0.3162 1.1007 1.4169 0.1588 1.1494 0.990640 52.7493 12.3762 40.3731 390.3574 88.1104 302.2470 0.3224 1.1346 1.4570 0.1667 1.1841 1.017450 45.7056 13.1503 32.5553 380.8813 90.8572 290.0241 0.3413 1.1522 1.4935 0.1843 1.2028 1.0185∞ 0.336 1.250 1.586 0.192 1.301 1.109

MP2/6-311+g(d,p)/SW4, H = 0.325 Å MP2/6-311g(d,p)/SW4, H = 0.325 Å 10 0.2943 0.8199 1.1142 0.4161 0.6742 0.2581 0.2873 0.8112 1.0985 0.1015 0.8438 0.742320 0.3094 1.0549 1.3643 0.4926 0.9342 0.4416 0.3010 1.0464 1.3474 0.1503 1.0940 0.943730 0.3063 1.1241 1.4304 0.4999 0.9989 0.4990 0.2977 1.1157 1.4134 0.1530 1.1558 1.002840 0.3054 1.1591 1.4645 0.5027 1.0346 0.5319 0.2969 1.1506 1.4475 0.1541 1.1925 1.038450 0.3144 1.1780 1.4924 0.5123 1.0528 0.5405 0.3058 1.1695 1.4753 0.1629 1.2110 1.0481∞ 0.315 1.271 1.586 0.538 1.155 0.617 0.260 1.309 1.569 0.132 1.263 1.131

MP2/6-311+g(d,p)/SW4, H = 0.65 Å MP2/6-311g(d,p)/SW4, H = 0.65 Å 10 0.3525 0.7356 0.3831 0.6116 0.6990 0.0874 0.3733 0.7268 0.3535 0.7483 0.8311 0.082820 0.6628 1.0078 0.3450 0.8044 0.9055 0.1011 0.6924 1.0004 0.3080 1.0835 1.0461 0.0374 30 0.7184 1.1205 0.4021 0.8329 0.9976 0.1647 0.7537 1.1121 0.3584 1.1270 1.1740 0.047040 0.7370 1.1443 0.4073 0.8430 1.0132 0.1702 0.7798 1.1358 0.3560 1.1364 1.1719 0.035550 0.9789 1.1483 0.1694 1.0707 1.0392 0.0315 1.0317 1.1400 0.1083 1.3352 1.1925 0.1427 ∞

HF/6-311+g(d,p)/SW0, H = 0.325 Å HF/6-311g(d,p)/SW0, H = 0.325 Å 10 7.6812 2.5736 5.1076 168.1585 233.3709 65.2124 0.4828 0.7812 1.2640 0.0716 0.8543 0.7827


20 12.9572 2.5929 10.3643 220.5792 229.6894 9.1102 0.4768 1.0180 1.4948 0.1069 1.1071 1.000230 14.0691 3.1259 10.9432 231.7371 236.6397 4.9026 0.4731 1.0884 1.5615 0.1070 1.1674 1.060440 14.4113 2.8165 11.5948 235.2709 232.3367 2.9342 0.4723 1.1232 1.5955 0.1071 1.2041 1.097050 12.9547 2.9985 9.9562 237.3932 233.8894 3.5038 0.4810 1.1428 1.6238 0.1158 1.2234 1.1076∞ 2.947 1.237 1.710 0.125 1.321 1.196

HF/6-311+g(d,p)/SW0, H = 0.65 Å HF/6-311g(d,p)/SW0, H = 0.65 Å 10 7.9273 2.5665 5.3608 169.4279 233.5658 64.1379 0.4443 0.7751 1.2194 0.1014 0.8542 0.752820 13.3762 2.5861 10.7901 222.2735 229.6870 7.4135 0.4189 1.0169 1.4358 0.1464 1.1042 0.957830 14.5289 3.1272 11.4017 233.5353 236.7683 3.2330 0.4077 1.0899 1.4976 0.1431 1.1699 1.026840 14.8893 2.8183 12.0710 237.0915 232.4083 4.6832 0.3988 1.1238 1.5226 0.1364 1.2034 1.067050 13.4428 2.9995 10.4433 240.2256 233.9860 6.2396 0.3933 1.1420 1.5353 0.1345 1.2230 1.0885∞ 0.385 1.239 1.624 0.153 1.321 1.168

HF/6-311+g(d,p)/SW4, H = 0.325 Å HF/6-311g(d,p)/SW4, H = 0.325 Å 10 0.4930 0.7974 1.2904 0.4822 0.6668 0.1846 0.4872 0.7982 1.2854 0.0675 0.8563 0.788820 0.4876 1.0306 1.5182 0.5511 0.9295 0.3784 0.4823 1.0314 1.5137 0.1113 1.1069 0.995630 0.4791 1.1008 1.5799 0.5525 0.9941 0.4416 0.4736 1.1015 1.5751 0.1081 1.1681 1.060040 0.4709 1.1354 1.6063 0.5477 1.0297 0.4820 0.4655 1.1361 1.6016 0.1015 1.2048 1.103350 0.4714 1.1547 1.6261 0.5484 1.0480 0.4996 0.4659 1.1554 1.6213 0.1018 1.2236 1.1218∞ 0.564 1.151 1.715 0.671 1.247 0.576 0.463 1.248 1.711 0.119 1.321 1.202

HF/6-311+g(d,p)/SW4, H = 0.65 Å HF/6-311g(d,p)/SW4, H = 0.65 Å 10 0.2831 0.6724 0.3893 0.6745 0.6889 0.0144 0.2943 0.6747 0.3804 0.7765 0.8346 0.058120 0.6393 0.9906 0.3513 0.8621 0.8974 0.0353 0.6592 0.9915 0.3323 1.1340 1.0524 0.0816 30 0.6980 1.0918 0.3938 0.8901 0.9883 0.0982 0.7290 1.0928 0.3638 1.1757 1.1866 0.010940 0.7175 1.1213 0.4038 0.9000 1.0033 0.1033 0.7634 1.1218 0.3584 1.1788 1.1817 0.002950 0.9809 1.1157 0.1348 1.1326 1.0300 0.1026 1.0441 1.1167 0.0726 1.3683 1.2012 0.1671 ∞

a) perm eff indele, ele, ele,E P E , and “” denotes the cluster polarization energies were not extrapolated to infinity vs the inverse of the cube of the number of

molecules in the cluster.

Table S2 Number of molecules in different size clusters

Size (Å) 10 20 30 40 50

Number 25 197 659 1567 3023

3 Atomic multipole parameters

Naphta-b3lyp-diff-sw0-H0.325_anion: atom 1 1 C "naphta-b3lyp-diff-sw0-" 6 12.011 3 atom 2 2 C "naphta-b3lyp-diff-sw0-" 6 12.011 3 atom 3 3 C "naphta-b3lyp-diff-sw0-" 6 12.011 3 atom 4 4 C "naphta-b3lyp-diff-sw0-" 6 12.011 3 atom 5 5 C "naphta-b3lyp-diff-sw0-" 6 12.011 3 atom 6 6 C "naphta-b3lyp-diff-sw0-" 6 12.011 3 atom 7 7 C "naphta-b3lyp-diff-sw0-" 6 12.011 3 atom 8 8 C "naphta-b3lyp-diff-sw0-" 6 12.011 3 atom 9 9 C "naphta-b3lyp-diff-sw0-" 6 12.011 3 atom 10 10 C "naphta-b3lyp-diff-sw0-" 6 12.011 3 atom 11 11 H "naphta-b3lyp-diff-sw0-" 1 1.008 1 atom 12 12 H "naphta-b3lyp-diff-sw0-" 1 1.008 1 atom 13 13 H "naphta-b3lyp-diff-sw0-" 1 1.008 1 atom 14 14 H "naphta-b3lyp-diff-sw0-" 1 1.008 1 atom 15 15 H "naphta-b3lyp-diff-sw0-" 1 1.008 1 atom 16 16 H "naphta-b3lyp-diff-sw0-" 1 1.008 1 atom 17 17 H "naphta-b3lyp-diff-sw0-" 1 1.008 1 atom 18 18 H "naphta-b3lyp-diff-sw0-" 1 1.008 1


multipole 1 2 5 2.37792 1.54095 0.00000 6.73996 6.11005 0.00000 10.19975 3.40291 0.00000 16.30980 multipole 2 3 1 0.18227 0.84064 0.00000 1.34673 3.79366 0.00000 1.15799 8.23027 0.00000 2.63567 multipole 3 8 2 2.36107 0.02014 0.00000 1.89890 2.81198 0.00000 0.01369 0.24115 0.00000 2.82567 multipole 4 3 10 0.07581 0.96068 0.00000 1.09877 3.75312 0.00000 1.55654 8.74118 0.00000 2.19658 multipole 5 1 9 0.22519 0.66839 0.00000 0.49824 5.87522 0.00000 0.71654 0.99173 0.00000 5.15868 multipole 6 7 10 2.37792 1.54095 0.00000 6.73996 6.11005 0.00000 10.19975 3.40291 0.00000 16.30980 multipole 7 8 6 0.18227 0.84064 0.00000 1.34673 3.79366 0.00000 1.15799 8.23027 0.00000 2.63567 multipole 8 3 7 2.36107 0.02014 0.00000 1.89890 2.81198 0.00000 0.01369 0.24115 0.00000 2.82567 multipole 9 8 5 0.07581 0.96068 0.00000 1.09877 3.75312 0.00000 1.55654 8.74118 0.00000 2.19658 multipole 10 4 6 0.22519 0.66839 0.00000 0.49824 5.87522 0.00000 0.71654 0.99173 0.00000 5.15868 multipole 11 1 2 0.01766 0.04193 0.00000 0.05555


0.03878 0.00000 0.04460 0.03208 0.00000 0.08338 multipole 12 2 1 0.00755 0.06627 0.00000 0.08494 0.01867 0.00000 0.03747 0.04728 0.00000 0.05614 multipole 13 4 3 0.02413 0.07003 0.00000 0.08991 0.01562 0.00000 0.03834 0.04719 0.00000 0.05396 multipole 14 5 1 0.01415 0.03676 0.00000 0.06626 0.03464 0.00000 0.03959 0.02866 0.00000 0.07423 multipole 15 6 7 0.01766 0.04193 0.00000 0.05555 0.03878 0.00000 0.04460 0.03208 0.00000 0.08338 multipole 16 7 6 0.00755 0.06627 0.00000 0.08494 0.01867 0.00000 0.03747 0.04728 0.00000 0.05614 multipole 17 9 5 0.02413 0.07003 0.00000 0.08991 0.01562 0.00000 0.03834 0.04719 0.00000 0.05396 multipole 18 10 4 0.01415 0.03665 0.00000 0.06626 0.03463 0.00000 0.03960 0.02856 0.00000 0.07423 polarize 1 1.7500 0.3900 2 5 11 polarize 2 1.7500 0.3900 1 3 12 polarize 3 1.7500 0.3900 2 4 8 polarize 4 1.7500 0.3900 3 10 13 polarize 5 1.7500 0.3900 1 9 14 polarize 6 1.7500 0.3900 7 10 15 polarize 7 1.7500 0.3900 6 8 16 polarize 8 1.7500 0.3900 3 7 9 polarize 9 1.7500 0.3900 5 8 17 polarize 10 1.7500 0.3900 4 6 18 polarize 11 0.6960 0.3900 1 polarize 12 0.6960 0.3900 2 polarize 13 0.6960 0.3900 4 polarize 14 0.6960 0.3900 5


polarize 15 0.6960 0.3900 6 polarize 16 0.6960 0.3900 7 polarize 17 0.6960 0.3900 9 polarize 18 0.6960 0.3900 10

Naphta-b3lyp-diff-sw0-H0.325_cation:

atom 1 1 C "naphta-b3lyp-diff-sw0-" 6 12.011 3 atom 2 2 C "naphta-b3lyp-diff-sw0-" 6 12.011 3 atom 3 3 C "naphta-b3lyp-diff-sw0-" 6 12.011 3 atom 4 4 C "naphta-b3lyp-diff-sw0-" 6 12.011 3 atom 5 5 C "naphta-b3lyp-diff-sw0-" 6 12.011 3 atom 6 6 C "naphta-b3lyp-diff-sw0-" 6 12.011 3 atom 7 7 C "naphta-b3lyp-diff-sw0-" 6 12.011 3 atom 8 8 C "naphta-b3lyp-diff-sw0-" 6 12.011 3 atom 9 9 C "naphta-b3lyp-diff-sw0-" 6 12.011 3 atom 10 10 C "naphta-b3lyp-diff-sw0-" 6 12.011 3 atom 11 11 H "naphta-b3lyp-diff-sw0-" 1 1.008 1 atom 12 12 H "naphta-b3lyp-diff-sw0-" 1 1.008 1 atom 13 13 H "naphta-b3lyp-diff-sw0-" 1 1.008 1 atom 14 14 H "naphta-b3lyp-diff-sw0-" 1 1.008 1 atom 15 15 H "naphta-b3lyp-diff-sw0-" 1 1.008 1 atom 16 16 H "naphta-b3lyp-diff-sw0-" 1 1.008 1 atom 17 17 H "naphta-b3lyp-diff-sw0-" 1 1.008 1 atom 18 18 H "naphta-b3lyp-diff-sw0-" 1 1.008 1

multipole 1 2 5 2.59702 1.71607 0.00000 7.96984 6.02461 0.00000 12.80308 3.21573 0.00000 18.82769 multipole 2 3 1 0.03778 0.62323 0.00000 1.10727 3.01614 0.00000 0.19194 10.69072 0.00000 2.82420 multipole 3 8 2 2.69527 0.27450 0.00000 2.72133 6.21976 0.00000 2.01659 0.46677 0.00000 4.20317 multipole 4 3 10 0.10533 0.64708 0.00000 0.95614 2.98054 0.00000 0.54747 10.86921 0.00000 2.43307 multipole 5 1 9 0.01312 0.90990 0.00000 0.61325 7.31601 0.00000 0.74906 1.24677 0.00000 6.56695 multipole 6 7 10 2.59702 1.71607 0.00000 7.96984


6.02461 0.00000 12.80308 3.21573 0.00000 18.82769 multipole 7 8 6 0.03778 0.62323 0.00000 1.10727 3.01614 0.00000 0.19194 10.69072 0.00000 2.82420 multipole 8 3 7 2.69527 0.27450 0.00000 2.72133 6.21976 0.00000 2.01659 0.46677 0.00000 4.20317 multipole 9 8 5 0.10533 0.64708 0.00000 0.95614 2.98054 0.00000 0.54747 10.86921 0.00000 2.43307 multipole 10 4 6 0.01312 0.90990 0.00000 0.61325 7.31601 0.00000 0.74906 1.24677 0.00000 6.56695 multipole 11 1 2 0.08734 0.03086 0.00000 0.11291 0.01916 0.00000 0.02057 0.02393 0.00000 0.03973 multipole 12 2 1 0.07812 0.03200 0.00000 0.13834 0.00008 0.00000 0.01265 0.02061 0.00000 0.01273 multipole 13 4 3 0.05654 0.03601 0.00000 0.13954 0.00036 0.00000 0.01503 0.02181 0.00000 0.01467 multipole 14 5 1 0.09907 0.02937 0.00000 0.12072 0.01496 0.00000 0.01602 0.02337 0.00000 0.03098 multipole 15 6 7 0.08734 0.03086 0.00000 0.11291 0.01916 0.00000 0.02057 0.02393 0.00000 0.03973 multipole 16 7 6 0.07812 0.03200 0.00000 0.13834 0.00008 0.00000 0.01265 0.02061 0.00000 0.01273


multipole 17 9 5 0.05654 0.03599 0.00000 0.13954 0.00036 0.00000 0.01503 0.02180 0.00000 0.01467 multipole 18 10 4 0.09907 0.02940 0.00000 0.12072 0.01496 0.00000 0.01602 0.02339 0.00000 0.03098 polarize 1 1.7500 0.3900 2 5 11 polarize 2 1.7500 0.3900 1 3 12 polarize 3 1.7500 0.3900 2 4 8 polarize 4 1.7500 0.3900 3 10 13 polarize 5 1.7500 0.3900 1 9 14 polarize 6 1.7500 0.3900 7 10 15 polarize 7 1.7500 0.3900 6 8 16 polarize 8 1.7500 0.3900 3 7 9 polarize 9 1.7500 0.3900 5 8 17 polarize 10 1.7500 0.3900 4 6 18 polarize 11 0.6960 0.3900 1 polarize 12 0.6960 0.3900 2 polarize 13 0.6960 0.3900 4 polarize 14 0.6960 0.3900 5 polarize 15 0.6960 0.3900 6 polarize 16 0.6960 0.3900 7 polarize 17 0.6960 0.3900 9 polarize 18 0.6960 0.3900 10

Naphta-b3lyp-diff-sw0-H0.325_neutral:


multipole 1 2 5 2.39831 1.68791 0.00000 7.17135




multipole 12 2 1 0.03645 0.04444 0.00000 0.11678 0.00671 0.00000 0.02255 0.03007 0.00000 0.02926 multipole 13 4 3 0.01736 0.04895 0.00000 0.11904 0.00552 0.00000 0.02467 0.03124 0.00000 0.03019 multipole 14 5 1 0.05920 0.03685 0.00000 0.09679 0.02327 0.00000 0.02599 0.02884 0.00000 0.04926 multipole 15 6 7 0.05275 0.03931 0.00000 0.08855 0.02733 0.00000 0.03056 0.03002 0.00000 0.05789 multipole 16 7 6 0.03645 0.04444 0.00000 0.11678 0.00671 0.00000 0.02255 0.03007 0.00000 0.02926 multipole 17 9 5 0.01736 0.04894 0.00000 0.11904 0.00552 0.00000 0.02467 0.03124 0.00000 0.03019 multipole 18 10 4 0.05920 0.03686 0.00000 0.09679 0.02327 0.00000 0.02599 0.02886 0.00000 0.04926 polarize 1 1.7500 0.3900 2 5 11 polarize 2 1.7500 0.3900 1 3 12 polarize 3 1.7500 0.3900 2 4 8 polarize 4 1.7500 0.3900 3 10 13 polarize 5 1.7500 0.3900 1 9 14 polarize 6 1.7500 0.3900 7 10 15 polarize 7 1.7500 0.3900 6 8 16 polarize 8 1.7500 0.3900 3 7 9 polarize 9 1.7500 0.3900 5 8 17 polarize 10 1.7500 0.3900 4 6 18 polarize 11 0.6960 0.3900 1 polarize 12 0.6960 0.3900 2 polarize 13 0.6960 0.3900 4 polarize 14 0.6960 0.3900 5 polarize 15 0.6960 0.3900 6 polarize 16 0.6960 0.3900 7 polarize 17 0.6960 0.3900 9


polarize 18 0.6960 0.3900 10

Naphta-b3lyp-diff-sw0-H0.65_anion:


multipole 1 2 5 2.34066 1.52717 0.00000 6.77023 6.09379 0.00000 10.20168 3.42882 0.00000 16.29547 multipole 2 3 1 0.11666 0.73878 0.00000 1.34654 3.97701 0.00000 1.20394 8.25077 0.00000 2.77307 multipole 3 8 2 2.36108 0.02014 0.00000 1.89889 2.81196 0.00000 0.01367 0.24115 0.00000 2.82563 multipole 4 3 10 0.01175 0.85781 0.00000 1.09265 3.94763 0.00000 1.60513 8.74485 0.00000 2.34250 multipole 5 1 9 0.19302 0.65586 0.00000 0.46992 5.89272 0.00000 0.71668 1.01599 0.00000 5.17604 multipole 6 7 10 2.34066 1.52717 0.00000 6.77023 6.09379 0.00000 10.20168


3.42882 0.00000 16.29547 multipole 7 8 6 0.11666 0.73878 0.00000 1.34654 3.97701 0.00000 1.20394 8.25077 0.00000 2.77307 multipole 8 3 7 2.36108 0.02014 0.00000 1.89889 2.81196 0.00000 0.01367 0.24115 0.00000 2.82563 multipole 9 8 5 0.01175 0.85781 0.00000 1.09265 3.94763 0.00000 1.60513 8.74485 0.00000 2.34250 multipole 10 4 6 0.19302 0.65586 0.00000 0.46992 5.89272 0.00000 0.71668 1.01599 0.00000 5.17604 multipole 11 1 2 0.01960 0.02787 0.00000 0.08944 0.01979 0.00000 0.04332 0.02201 0.00000 0.06311 multipole 12 2 1 0.07475 0.01451 0.00000 0.11497 0.00166 0.00000 0.04182 0.03730 0.00000 0.04016 multipole 13 4 3 0.08662 0.01900 0.00000 0.11484 0.00890 0.00000 0.04869 0.04448 0.00000 0.03979 multipole 14 5 1 0.01802 0.02443 0.00000 0.09580 0.01578 0.00000 0.03873 0.01937 0.00000 0.05451 multipole 15 6 7 0.01960 0.02787 0.00000 0.08944 0.01979 0.00000 0.04332 0.02201 0.00000 0.06311 multipole 16 7 6 0.07475 0.01451 0.00000 0.11497 0.00166 0.00000 0.04182 0.03730 0.00000 0.04016 multipole 17 9 5 0.08662


0.01901 0.00000 0.11484 0.00892 0.00000 0.04871 0.04448 0.00000 0.03979 multipole 18 10 4 0.01802 0.02433 0.00000 0.09580 0.01578 0.00000 0.03874 0.01928 0.00000 0.05452 polarize 1 1.7500 0.3900 2 5 11 polarize 2 1.7500 0.3900 1 3 12 polarize 3 1.7500 0.3900 2 4 8 polarize 4 1.7500 0.3900 3 10 13 polarize 5 1.7500 0.3900 1 9 14 polarize 6 1.7500 0.3900 7 10 15 polarize 7 1.7500 0.3900 6 8 16 polarize 8 1.7500 0.3900 3 7 9 polarize 9 1.7500 0.3900 5 8 17 polarize 10 1.7500 0.3900 4 6 18 polarize 11 0.6960 0.3900 1 polarize 12 0.6960 0.3900 2 polarize 13 0.6960 0.3900 4 polarize 14 0.6960 0.3900 5 polarize 15 0.6960 0.3900 6 polarize 16 0.6960 0.3900 7 polarize 17 0.6960 0.3900 9 polarize 18 0.6960 0.3900 10


atom 1 1 C "naphta-b3lyp-diff-sw0-" 6 12.011 3 atom 2 2 C "naphta-b3lyp-diff-sw0-" 6 12.011 3 atom 3 3 C "naphta-b3lyp-diff-sw0-" 6 12.011 3 atom 4 4 C "naphta-b3lyp-diff-sw0-" 6 12.011 3 atom 5 5 C "naphta-b3lyp-diff-sw0-" 6 12.011 3 atom 6 6 C "naphta-b3lyp-diff-sw0-" 6 12.011 3 atom 7 7 C "naphta-b3lyp-diff-sw0-" 6 12.011 3 atom 8 8 C "naphta-b3lyp-diff-sw0-" 6 12.011 3 atom 9 9 C "naphta-b3lyp-diff-sw0-" 6 12.011 3 atom 10 10 C "naphta-b3lyp-diff-sw0-" 6 12.011 3 atom 11 11 H "naphta-b3lyp-diff-sw0-" 1 1.008 1 atom 12 12 H "naphta-b3lyp-diff-sw0-" 1 1.008 1 atom 13 13 H "naphta-b3lyp-diff-sw0-" 1 1.008 1 atom 14 14 H "naphta-b3lyp-diff-sw0-" 1 1.008 1 atom 15 15 H "naphta-b3lyp-diff-sw0-" 1 1.008 1 atom 16 16 H "naphta-b3lyp-diff-sw0-" 1 1.008 1 atom 17 17 H "naphta-b3lyp-diff-sw0-" 1 1.008 1 atom 18 18 H "naphta-b3lyp-diff-sw0-" 1 1.008 1 multipole 1 2 5 2.55682 1.70351 0.00000 7.99998 6.01386 0.00000 12.80416


3.23936 0.00000 18.81802 multipole 2 3 1 0.00721 0.56450 0.00000 1.11497 3.11453 0.00000 0.20959 10.71556 0.00000 2.90494 multipole 3 8 2 2.69528 0.27450 0.00000 2.72132 6.21974 0.00000 2.01660 0.46677 0.00000 4.20314 multipole 4 3 10 0.14336 0.59611 0.00000 0.95837 3.07542 0.00000 0.56051 10.88007 0.00000 2.51491 multipole 5 1 9 0.04959 0.89838 0.00000 0.58303 7.32914 0.00000 0.74725 1.26890 0.00000 6.58189 multipole 6 7 10 2.55682 1.70351 0.00000 7.99998 6.01386 0.00000 12.80416 3.23936 0.00000 18.81802 multipole 7 8 6 0.00721 0.56450 0.00000 1.11497 3.11453 0.00000 0.20959 10.71556 0.00000 2.90494 multipole 8 3 7 2.69528 0.27450 0.00000 2.72132 6.21974 0.00000 2.01660 0.46677 0.00000 4.20314 multipole 9 8 5 0.14336 0.59611 0.00000 0.95837 3.07542 0.00000 0.56051 10.88007 0.00000 2.51491 multipole 10 4 6 0.04959 0.89838 0.00000 0.58303 7.32914 0.00000 0.74725 1.26890 0.00000 6.58189 multipole 11 1 2 0.04714 0.01801 0.00000 0.15196 0.00110 0.00000 0.01389 0.01463 0.00000 0.01499 multipole 12 2 1 0.03235 0.00935 0.00000 0.16507


0.03120 0.00000 0.01911 0.02406 0.00000 0.01209 multipole 13 4 3 0.01928 0.01534 0.00000 0.16040 0.03302 0.00000 0.02597 0.03112 0.00000 0.00705 multipole 14 5 1 0.06260 0.01807 0.00000 0.15610 0.00305 0.00000 0.00963 0.01478 0.00000 0.00658 multipole 15 6 7 0.04714 0.01801 0.00000 0.15196 0.00110 0.00000 0.01389 0.01463 0.00000 0.01499 multipole 16 7 6 0.03235 0.00935 0.00000 0.16507 0.03120 0.00000 0.01911 0.02406 0.00000 0.01209 multipole 17 9 5 0.01928 0.01532 0.00000 0.16040 0.03301 0.00000 0.02596 0.03110 0.00000 0.00705 multipole 18 10 4 0.06260 0.01810 0.00000 0.15610 0.00305 0.00000 0.00963 0.01480 0.00000 0.00658 polarize 1 1.7500 0.3900 2 5 11 polarize 2 1.7500 0.3900 1 3 12 polarize 3 1.7500 0.3900 2 4 8 polarize 4 1.7500 0.3900 3 10 13 polarize 5 1.7500 0.3900 1 9 14 polarize 6 1.7500 0.3900 7 10 15 polarize 7 1.7500 0.3900 6 8 16 polarize 8 1.7500 0.3900 3 7 9 polarize 9 1.7500 0.3900 5 8 17 polarize 10 1.7500 0.3900 4 6 18 polarize 11 0.6960 0.3900 1 polarize 12 0.6960 0.3900 2 polarize 13 0.6960 0.3900 4 polarize 14 0.6960 0.3900 5 polarize 15 0.6960 0.3900 6 polarize 16 0.6960 0.3900 7 polarize 17 0.6960 0.3900 9 polarize 18 0.6960 0.3900 10



atom 1 1 C "naphta-b3lyp-diff-sw0-" 6 12.011 3 atom 2 2 C "naphta-b3lyp-diff-sw0-" 6 12.011 3 atom 3 3 C "naphta-b3lyp-diff-sw0-" 6 12.011 3 atom 4 4 C "naphta-b3lyp-diff-sw0-" 6 12.011 3 atom 5 5 C "naphta-b3lyp-diff-sw0-" 6 12.011 3 atom 6 6 C "naphta-b3lyp-diff-sw0-" 6 12.011 3 atom 7 7 C "naphta-b3lyp-diff-sw0-" 6 12.011 3 atom 8 8 C "naphta-b3lyp-diff-sw0-" 6 12.011 3 atom 9 9 C "naphta-b3lyp-diff-sw0-" 6 12.011 3 atom 10 10 C "naphta-b3lyp-diff-sw0-" 6 12.011 3 atom 11 11 H "naphta-b3lyp-diff-sw0-" 1 1.008 1 atom 12 12 H "naphta-b3lyp-diff-sw0-" 1 1.008 1 atom 13 13 H "naphta-b3lyp-diff-sw0-" 1 1.008 1 atom 14 14 H "naphta-b3lyp-diff-sw0-" 1 1.008 1 atom 15 15 H "naphta-b3lyp-diff-sw0-" 1 1.008 1 atom 16 16 H "naphta-b3lyp-diff-sw0-" 1 1.008 1 atom 17 17 H "naphta-b3lyp-diff-sw0-" 1 1.008 1 atom 18 18 H "naphta-b3lyp-diff-sw0-" 1 1.008 1 multipole 1 2 5 2.35907 1.67580 0.00000 7.20213 5.97633 0.00000 11.55527 3.35981 0.00000 17.53160 multipole 2 3 1 0.00800 0.57026 0.00000 0.98353 3.58375 0.00000 0.72353 9.15892 0.00000 2.86022 multipole 3 8 2 2.35868 0.26965 0.00000 2.50871 4.58528 0.00000 1.24863 0.46932 0.00000 3.33665 multipole 4 3 10 0.12272 0.58806 0.00000 0.82341 3.51454 0.00000 1.05290 9.31382 0.00000 2.46164 multipole 5 1 9 0.09888 0.87020 0.00000 0.42881 6.04968 0.00000 0.40109 1.12794 0.00000 5.64859 multipole 6 7 10 2.35907 1.67580 0.00000 7.20213 5.97633 0.00000 11.55527 3.35981 0.00000 17.53160 multipole 7 8 6 0.00800 0.57026 0.00000 0.98353




multipole 18 10 4 0.02415 0.02613 0.00000 0.12971 0.00511 0.00000 0.02190 0.02083 0.00000 0.02701 polarize 1 1.7500 0.3900 2 5 11 polarize 2 1.7500 0.3900 1 3 12 polarize 3 1.7500 0.3900 2 4 8 polarize 4 1.7500 0.3900 3 10 13 polarize 5 1.7500 0.3900 1 9 14 polarize 6 1.7500 0.3900 7 10 15 polarize 7 1.7500 0.3900 6 8 16 polarize 8 1.7500 0.3900 3 7 9 polarize 9 1.7500 0.3900 5 8 17 polarize 10 1.7500 0.3900 4 6 18 polarize 11 0.6960 0.3900 1 polarize 12 0.6960 0.3900 2 polarize 13 0.6960 0.3900 4 polarize 14 0.6960 0.3900 5 polarize 15 0.6960 0.3900 6 polarize 16 0.6960 0.3900 7 polarize 17 0.6960 0.3900 9 polarize 18 0.6960 0.3900 10


atom 1 1 C "naphta-b3lyp-diff-sw4-" 6 12.011 3 atom 2 2 C "naphta-b3lyp-diff-sw4-" 6 12.011 3 atom 3 3 C "naphta-b3lyp-diff-sw4-" 6 12.011 3 atom 4 4 C "naphta-b3lyp-diff-sw4-" 6 12.011 3 atom 5 5 C "naphta-b3lyp-diff-sw4-" 6 12.011 3 atom 6 6 C "naphta-b3lyp-diff-sw4-" 6 12.011 3 atom 7 7 C "naphta-b3lyp-diff-sw4-" 6 12.011 3 atom 8 8 C "naphta-b3lyp-diff-sw4-" 6 12.011 3 atom 9 9 C "naphta-b3lyp-diff-sw4-" 6 12.011 3 atom 10 10 C "naphta-b3lyp-diff-sw4-" 6 12.011 3 atom 11 11 H "naphta-b3lyp-diff-sw4-" 1 1.008 1 atom 12 12 H "naphta-b3lyp-diff-sw4-" 1 1.008 1 atom 13 13 H "naphta-b3lyp-diff-sw4-" 1 1.008 1 atom 14 14 H "naphta-b3lyp-diff-sw4-" 1 1.008 1 atom 15 15 H "naphta-b3lyp-diff-sw4-" 1 1.008 1 atom 16 16 H "naphta-b3lyp-diff-sw4-" 1 1.008 1 atom 17 17 H "naphta-b3lyp-diff-sw4-" 1 1.008 1 atom 18 18 H "naphta-b3lyp-diff-sw4-" 1 1.008 1 multipole 1 2 5 0.08516 0.03619 0.00000 0.00280 0.60608 0.00000 1.73966 0.00154 0.00000 1.13358 multipole 2 3 1 0.11695 0.02504 0.00000 0.07128 0.92539


0.00000 1.65880 0.05124 0.00000 0.73341 multipole 3 8 2 0.05975 0.00173 0.00000 0.11165 0.77172 0.00000 1.30666 0.00635 0.00000 0.53494 multipole 4 3 10 0.10118 0.01353 0.00000 0.04960 0.94209 0.00000 1.66903 0.09429 0.00000 0.72694 multipole 5 1 9 0.10486 0.04282 0.00000 0.04911 0.64938 0.00000 1.72890 0.02513 0.00000 1.07952 multipole 6 7 10 0.08516 0.03619 0.00000 0.00280 0.60608 0.00000 1.73966 0.00154 0.00000 1.13358 multipole 7 8 6 0.11695 0.02504 0.00000 0.07128 0.92539 0.00000 1.65880 0.05124 0.00000 0.73341 multipole 8 3 7 0.05975 0.00173 0.00000 0.11165 0.77172 0.00000 1.30666 0.00635 0.00000 0.53494 multipole 9 8 5 0.10118 0.01353 0.00000 0.04960 0.94209 0.00000 1.66903 0.09429 0.00000 0.72694 multipole 10 4 6 0.10486 0.04282 0.00000 0.04911 0.64938 0.00000 1.72890 0.02513 0.00000 1.07952 multipole 11 1 2 0.02602 0.00704 0.00000 0.21849 0.04651 0.00000 0.22996 0.01820 0.00000 0.18345 multipole 12 2 1 0.00884 0.02602 0.00000 0.20136 0.05350 0.00000 0.20006 0.02084 0.00000 0.14656 multipole 13 4 3 0.00753


0.02292 0.00000 0.20926 0.05446 0.00000 0.20271 0.01850 0.00000 0.14825 multipole 14 5 1 0.00739 0.01120 0.00000 0.20931 0.04388 0.00000 0.22589 0.02004 0.00000 0.18201 multipole 15 6 7 0.02602 0.00704 0.00000 0.21849 0.04651 0.00000 0.22996 0.01820 0.00000 0.18345 multipole 16 7 6 0.00884 0.02602 0.00000 0.20136 0.05350 0.00000 0.20006 0.02084 0.00000 0.14656 multipole 17 9 5 0.00753 0.02288 0.00000 0.20926 0.05447 0.00000 0.20272 0.01846 0.00000 0.14825 multipole 18 10 4 0.00739 0.01126 0.00000 0.20931 0.04385 0.00000 0.22586 0.02014 0.00000 0.18201 polarize 1 1.7500 0.3900 2 5 11 polarize 2 1.7500 0.3900 1 3 12 polarize 3 1.7500 0.3900 2 4 8 polarize 4 1.7500 0.3900 3 10 13 polarize 5 1.7500 0.3900 1 9 14 polarize 6 1.7500 0.3900 7 10 15 polarize 7 1.7500 0.3900 6 8 16 polarize 8 1.7500 0.3900 3 7 9 polarize 9 1.7500 0.3900 5 8 17 polarize 10 1.7500 0.3900 4 6 18 polarize 11 0.6960 0.3900 1 polarize 12 0.6960 0.3900 2 polarize 13 0.6960 0.3900 4 polarize 14 0.6960 0.3900 5 polarize 15 0.6960 0.3900 6 polarize 16 0.6960 0.3900 7 polarize 17 0.6960 0.3900 9 polarize 18 0.6960 0.3900 10


atom 1 1 C "naphta-b3lyp-diff-sw4-" 6 12.011 3 atom 2 2 C "naphta-b3lyp-diff-sw4-" 6 12.011 3


atom 3 3 C "naphta-b3lyp-diff-sw4-" 6 12.011 3 atom 4 4 C "naphta-b3lyp-diff-sw4-" 6 12.011 3 atom 5 5 C "naphta-b3lyp-diff-sw4-" 6 12.011 3 atom 6 6 C "naphta-b3lyp-diff-sw4-" 6 12.011 3 atom 7 7 C "naphta-b3lyp-diff-sw4-" 6 12.011 3 atom 8 8 C "naphta-b3lyp-diff-sw4-" 6 12.011 3 atom 9 9 C "naphta-b3lyp-diff-sw4-" 6 12.011 3 atom 10 10 C "naphta-b3lyp-diff-sw4-" 6 12.011 3 atom 11 11 H "naphta-b3lyp-diff-sw4-" 1 1.008 1 atom 12 12 H "naphta-b3lyp-diff-sw4-" 1 1.008 1 atom 13 13 H "naphta-b3lyp-diff-sw4-" 1 1.008 1 atom 14 14 H "naphta-b3lyp-diff-sw4-" 1 1.008 1 atom 15 15 H "naphta-b3lyp-diff-sw4-" 1 1.008 1 atom 16 16 H "naphta-b3lyp-diff-sw4-" 1 1.008 1 atom 17 17 H "naphta-b3lyp-diff-sw4-" 1 1.008 1 atom 18 18 H "naphta-b3lyp-diff-sw4-" 1 1.008 1 multipole 1 2 5 0.06068 0.02156 0.00000 0.07287 0.32355 0.00000 1.04566 0.03769 0.00000 0.72211 multipole 2 3 1 0.07288 0.00986 0.00000 0.01695 0.53116 0.00000 0.94640 0.06797 0.00000 0.41524 multipole 3 8 2 0.03743 0.00163 0.00000 0.08532 0.67842 0.00000 1.12313 0.00590 0.00000 0.44471 multipole 4 3 10 0.08813 0.04773 0.00000 0.00343 0.55383 0.00000 0.96386 0.10750 0.00000 0.41003 multipole 5 1 9 0.04226 0.02618 0.00000 0.02301 0.35923 0.00000 1.02458 0.02103 0.00000 0.66535 multipole 6 7 10 0.06068 0.02156 0.00000 0.07287 0.32355 0.00000 1.04566 0.03769 0.00000 0.72211 multipole 7 8 6 0.07288 0.00986 0.00000 0.01695 0.53116 0.00000 0.94640 0.06797 0.00000 0.41524 multipole 8 3 7 0.03743


0.00163 0.00000 0.08532 0.67842 0.00000 1.12313 0.00590 0.00000 0.44471 multipole 9 8 5 0.08813 0.04773 0.00000 0.00343 0.55383 0.00000 0.96386 0.10750 0.00000 0.41003 multipole 10 4 6 0.04226 0.02618 0.00000 0.02301 0.35923 0.00000 1.02458 0.02103 0.00000 0.66535 multipole 11 1 2 0.05043 0.00079 0.00000 0.14209 0.02596 0.00000 0.14238 0.00100 0.00000 0.16834 multipole 12 2 1 0.08480 0.01276 0.00000 0.13015 0.01086 0.00000 0.13478 0.00091 0.00000 0.14564 multipole 13 4 3 0.06544 0.01082 0.00000 0.14010 0.01064 0.00000 0.13607 0.00018 0.00000 0.14671 multipole 14 5 1 0.07282 0.00230 0.00000 0.13051 0.02690 0.00000 0.13993 0.00006 0.00000 0.16683 multipole 15 6 7 0.05043 0.00079 0.00000 0.14209 0.02596 0.00000 0.14238 0.00100 0.00000 0.16834 multipole 16 7 6 0.08480 0.01276 0.00000 0.13015 0.01086 0.00000 0.13478 0.00091 0.00000 0.14564 multipole 17 9 5 0.06544 0.01080 0.00000 0.14010 0.01064 0.00000 0.13606 0.00017 0.00000 0.14670 multipole 18 10 4 0.07282 0.00232 0.00000 0.13051 0.02690 0.00000 0.13993


0.00006 0.00000 0.16683 polarize 1 1.7500 0.3900 2 5 11 polarize 2 1.7500 0.3900 1 3 12 polarize 3 1.7500 0.3900 2 4 8 polarize 4 1.7500 0.3900 3 10 13 polarize 5 1.7500 0.3900 1 9 14 polarize 6 1.7500 0.3900 7 10 15 polarize 7 1.7500 0.3900 6 8 16 polarize 8 1.7500 0.3900 3 7 9 polarize 9 1.7500 0.3900 5 8 17 polarize 10 1.7500 0.3900 4 6 18 polarize 11 0.6960 0.3900 1 polarize 12 0.6960 0.3900 2 polarize 13 0.6960 0.3900 4 polarize 14 0.6960 0.3900 5 polarize 15 0.6960 0.3900 6 polarize 16 0.6960 0.3900 7 polarize 17 0.6960 0.3900 9 polarize 18 0.6960 0.3900 10


atom 1 1 C "naphta-b3lyp-diff-sw4-" 6 12.011 3 atom 2 2 C "naphta-b3lyp-diff-sw4-" 6 12.011 3 atom 3 3 C "naphta-b3lyp-diff-sw4-" 6 12.011 3 atom 4 4 C "naphta-b3lyp-diff-sw4-" 6 12.011 3 atom 5 5 C "naphta-b3lyp-diff-sw4-" 6 12.011 3 atom 6 6 C "naphta-b3lyp-diff-sw4-" 6 12.011 3 atom 7 7 C "naphta-b3lyp-diff-sw4-" 6 12.011 3 atom 8 8 C "naphta-b3lyp-diff-sw4-" 6 12.011 3 atom 9 9 C "naphta-b3lyp-diff-sw4-" 6 12.011 3 atom 10 10 C "naphta-b3lyp-diff-sw4-" 6 12.011 3 atom 11 11 H "naphta-b3lyp-diff-sw4-" 1 1.008 1 atom 12 12 H "naphta-b3lyp-diff-sw4-" 1 1.008 1 atom 13 13 H "naphta-b3lyp-diff-sw4-" 1 1.008 1 atom 14 14 H "naphta-b3lyp-diff-sw4-" 1 1.008 1 atom 15 15 H "naphta-b3lyp-diff-sw4-" 1 1.008 1 atom 16 16 H "naphta-b3lyp-diff-sw4-" 1 1.008 1 atom 17 17 H "naphta-b3lyp-diff-sw4-" 1 1.008 1 atom 18 18 H "naphta-b3lyp-diff-sw4-" 1 1.008 1 multipole 1 2 5 0.01154 0.00725 0.00000 0.04964 0.42830 0.00000 1.31692 0.03732 0.00000 0.88862 multipole 2 3 1 0.02744 0.00868 0.00000 0.05401 0.72525 0.00000 1.28919 0.06980 0.00000 0.56394 multipole 3 8 2 0.04727 0.00189 0.00000 0.09734




multipole 14 5 1 0.03518 0.00339 0.00000 0.16272 0.00959 0.00000 0.16006 0.00029 0.00000 0.16965 multipole 15 6 7 0.01484 0.00035 0.00000 0.17302 0.00859 0.00000 0.16284 0.00140 0.00000 0.17143 multipole 16 7 6 0.04846 0.01812 0.00000 0.16154 0.00980 0.00000 0.15624 0.00722 0.00000 0.14644 multipole 17 9 5 0.03061 0.01575 0.00000 0.17062 0.01051 0.00000 0.15841 0.00602 0.00000 0.14790 multipole 18 10 4 0.03518 0.00342 0.00000 0.16272 0.00960 0.00000 0.16005 0.00030 0.00000 0.16965 polarize 1 1.7500 0.3900 2 5 11 polarize 2 1.7500 0.3900 1 3 12 polarize 3 1.7500 0.3900 2 4 8 polarize 4 1.7500 0.3900 3 10 13 polarize 5 1.7500 0.3900 1 9 14 polarize 6 1.7500 0.3900 7 10 15 polarize 7 1.7500 0.3900 6 8 16 polarize 8 1.7500 0.3900 3 7 9 polarize 9 1.7500 0.3900 5 8 17 polarize 10 1.7500 0.3900 4 6 18 polarize 11 0.6960 0.3900 1 polarize 12 0.6960 0.3900 2 polarize 13 0.6960 0.3900 4 polarize 14 0.6960 0.3900 5 polarize 15 0.6960 0.3900 6 polarize 16 0.6960 0.3900 7 polarize 17 0.6960 0.3900 9 polarize 18 0.6960 0.3900 10


atom 1 1 C "naphta-b3lyp-diff-sw4-" 6 12.011 3 atom 2 2 C "naphta-b3lyp-diff-sw4-" 6 12.011 3 atom 3 3 C "naphta-b3lyp-diff-sw4-" 6 12.011 3 atom 4 4 C "naphta-b3lyp-diff-sw4-" 6 12.011 3 atom 5 5 C "naphta-b3lyp-diff-sw4-" 6 12.011 3 atom 6 6 C "naphta-b3lyp-diff-sw4-" 6 12.011 3


atom 7 7 C "naphta-b3lyp-diff-sw4-" 6 12.011 3 atom 8 8 C "naphta-b3lyp-diff-sw4-" 6 12.011 3 atom 9 9 C "naphta-b3lyp-diff-sw4-" 6 12.011 3 atom 10 10 C "naphta-b3lyp-diff-sw4-" 6 12.011 3 atom 11 11 H "naphta-b3lyp-diff-sw4-" 1 1.008 1 atom 12 12 H "naphta-b3lyp-diff-sw4-" 1 1.008 1 atom 13 13 H "naphta-b3lyp-diff-sw4-" 1 1.008 1 atom 14 14 H "naphta-b3lyp-diff-sw4-" 1 1.008 1 atom 15 15 H "naphta-b3lyp-diff-sw4-" 1 1.008 1 atom 16 16 H "naphta-b3lyp-diff-sw4-" 1 1.008 1 atom 17 17 H "naphta-b3lyp-diff-sw4-" 1 1.008 1 atom 18 18 H "naphta-b3lyp-diff-sw4-" 1 1.008 1 multipole 1 2 5 0.56756 0.01316 0.00000 0.70680 0.52733 0.00000 1.60000 0.01908 0.00000 1.07267 multipole 2 3 1 0.49493 0.56874 0.00000 0.34703 0.99922 0.00000 1.59501 0.18575 0.00000 0.59579 multipole 3 8 2 0.04873 0.00349 0.00000 0.04159 0.67572 0.00000 1.37871 0.00860 0.00000 0.70299 multipole 4 3 10 0.51929 0.60151 0.00000 0.36703 0.98395 0.00000 1.57803 0.20177 0.00000 0.59408 multipole 5 1 9 0.54278 0.02449 0.00000 0.66305 0.55660 0.00000 1.62116 0.00145 0.00000 1.06456 multipole 6 7 10 0.56756 0.01316 0.00000 0.70680 0.52733 0.00000 1.60000 0.01908 0.00000 1.07267 multipole 7 8 6 0.49493 0.56874 0.00000 0.34703 0.99922 0.00000 1.59501 0.18575 0.00000 0.59579 multipole 8 3 7 0.04873 0.00349 0.00000 0.04159 0.67572 0.00000 1.37871 0.00860 0.00000 0.70299


multipole 9 8 5 0.51929 0.60151 0.00000 0.36703 0.98395 0.00000 1.57803 0.20177 0.00000 0.59408 multipole 10 4 6 0.54278 0.02449 0.00000 0.66305 0.55660 0.00000 1.62116 0.00145 0.00000 1.06456 multipole 11 1 2 0.69480 0.01698 0.00000 0.19342 0.03340 0.00000 0.75050 0.01906 0.00000 0.71710 multipole 12 2 1 0.64494 0.01019 0.00000 0.23371 0.04543 0.00000 0.63816 0.02417 0.00000 0.59273 multipole 13 4 3 0.67823 0.00628 0.00000 0.21521 0.02787 0.00000 0.65919 0.02120 0.00000 0.63132 multipole 14 5 1 0.65531 0.02030 0.00000 0.21397 0.05838 0.00000 0.72687 0.01919 0.00000 0.66849 multipole 15 6 7 0.69480 0.01698 0.00000 0.19342 0.03340 0.00000 0.75050 0.01906 0.00000 0.71710 multipole 16 7 6 0.64494 0.01019 0.00000 0.23371 0.04543 0.00000 0.63816 0.02417 0.00000 0.59273 multipole 17 9 5 0.67823 0.00625 0.00000 0.21521 0.02779 0.00000 0.65911 0.02118 0.00000 0.63132 multipole 18 10 4 0.65531 0.02036 0.00000 0.21397 0.05827 0.00000 0.72676 0.01925 0.00000 0.66849 polarize 1 1.7500 0.3900 2 5 11 polarize 2 1.7500 0.3900 1 3 12


polarize 3 1.7500 0.3900 2 4 8 polarize 4 1.7500 0.3900 3 10 13 polarize 5 1.7500 0.3900 1 9 14 polarize 6 1.7500 0.3900 7 10 15 polarize 7 1.7500 0.3900 6 8 16 polarize 8 1.7500 0.3900 3 7 9 polarize 9 1.7500 0.3900 5 8 17 polarize 10 1.7500 0.3900 4 6 18 polarize 11 0.6960 0.3900 1 polarize 12 0.6960 0.3900 2 polarize 13 0.6960 0.3900 4 polarize 14 0.6960 0.3900 5 polarize 15 0.6960 0.3900 6 polarize 16 0.6960 0.3900 7 polarize 17 0.6960 0.3900 9 polarize 18 0.6960 0.3900 10


atom 1 1 C "naphta-b3lyp-diff-sw4-" 6 12.011 3 atom 2 2 C "naphta-b3lyp-diff-sw4-" 6 12.011 3 atom 3 3 C "naphta-b3lyp-diff-sw4-" 6 12.011 3 atom 4 4 C "naphta-b3lyp-diff-sw4-" 6 12.011 3 atom 5 5 C "naphta-b3lyp-diff-sw4-" 6 12.011 3 atom 6 6 C "naphta-b3lyp-diff-sw4-" 6 12.011 3 atom 7 7 C "naphta-b3lyp-diff-sw4-" 6 12.011 3 atom 8 8 C "naphta-b3lyp-diff-sw4-" 6 12.011 3 atom 9 9 C "naphta-b3lyp-diff-sw4-" 6 12.011 3 atom 10 10 C "naphta-b3lyp-diff-sw4-" 6 12.011 3 atom 11 11 H "naphta-b3lyp-diff-sw4-" 1 1.008 1 atom 12 12 H "naphta-b3lyp-diff-sw4-" 1 1.008 1 atom 13 13 H "naphta-b3lyp-diff-sw4-" 1 1.008 1 atom 14 14 H "naphta-b3lyp-diff-sw4-" 1 1.008 1 atom 15 15 H "naphta-b3lyp-diff-sw4-" 1 1.008 1 atom 16 16 H "naphta-b3lyp-diff-sw4-" 1 1.008 1 atom 17 17 H "naphta-b3lyp-diff-sw4-" 1 1.008 1 atom 18 18 H "naphta-b3lyp-diff-sw4-" 1 1.008 1 multipole 1 2 5 0.66880 0.00923 0.00000 0.71532 0.33526 0.00000 1.11881 0.03051 0.00000 0.78355 multipole 2 3 1 0.64521 0.56144 0.00000 0.35728 0.70480 0.00000 1.04669 0.17481 0.00000 0.34189 multipole 3 8 2 0.06389 0.00337 0.00000 0.05561 0.60706 0.00000 1.21935 0.00814 0.00000 0.61229 multipole 4 3 10 0.66797


0.59359 0.00000 0.37657 0.69645 0.00000 1.04055 0.19028 0.00000 0.34410 multipole 5 1 9 0.64569 0.01936 0.00000 0.67235 0.35847 0.00000 1.12796 0.01498 0.00000 0.76949 multipole 6 7 10 0.66880 0.00923 0.00000 0.71532 0.33526 0.00000 1.11881 0.03051 0.00000 0.78355 multipole 7 8 6 0.64521 0.56144 0.00000 0.35728 0.70480 0.00000 1.04669 0.17481 0.00000 0.34189 multipole 8 3 7 0.06389 0.00337 0.00000 0.05561 0.60706 0.00000 1.21935 0.00814 0.00000 0.61229 multipole 9 8 5 0.66797 0.59359 0.00000 0.37657 0.69645 0.00000 1.04055 0.19028 0.00000 0.34410 multipole 10 4 6 0.64569 0.01936 0.00000 0.67235 0.35847 0.00000 1.12796 0.01498 0.00000 0.76949 multipole 11 1 2 0.57306 0.00121 0.00000 0.25875 0.10896 0.00000 0.38766 0.00186 0.00000 0.49662 multipole 12 2 1 0.52604 0.01392 0.00000 0.28797 0.09043 0.00000 0.34862 0.01101 0.00000 0.43905 multipole 13 4 3 0.56086 0.01620 0.00000 0.26773 0.11020 0.00000 0.36501 0.00901 0.00000 0.47521 multipole 14 5 1 0.53158 0.00085 0.00000 0.28086 0.08244


0.00000 0.36939 0.00145 0.00000 0.45183 multipole 15 6 7 0.57306 0.00121 0.00000 0.25875 0.10896 0.00000 0.38766 0.00186 0.00000 0.49662 multipole 16 7 6 0.52604 0.01392 0.00000 0.28797 0.09043 0.00000 0.34862 0.01101 0.00000 0.43905 multipole 17 9 5 0.56086 0.01621 0.00000 0.26773 0.11026 0.00000 0.36494 0.00901 0.00000 0.47520 multipole 18 10 4 0.53158 0.00086 0.00000 0.28086 0.08245 0.00000 0.36938 0.00146 0.00000 0.45183 polarize 1 1.7500 0.3900 2 5 11 polarize 2 1.7500 0.3900 1 3 12 polarize 3 1.7500 0.3900 2 4 8 polarize 4 1.7500 0.3900 3 10 13 polarize 5 1.7500 0.3900 1 9 14 polarize 6 1.7500 0.3900 7 10 15 polarize 7 1.7500 0.3900 6 8 16 polarize 8 1.7500 0.3900 3 7 9 polarize 9 1.7500 0.3900 5 8 17 polarize 10 1.7500 0.3900 4 6 18 polarize 11 0.6960 0.3900 1 polarize 12 0.6960 0.3900 2 polarize 13 0.6960 0.3900 4 polarize 14 0.6960 0.3900 5 polarize 15 0.6960 0.3900 6 polarize 16 0.6960 0.3900 7 polarize 17 0.6960 0.3900 9 polarize 18 0.6960 0.3900 10


atom 1 1 C "naphta-b3lyp-diff-sw4-" 6 12.011 3 atom 2 2 C "naphta-b3lyp-diff-sw4-" 6 12.011 3 atom 3 3 C "naphta-b3lyp-diff-sw4-" 6 12.011 3 atom 4 4 C "naphta-b3lyp-diff-sw4-" 6 12.011 3 atom 5 5 C "naphta-b3lyp-diff-sw4-" 6 12.011 3 atom 6 6 C "naphta-b3lyp-diff-sw4-" 6 12.011 3 atom 7 7 C "naphta-b3lyp-diff-sw4-" 6 12.011 3 atom 8 8 C "naphta-b3lyp-diff-sw4-" 6 12.011 3 atom 9 9 C "naphta-b3lyp-diff-sw4-" 6 12.011 3


atom 10 10 C "naphta-b3lyp-diff-sw4-" 6 12.011 3 atom 11 11 H "naphta-b3lyp-diff-sw4-" 1 1.008 1 atom 12 12 H "naphta-b3lyp-diff-sw4-" 1 1.008 1 atom 13 13 H "naphta-b3lyp-diff-sw4-" 1 1.008 1 atom 14 14 H "naphta-b3lyp-diff-sw4-" 1 1.008 1 atom 15 15 H "naphta-b3lyp-diff-sw4-" 1 1.008 1 atom 16 16 H "naphta-b3lyp-diff-sw4-" 1 1.008 1 atom 17 17 H "naphta-b3lyp-diff-sw4-" 1 1.008 1 atom 18 18 H "naphta-b3lyp-diff-sw4-" 1 1.008 1 multipole 1 2 5 0.61466 0.01466 0.00000 0.71556 0.41937 0.00000 1.33208 0.02272 0.00000 0.91271 multipole 2 3 1 0.56336 0.57736 0.00000 0.34261 0.85396 0.00000 1.32632 0.18612 0.00000 0.47236 multipole 3 8 2 0.05723 0.00363 0.00000 0.04897 0.63859 0.00000 1.28845 0.00840 0.00000 0.64986 multipole 4 3 10 0.58667 0.60986 0.00000 0.36194 0.84235 0.00000 1.31581 0.20196 0.00000 0.47346 multipole 5 1 9 0.59073 0.00421 0.00000 0.67254 0.44497 0.00000 1.34601 0.00665 0.00000 0.90104 multipole 6 7 10 0.61466 0.01466 0.00000 0.71556 0.41937 0.00000 1.33208 0.02272 0.00000 0.91271 multipole 7 8 6 0.56336 0.57736 0.00000 0.34261 0.85396 0.00000 1.32632 0.18612 0.00000 0.47236 multipole 8 3 7 0.05723 0.00363 0.00000 0.04897 0.63859 0.00000 1.28845 0.00840 0.00000 0.64986 multipole 9 8 5 0.58667 0.60986 0.00000 0.36194 0.84235


0.00000 1.31581 0.20196 0.00000 0.47346 multipole 10 4 6 0.59073 0.00421 0.00000 0.67254 0.44497 0.00000 1.34601 0.00665 0.00000 0.90104 multipole 11 1 2 0.62721 0.00531 0.00000 0.23416 0.07715 0.00000 0.48856 0.00075 0.00000 0.56571 multipole 12 2 1 0.58209 0.00138 0.00000 0.26512 0.04605 0.00000 0.45894 0.01139 0.00000 0.50499 multipole 13 4 3 0.61628 0.00398 0.00000 0.24573 0.06425 0.00000 0.47886 0.00916 0.00000 0.54311 multipole 14 5 1 0.58706 0.00212 0.00000 0.25523 0.05008 0.00000 0.46904 0.00174 0.00000 0.51912 multipole 15 6 7 0.62721 0.00531 0.00000 0.23416 0.07715 0.00000 0.48856 0.00075 0.00000 0.56571 multipole 16 7 6 0.58209 0.00138 0.00000 0.26512 0.04605 0.00000 0.45894 0.01139 0.00000 0.50499 multipole 17 9 5 0.61628 0.00400 0.00000 0.24573 0.06435 0.00000 0.47876 0.00917 0.00000 0.54311 multipole 18 10 4 0.58706 0.00211 0.00000 0.25523 0.05011 0.00000 0.46900 0.00173 0.00000 0.51911 polarize 1 1.7500 0.3900 2 5 11 polarize 2 1.7500 0.3900 1 3 12 polarize 3 1.7500 0.3900 2 4 8 polarize 4 1.7500 0.3900 3 10 13


polarize 5 1.7500 0.3900 1 9 14 polarize 6 1.7500 0.3900 7 10 15 polarize 7 1.7500 0.3900 6 8 16 polarize 8 1.7500 0.3900 3 7 9 polarize 9 1.7500 0.3900 5 8 17 polarize 10 1.7500 0.3900 4 6 18 polarize 11 0.6960 0.3900 1 polarize 12 0.6960 0.3900 2 polarize 13 0.6960 0.3900 4 polarize 14 0.6960 0.3900 5 polarize 15 0.6960 0.3900 6 polarize 16 0.6960 0.3900 7 polarize 17 0.6960 0.3900 9 polarize 18 0.6960 0.3900 10

Naphta-b3lyp-nodiff-sw0-H0.325_anion:

atom 1 1 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 2 2 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 3 3 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 4 4 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 5 5 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 6 6 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 7 7 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 8 8 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 9 9 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 10 10 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 11 11 H "naphta-b3lyp-nodiff-sw" 1 1.008 1 atom 12 12 H "naphta-b3lyp-nodiff-sw" 1 1.008 1 atom 13 13 H "naphta-b3lyp-nodiff-sw" 1 1.008 1 atom 14 14 H "naphta-b3lyp-nodiff-sw" 1 1.008 1 atom 15 15 H "naphta-b3lyp-nodiff-sw" 1 1.008 1 atom 16 16 H "naphta-b3lyp-nodiff-sw" 1 1.008 1 atom 17 17 H "naphta-b3lyp-nodiff-sw" 1 1.008 1 atom 18 18 H "naphta-b3lyp-nodiff-sw" 1 1.008 1 multipole 1 2 5 0.05595 0.05869 0.00000 0.01886 0.06689 0.00000 0.39943 0.07047 0.00000 0.46632 multipole 2 3 1 0.09343 0.06616 0.00000 0.06058 0.44237 0.00000 0.73718 0.12891 0.00000 0.29481 multipole 3 8 2 0.05473 0.00335 0.00000 0.04990 0.14323 0.00000 0.17186 0.00937 0.00000 0.02863 multipole 4 3 10 0.08219 0.06950 0.00000 0.04215


0.43209 0.00000 0.73861 0.18672 0.00000 0.30652 multipole 5 1 9 0.09949 0.04688 0.00000 0.03151 0.07269 0.00000 0.27638 0.06091 0.00000 0.20369 multipole 6 7 10 0.05595 0.05869 0.00000 0.01886 0.06689 0.00000 0.39943 0.07047 0.00000 0.46632 multipole 7 8 6 0.09343 0.06616 0.00000 0.06058 0.44237 0.00000 0.73718 0.12891 0.00000 0.29481 multipole 8 3 7 0.05473 0.00335 0.00000 0.04990 0.14323 0.00000 0.17186 0.00937 0.00000 0.02863 multipole 9 8 5 0.08219 0.06950 0.00000 0.04215 0.43209 0.00000 0.73861 0.18672 0.00000 0.30652 multipole 10 4 6 0.09949 0.04688 0.00000 0.03151 0.07269 0.00000 0.27638 0.06091 0.00000 0.20369 multipole 11 1 2 0.03338 0.00086 0.00000 0.09734 0.01744 0.00000 0.02800 0.00093 0.00000 0.04544 multipole 12 2 1 0.02550 0.01096 0.00000 0.10971 0.00814 0.00000 0.01956 0.00850 0.00000 0.02770 multipole 13 4 3 0.03001 0.00904 0.00000 0.10429 0.01208 0.00000 0.02434 0.00687 0.00000 0.03642 multipole 14 5 1 0.02531 0.00343 0.00000 0.10228 0.01341 0.00000 0.02318


0.00269 0.00000 0.03659 multipole 15 6 7 0.03338 0.00086 0.00000 0.09734 0.01744 0.00000 0.02800 0.00093 0.00000 0.04544 multipole 16 7 6 0.02550 0.01096 0.00000 0.10971 0.00814 0.00000 0.01956 0.00850 0.00000 0.02770 multipole 17 9 5 0.03001 0.00905 0.00000 0.10429 0.01208 0.00000 0.02433 0.00688 0.00000 0.03641 multipole 18 10 4 0.02531 0.00340 0.00000 0.10228 0.01341 0.00000 0.02319 0.00266 0.00000 0.03660 polarize 1 1.7500 0.3900 2 5 11 polarize 2 1.7500 0.3900 1 3 12 polarize 3 1.7500 0.3900 2 4 8 polarize 4 1.7500 0.3900 3 10 13 polarize 5 1.7500 0.3900 1 9 14 polarize 6 1.7500 0.3900 7 10 15 polarize 7 1.7500 0.3900 6 8 16 polarize 8 1.7500 0.3900 3 7 9 polarize 9 1.7500 0.3900 5 8 17 polarize 10 1.7500 0.3900 4 6 18 polarize 11 0.6960 0.3900 1 polarize 12 0.6960 0.3900 2 polarize 13 0.6960 0.3900 4 polarize 14 0.6960 0.3900 5 polarize 15 0.6960 0.3900 6 polarize 16 0.6960 0.3900 7 polarize 17 0.6960 0.3900 9 polarize 18 0.6960 0.3900 10

Naphta-b3lyp-nodiff-sw0-H0.325_cation:

atom 1 1 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 2 2 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 3 3 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 4 4 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 5 5 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 6 6 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 7 7 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 8 8 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 9 9 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 10 10 C "naphta-b3lyp-nodiff-sw" 6 12.011 3


atom 11 11 H "naphta-b3lyp-nodiff-sw" 1 1.008 1 atom 12 12 H "naphta-b3lyp-nodiff-sw" 1 1.008 1 atom 13 13 H "naphta-b3lyp-nodiff-sw" 1 1.008 1 atom 14 14 H "naphta-b3lyp-nodiff-sw" 1 1.008 1 atom 15 15 H "naphta-b3lyp-nodiff-sw" 1 1.008 1 atom 16 16 H "naphta-b3lyp-nodiff-sw" 1 1.008 1 atom 17 17 H "naphta-b3lyp-nodiff-sw" 1 1.008 1 atom 18 18 H "naphta-b3lyp-nodiff-sw" 1 1.008 1 multipole 1 2 5 0.05271 0.02073 0.00000 0.01524 0.12048 0.00000 0.01664 0.04309 0.00000 0.13712 multipole 2 3 1 0.10564 0.03086 0.00000 0.08384 0.04536 0.00000 0.06401 0.09075 0.00000 0.01865 multipole 3 8 2 0.08551 0.00274 0.00000 0.00027 0.10271 0.00000 0.05290 0.01099 0.00000 0.04981 multipole 4 3 10 0.12175 0.01612 0.00000 0.06497 0.02457 0.00000 0.04281 0.12089 0.00000 0.01824 multipole 5 1 9 0.00544 0.01476 0.00000 0.05181 0.01667 0.00000 0.07309 0.03607 0.00000 0.08976 multipole 6 7 10 0.05271 0.02073 0.00000 0.01524 0.12048 0.00000 0.01664 0.04309 0.00000 0.13712 multipole 7 8 6 0.10564 0.03086 0.00000 0.08384 0.04536 0.00000 0.06401 0.09075 0.00000 0.01865 multipole 8 3 7 0.08551 0.00274 0.00000 0.00027 0.10271 0.00000 0.05290 0.01099 0.00000 0.04981 multipole 9 8 5 0.12175 0.01612 0.00000 0.06497 0.02457 0.00000 0.04281


0.12089 0.00000 0.01824 multipole 10 4 6 0.00544 0.01476 0.00000 0.05181 0.01667 0.00000 0.07309 0.03607 0.00000 0.08976 multipole 11 1 2 0.06732 0.00144 0.00000 0.12826 0.01045 0.00000 0.01564 0.00075 0.00000 0.02609 multipole 12 2 1 0.08013 0.00529 0.00000 0.13709 0.00483 0.00000 0.00876 0.00402 0.00000 0.01359 multipole 13 4 3 0.06882 0.00622 0.00000 0.13139 0.00828 0.00000 0.01253 0.00445 0.00000 0.02081 multipole 14 5 1 0.08370 0.00000 0.00000 0.13310 0.00716 0.00000 0.01186 0.00014 0.00000 0.01902 multipole 15 6 7 0.06732 0.00144 0.00000 0.12826 0.01045 0.00000 0.01564 0.00075 0.00000 0.02609 multipole 16 7 6 0.08013 0.00529 0.00000 0.13709 0.00483 0.00000 0.00876 0.00402 0.00000 0.01359 multipole 17 9 5 0.06882 0.00624 0.00000 0.13139 0.00828 0.00000 0.01253 0.00446 0.00000 0.02081 multipole 18 10 4 0.08370 0.00002 0.00000 0.13310 0.00716 0.00000 0.01186 0.00016 0.00000 0.01902 polarize 1 1.7500 0.3900 2 5 11 polarize 2 1.7500 0.3900 1 3 12 polarize 3 1.7500 0.3900 2 4 8 polarize 4 1.7500 0.3900 3 10 13 polarize 5 1.7500 0.3900 1 9 14 polarize 6 1.7500 0.3900 7 10 15


polarize 7 1.7500 0.3900 6 8 16 polarize 8 1.7500 0.3900 3 7 9 polarize 9 1.7500 0.3900 5 8 17 polarize 10 1.7500 0.3900 4 6 18 polarize 11 0.6960 0.3900 1 polarize 12 0.6960 0.3900 2 polarize 13 0.6960 0.3900 4 polarize 14 0.6960 0.3900 5 polarize 15 0.6960 0.3900 6 polarize 16 0.6960 0.3900 7 polarize 17 0.6960 0.3900 9 polarize 18 0.6960 0.3900 10

Naphta-b3lyp-nodiff-sw0-H0.325_neutral:

atom 1 1 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 2 2 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 3 3 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 4 4 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 5 5 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 6 6 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 7 7 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 8 8 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 9 9 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 10 10 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 11 11 H "naphta-b3lyp-nodiff-sw" 1 1.008 1 atom 12 12 H "naphta-b3lyp-nodiff-sw" 1 1.008 1 atom 13 13 H "naphta-b3lyp-nodiff-sw" 1 1.008 1 atom 14 14 H "naphta-b3lyp-nodiff-sw" 1 1.008 1 atom 15 15 H "naphta-b3lyp-nodiff-sw" 1 1.008 1 atom 16 16 H "naphta-b3lyp-nodiff-sw" 1 1.008 1 atom 17 17 H "naphta-b3lyp-nodiff-sw" 1 1.008 1 atom 18 18 H "naphta-b3lyp-nodiff-sw" 1 1.008 1 multipole 1 2 5 0.00253 0.04563 0.00000 0.03249 0.16285 0.00000 0.20931 0.01896 0.00000 0.37216 multipole 2 3 1 0.00661 0.00716 0.00000 0.10975 0.13245 0.00000 0.26992 0.15832 0.00000 0.13747 multipole 3 8 2 0.08609 0.00313 0.00000 0.01665 0.03084 0.00000 0.02222 0.00935 0.00000 0.05306 multipole 4 3 10 0.02054 0.00144 0.00000 0.09197 0.14053 0.00000 0.28362 0.19965 0.00000 0.14309


multipole 5 1 9 0.06203 0.05238 0.00000 0.05485 0.06207 0.00000 0.09992 0.02755 0.00000 0.03785 multipole 6 7 10 0.00253 0.04563 0.00000 0.03249 0.16285 0.00000 0.20931 0.01896 0.00000 0.37216 multipole 7 8 6 0.00661 0.00716 0.00000 0.10975 0.13245 0.00000 0.26992 0.15832 0.00000 0.13747 multipole 8 3 7 0.08609 0.00313 0.00000 0.01665 0.03084 0.00000 0.02222 0.00935 0.00000 0.05306 multipole 9 8 5 0.02054 0.00144 0.00000 0.09197 0.14053 0.00000 0.28362 0.19965 0.00000 0.14309 multipole 10 4 6 0.06203 0.05238 0.00000 0.05485 0.06207 0.00000 0.09992 0.02755 0.00000 0.03785 multipole 11 1 2 0.02362 0.00215 0.00000 0.11205 0.01516 0.00000 0.02247 0.00173 0.00000 0.03763 multipole 12 2 1 0.03331 0.00012 0.00000 0.12324 0.00768 0.00000 0.01455 0.00013 0.00000 0.02223 multipole 13 4 3 0.02503 0.00133 0.00000 0.11757 0.01135 0.00000 0.01876 0.00084 0.00000 0.03011 multipole 14 5 1 0.03647 0.00420 0.00000 0.11697 0.01160 0.00000 0.01831 0.00316 0.00000 0.02991 multipole 15 6 7 0.02362 0.00215 0.00000 0.11205 0.01516


0.00000 0.02247 0.00173 0.00000 0.03763 multipole 16 7 6 0.03331 0.00012 0.00000 0.12324 0.00768 0.00000 0.01455 0.00013 0.00000 0.02223 multipole 17 9 5 0.02503 0.00134 0.00000 0.11757 0.01135 0.00000 0.01876 0.00084 0.00000 0.03011 multipole 18 10 4 0.03647 0.00421 0.00000 0.11697 0.01160 0.00000 0.01831 0.00317 0.00000 0.02991 polarize 1 1.7500 0.3900 2 5 11 polarize 2 1.7500 0.3900 1 3 12 polarize 3 1.7500 0.3900 2 4 8 polarize 4 1.7500 0.3900 3 10 13 polarize 5 1.7500 0.3900 1 9 14 polarize 6 1.7500 0.3900 7 10 15 polarize 7 1.7500 0.3900 6 8 16 polarize 8 1.7500 0.3900 3 7 9 polarize 9 1.7500 0.3900 5 8 17 polarize 10 1.7500 0.3900 4 6 18 polarize 11 0.6960 0.3900 1 polarize 12 0.6960 0.3900 2 polarize 13 0.6960 0.3900 4 polarize 14 0.6960 0.3900 5 polarize 15 0.6960 0.3900 6 polarize 16 0.6960 0.3900 7 polarize 17 0.6960 0.3900 9 polarize 18 0.6960 0.3900 10


atom 1 1 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 2 2 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 3 3 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 4 4 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 5 5 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 6 6 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 7 7 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 8 8 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 9 9 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 10 10 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 11 11 H "naphta-b3lyp-nodiff-sw" 1 1.008 1 atom 12 12 H "naphta-b3lyp-nodiff-sw" 1 1.008 1 atom 13 13 H "naphta-b3lyp-nodiff-sw" 1 1.008 1 atom 14 14 H "naphta-b3lyp-nodiff-sw" 1 1.008 1


atom 15 15 H "naphta-b3lyp-nodiff-sw" 1 1.008 1 atom 16 16 H "naphta-b3lyp-nodiff-sw" 1 1.008 1 atom 17 17 H "naphta-b3lyp-nodiff-sw" 1 1.008 1 atom 18 18 H "naphta-b3lyp-nodiff-sw" 1 1.008 1 multipole 1 2 5 0.01540 0.05793 0.00000 0.01159 0.07880 0.00000 0.39758 0.07154 0.00000 0.47638 multipole 2 3 1 0.05996 0.04332 0.00000 0.04237 0.44628 0.00000 0.73487 0.15165 0.00000 0.28859 multipole 3 8 2 0.05473 0.00334 0.00000 0.04991 0.14325 0.00000 0.17185 0.00938 0.00000 0.02860 multipole 4 3 10 0.03719 0.02608 0.00000 0.03231 0.48167 0.00000 0.76520 0.17260 0.00000 0.28353 multipole 5 1 9 0.06265 0.04635 0.00000 0.06218 0.05815 0.00000 0.27761 0.06236 0.00000 0.21946 multipole 6 7 10 0.01540 0.05793 0.00000 0.01159 0.07880 0.00000 0.39758 0.07154 0.00000 0.47638 multipole 7 8 6 0.05996 0.04332 0.00000 0.04237 0.44628 0.00000 0.73487 0.15165 0.00000 0.28859 multipole 8 3 7 0.05473 0.00334 0.00000 0.04991 0.14325 0.00000 0.17185 0.00938 0.00000 0.02860 multipole 9 8 5 0.03719 0.02608 0.00000 0.03231 0.48167 0.00000 0.76520 0.17260 0.00000 0.28353 multipole 10 4 6 0.06265 0.04635 0.00000 0.06218 0.05815


0.00000 0.27761 0.06236 0.00000 0.21946 multipole 11 1 2 0.07393 0.00134 0.00000 0.13655 0.00200 0.00000 0.02234 0.00131 0.00000 0.02034 multipole 12 2 1 0.06240 0.00830 0.00000 0.14209 0.00049 0.00000 0.00924 0.01466 0.00000 0.00973 multipole 13 4 3 0.07159 0.00483 0.00000 0.14047 0.00513 0.00000 0.01300 0.01235 0.00000 0.01813 multipole 14 5 1 0.06216 0.00419 0.00000 0.13799 0.00565 0.00000 0.01742 0.00308 0.00000 0.01177 multipole 15 6 7 0.07393 0.00134 0.00000 0.13655 0.00200 0.00000 0.02234 0.00131 0.00000 0.02034 multipole 16 7 6 0.06240 0.00830 0.00000 0.14209 0.00049 0.00000 0.00924 0.01466 0.00000 0.00973 multipole 17 9 5 0.07159 0.00484 0.00000 0.14047 0.00513 0.00000 0.01299 0.01236 0.00000 0.01812 multipole 18 10 4 0.06216 0.00416 0.00000 0.13799 0.00565 0.00000 0.01742 0.00305 0.00000 0.01177 polarize 1 1.7500 0.3900 2 5 11 polarize 2 1.7500 0.3900 1 3 12 polarize 3 1.7500 0.3900 2 4 8 polarize 4 1.7500 0.3900 3 10 13 polarize 5 1.7500 0.3900 1 9 14 polarize 6 1.7500 0.3900 7 10 15 polarize 7 1.7500 0.3900 6 8 16 polarize 8 1.7500 0.3900 3 7 9 polarize 9 1.7500 0.3900 5 8 17 polarize 10 1.7500 0.3900 4 6 18


polarize 11 0.6960 0.3900 1 polarize 12 0.6960 0.3900 2 polarize 13 0.6960 0.3900 4 polarize 14 0.6960 0.3900 5 polarize 15 0.6960 0.3900 6 polarize 16 0.6960 0.3900 7 polarize 17 0.6960 0.3900 9 polarize 18 0.6960 0.3900 10


atom 1 1 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 2 2 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 3 3 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 4 4 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 5 5 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 6 6 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 7 7 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 8 8 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 9 9 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 10 10 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 11 11 H "naphta-b3lyp-nodiff-sw" 1 1.008 1 atom 12 12 H "naphta-b3lyp-nodiff-sw" 1 1.008 1 atom 13 13 H "naphta-b3lyp-nodiff-sw" 1 1.008 1 atom 14 14 H "naphta-b3lyp-nodiff-sw" 1 1.008 1 atom 15 15 H "naphta-b3lyp-nodiff-sw" 1 1.008 1 atom 16 16 H "naphta-b3lyp-nodiff-sw" 1 1.008 1 atom 17 17 H "naphta-b3lyp-nodiff-sw" 1 1.008 1 atom 18 18 H "naphta-b3lyp-nodiff-sw" 1 1.008 1 multipole 1 2 5 0.09763 0.02061 0.00000 0.04821 0.12864 0.00000 0.01791 0.04286 0.00000 0.14655 multipole 2 3 1 0.14409 0.00335 0.00000 0.06590 0.03590 0.00000 0.06070 0.10849 0.00000 0.02480 multipole 3 8 2 0.08551 0.00274 0.00000 0.00029 0.10269 0.00000 0.05291 0.01099 0.00000 0.04978 multipole 4 3 10 0.16629 0.01738 0.00000 0.04946 0.00414 0.00000 0.03275 0.12550 0.00000 0.02861 multipole 5 1 9 0.04665 0.01516 0.00000 0.08537 0.00537




0.00467 0.00000 0.17459 0.01168 0.00000 0.00156 0.00049 0.00000 0.01324 multipole 17 9 5 0.02526 0.00643 0.00000 0.17260 0.00790 0.00000 0.00132 0.00062 0.00000 0.00658 multipole 18 10 4 0.04249 0.00014 0.00000 0.17374 0.01052 0.00000 0.00111 0.00009 0.00000 0.00941 polarize 1 1.7500 0.3900 2 5 11 polarize 2 1.7500 0.3900 1 3 12 polarize 3 1.7500 0.3900 2 4 8 polarize 4 1.7500 0.3900 3 10 13 polarize 5 1.7500 0.3900 1 9 14 polarize 6 1.7500 0.3900 7 10 15 polarize 7 1.7500 0.3900 6 8 16 polarize 8 1.7500 0.3900 3 7 9 polarize 9 1.7500 0.3900 5 8 17 polarize 10 1.7500 0.3900 4 6 18 polarize 11 0.6960 0.3900 1 polarize 12 0.6960 0.3900 2 polarize 13 0.6960 0.3900 4 polarize 14 0.6960 0.3900 5 polarize 15 0.6960 0.3900 6 polarize 16 0.6960 0.3900 7 polarize 17 0.6960 0.3900 9 polarize 18 0.6960 0.3900 10

Naphta-b3lyp-nodiff-sw0-H0.65_neutral:

atom 1 1 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 2 2 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 3 3 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 4 4 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 5 5 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 6 6 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 7 7 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 8 8 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 9 9 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 10 10 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 11 11 H "naphta-b3lyp-nodiff-sw" 1 1.008 1 atom 12 12 H "naphta-b3lyp-nodiff-sw" 1 1.008 1 atom 13 13 H "naphta-b3lyp-nodiff-sw" 1 1.008 1 atom 14 14 H "naphta-b3lyp-nodiff-sw" 1 1.008 1 atom 15 15 H "naphta-b3lyp-nodiff-sw" 1 1.008 1 atom 16 16 H "naphta-b3lyp-nodiff-sw" 1 1.008 1 atom 17 17 H "naphta-b3lyp-nodiff-sw" 1 1.008 1 atom 18 18 H "naphta-b3lyp-nodiff-sw" 1 1.008 1




0.00303 0.00000 0.01389 0.00215 0.00000 0.01086 multipole 12 2 1 0.00503 0.00092 0.00000 0.15834 0.00519 0.00000 0.00454 0.00480 0.00000 0.00065 multipole 13 4 3 0.01765 0.00348 0.00000 0.15640 0.00108 0.00000 0.00784 0.00315 0.00000 0.00676 multipole 14 5 1 0.00290 0.00478 0.00000 0.15523 0.00634 0.00000 0.00977 0.00350 0.00000 0.00343 multipole 15 6 7 0.01944 0.00261 0.00000 0.15382 0.00303 0.00000 0.01389 0.00215 0.00000 0.01086 multipole 16 7 6 0.00503 0.00092 0.00000 0.15834 0.00519 0.00000 0.00454 0.00480 0.00000 0.00065 multipole 17 9 5 0.01765 0.00348 0.00000 0.15640 0.00107 0.00000 0.00783 0.00315 0.00000 0.00676 multipole 18 10 4 0.00290 0.00479 0.00000 0.15523 0.00634 0.00000 0.00977 0.00350 0.00000 0.00343 polarize 1 1.7500 0.3900 2 5 11 polarize 2 1.7500 0.3900 1 3 12 polarize 3 1.7500 0.3900 2 4 8 polarize 4 1.7500 0.3900 3 10 13 polarize 5 1.7500 0.3900 1 9 14 polarize 6 1.7500 0.3900 7 10 15 polarize 7 1.7500 0.3900 6 8 16 polarize 8 1.7500 0.3900 3 7 9 polarize 9 1.7500 0.3900 5 8 17 polarize 10 1.7500 0.3900 4 6 18 polarize 11 0.6960 0.3900 1 polarize 12 0.6960 0.3900 2 polarize 13 0.6960 0.3900 4 polarize 14 0.6960 0.3900 5


polarize 15 0.6960 0.3900 6 polarize 16 0.6960 0.3900 7 polarize 17 0.6960 0.3900 9 polarize 18 0.6960 0.3900 10


atom 1 1 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 2 2 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 3 3 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 4 4 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 5 5 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 6 6 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 7 7 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 8 8 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 9 9 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 10 10 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 11 11 H "naphta-b3lyp-nodiff-sw" 1 1.008 1 atom 12 12 H "naphta-b3lyp-nodiff-sw" 1 1.008 1 atom 13 13 H "naphta-b3lyp-nodiff-sw" 1 1.008 1 atom 14 14 H "naphta-b3lyp-nodiff-sw" 1 1.008 1 atom 15 15 H "naphta-b3lyp-nodiff-sw" 1 1.008 1 atom 16 16 H "naphta-b3lyp-nodiff-sw" 1 1.008 1 atom 17 17 H "naphta-b3lyp-nodiff-sw" 1 1.008 1 atom 18 18 H "naphta-b3lyp-nodiff-sw" 1 1.008 1 multipole 1 2 5 0.09589 0.02984 0.00000 0.01222 0.48556 0.00000 1.49471 0.02138 0.00000 1.00915 multipole 2 3 1 0.13243 0.03044 0.00000 0.06968 0.84978 0.00000 1.53131 0.05483 0.00000 0.68153 multipole 3 8 2 0.06279 0.00177 0.00000 0.11369 0.74831 0.00000 1.26155 0.00634 0.00000 0.51324 multipole 4 3 10 0.11714 0.00784 0.00000 0.04855 0.86854 0.00000 1.54399 0.09767 0.00000 0.67545 multipole 5 1 9 0.11468 0.03572 0.00000 0.03845 0.52567 0.00000 1.47841 0.00031 0.00000 0.95274 multipole 6 7 10 0.09589 0.02984 0.00000 0.01222





Naphta-b3lyp-nodiff-sw4-H0.325_cation: atom 1 1 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 2 2 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 3 3 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 4 4 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 5 5 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 6 6 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 7 7 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 8 8 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 9 9 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 10 10 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 11 11 H "naphta-b3lyp-nodiff-sw" 1 1.008 1 atom 12 12 H "naphta-b3lyp-nodiff-sw" 1 1.008 1 atom 13 13 H "naphta-b3lyp-nodiff-sw" 1 1.008 1 atom 14 14 H "naphta-b3lyp-nodiff-sw" 1 1.008 1 atom 15 15 H "naphta-b3lyp-nodiff-sw" 1 1.008 1 atom 16 16 H "naphta-b3lyp-nodiff-sw" 1 1.008 1 atom 17 17 H "naphta-b3lyp-nodiff-sw" 1 1.008 1 atom 18 18 H "naphta-b3lyp-nodiff-sw" 1 1.008 1 multipole 1 2 5 0.06087 0.02152 0.00000 0.07489 0.31823




0.01270 0.00000 0.12963 0.01340 0.00000 0.13214 0.00070 0.00000 0.14554 multipole 13 4 3 0.06553 0.01075 0.00000 0.13955 0.01315 0.00000 0.13336 0.00001 0.00000 0.14651 multipole 14 5 1 0.07279 0.00227 0.00000 0.13026 0.02939 0.00000 0.13642 0.00012 0.00000 0.16581 multipole 15 6 7 0.05045 0.00082 0.00000 0.14187 0.02839 0.00000 0.13874 0.00109 0.00000 0.16713 multipole 16 7 6 0.08484 0.01270 0.00000 0.12963 0.01340 0.00000 0.13214 0.00070 0.00000 0.14554 multipole 17 9 5 0.06553 0.01074 0.00000 0.13955 0.01316 0.00000 0.13335 0.00001 0.00000 0.14651 multipole 18 10 4 0.07279 0.00230 0.00000 0.13026 0.02939 0.00000 0.13643 0.00012 0.00000 0.16582 polarize 1 1.7500 0.3900 2 5 11 polarize 2 1.7500 0.3900 1 3 12 polarize 3 1.7500 0.3900 2 4 8 polarize 4 1.7500 0.3900 3 10 13 polarize 5 1.7500 0.3900 1 9 14 polarize 6 1.7500 0.3900 7 10 15 polarize 7 1.7500 0.3900 6 8 16 polarize 8 1.7500 0.3900 3 7 9 polarize 9 1.7500 0.3900 5 8 17 polarize 10 1.7500 0.3900 4 6 18 polarize 11 0.6960 0.3900 1 polarize 12 0.6960 0.3900 2 polarize 13 0.6960 0.3900 4 polarize 14 0.6960 0.3900 5 polarize 15 0.6960 0.3900 6 polarize 16 0.6960 0.3900 7 polarize 17 0.6960 0.3900 9 polarize 18 0.6960 0.3900 10


Naphta-b3lyp-nodiff-sw4-H0.325_neutral: atom 1 1 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 2 2 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 3 3 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 4 4 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 5 5 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 6 6 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 7 7 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 8 8 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 9 9 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 10 10 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 11 11 H "naphta-b3lyp-nodiff-sw" 1 1.008 1 atom 12 12 H "naphta-b3lyp-nodiff-sw" 1 1.008 1 atom 13 13 H "naphta-b3lyp-nodiff-sw" 1 1.008 1 atom 14 14 H "naphta-b3lyp-nodiff-sw" 1 1.008 1 atom 15 15 H "naphta-b3lyp-nodiff-sw" 1 1.008 1 atom 16 16 H "naphta-b3lyp-nodiff-sw" 1 1.008 1 atom 17 17 H "naphta-b3lyp-nodiff-sw" 1 1.008 1 atom 18 18 H "naphta-b3lyp-nodiff-sw" 1 1.008 1 multipole 1 2 5 0.01153 0.00684 0.00000 0.05649 0.39844 0.00000 1.25880 0.03522 0.00000 0.86036 multipole 2 3 1 0.02781 0.01309 0.00000 0.04986 0.69936 0.00000 1.24370 0.07390 0.00000 0.54434 multipole 3 8 2 0.04793 0.00189 0.00000 0.09697 0.71191 0.00000 1.18871 0.00615 0.00000 0.47680 multipole 4 3 10 0.01272 0.05107 0.00000 0.02950 0.71994 0.00000 1.25929 0.11467 0.00000 0.53935 multipole 5 1 9 0.03047 0.00173 0.00000 0.00646 0.43636 0.00000 1.24104 0.01659 0.00000 0.80468 multipole 6 7 10 0.01153 0.00684 0.00000 0.05649 0.39844 0.00000 1.25880 0.03522 0.00000 0.86036 multipole 7 8 6 0.02781




0.00362 0.00000 0.14572 multipole 18 10 4 0.03555 0.00374 0.00000 0.16077 0.01823 0.00000 0.14708 0.00101 0.00000 0.16531 polarize 1 1.7500 0.3900 2 5 11 polarize 2 1.7500 0.3900 1 3 12 polarize 3 1.7500 0.3900 2 4 8 polarize 4 1.7500 0.3900 3 10 13 polarize 5 1.7500 0.3900 1 9 14 polarize 6 1.7500 0.3900 7 10 15 polarize 7 1.7500 0.3900 6 8 16 polarize 8 1.7500 0.3900 3 7 9 polarize 9 1.7500 0.3900 5 8 17 polarize 10 1.7500 0.3900 4 6 18 polarize 11 0.6960 0.3900 1 polarize 12 0.6960 0.3900 2 polarize 13 0.6960 0.3900 4 polarize 14 0.6960 0.3900 5 polarize 15 0.6960 0.3900 6 polarize 16 0.6960 0.3900 7 polarize 17 0.6960 0.3900 9 polarize 18 0.6960 0.3900 10

Naphta-b3lyp-nodiff-sw4-H0.65_anion: atom 1 1 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 2 2 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 3 3 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 4 4 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 5 5 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 6 6 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 7 7 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 8 8 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 9 9 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 10 10 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 11 11 H "naphta-b3lyp-nodiff-sw" 1 1.008 1 atom 12 12 H "naphta-b3lyp-nodiff-sw" 1 1.008 1 atom 13 13 H "naphta-b3lyp-nodiff-sw" 1 1.008 1 atom 14 14 H "naphta-b3lyp-nodiff-sw" 1 1.008 1 atom 15 15 H "naphta-b3lyp-nodiff-sw" 1 1.008 1 atom 16 16 H "naphta-b3lyp-nodiff-sw" 1 1.008 1 atom 17 17 H "naphta-b3lyp-nodiff-sw" 1 1.008 1 atom 18 18 H "naphta-b3lyp-nodiff-sw" 1 1.008 1 multipole 1 2 5 0.55973 0.01298 0.00000 0.71413 0.47732 0.00000 1.50056 0.02232 0.00000 1.02324 multipole 2 3 1 0.48679 0.57163 0.00000 0.35007




multipole 13 4 3 0.67431 0.00084 0.00000 0.22299 0.03443 0.00000 0.54260 0.01070 0.00000 0.57703 multipole 14 5 1 0.64240 0.00905 0.00000 0.22912 0.04806 0.00000 0.49805 0.00220 0.00000 0.54611 multipole 15 6 7 0.68163 0.00605 0.00000 0.21016 0.07600 0.00000 0.52041 0.00307 0.00000 0.59641 multipole 16 7 6 0.64104 0.00453 0.00000 0.24092 0.01638 0.00000 0.52062 0.01352 0.00000 0.53700 multipole 17 9 5 0.67431 0.00083 0.00000 0.22299 0.03451 0.00000 0.54252 0.01071 0.00000 0.57703 multipole 18 10 4 0.64240 0.00907 0.00000 0.22912 0.04808 0.00000 0.49803 0.00221 0.00000 0.54611 polarize 1 1.7500 0.3900 2 5 11 polarize 2 1.7500 0.3900 1 3 12 polarize 3 1.7500 0.3900 2 4 8 polarize 4 1.7500 0.3900 3 10 13 polarize 5 1.7500 0.3900 1 9 14 polarize 6 1.7500 0.3900 7 10 15 polarize 7 1.7500 0.3900 6 8 16 polarize 8 1.7500 0.3900 3 7 9 polarize 9 1.7500 0.3900 5 8 17 polarize 10 1.7500 0.3900 4 6 18 polarize 11 0.6960 0.3900 1 polarize 12 0.6960 0.3900 2 polarize 13 0.6960 0.3900 4 polarize 14 0.6960 0.3900 5 polarize 15 0.6960 0.3900 6 polarize 16 0.6960 0.3900 7 polarize 17 0.6960 0.3900 9 polarize 18 0.6960 0.3900 10



atom 1 1 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 2 2 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 3 3 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 4 4 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 5 5 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 6 6 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 7 7 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 8 8 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 9 9 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 10 10 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 11 11 H "naphta-b3lyp-nodiff-sw" 1 1.008 1 atom 12 12 H "naphta-b3lyp-nodiff-sw" 1 1.008 1 atom 13 13 H "naphta-b3lyp-nodiff-sw" 1 1.008 1 atom 14 14 H "naphta-b3lyp-nodiff-sw" 1 1.008 1 atom 15 15 H "naphta-b3lyp-nodiff-sw" 1 1.008 1 atom 16 16 H "naphta-b3lyp-nodiff-sw" 1 1.008 1 atom 17 17 H "naphta-b3lyp-nodiff-sw" 1 1.008 1 atom 18 18 H "naphta-b3lyp-nodiff-sw" 1 1.008 1 multipole 1 2 5 0.66812 0.00922 0.00000 0.71594 0.33362 0.00000 1.11662 0.03047 0.00000 0.78300 multipole 2 3 1 0.64445 0.56178 0.00000 0.35749 0.70639 0.00000 1.04953 0.17551 0.00000 0.34314 multipole 3 8 2 0.06335 0.00337 0.00000 0.05562 0.61256 0.00000 1.23004 0.00812 0.00000 0.61748 multipole 4 3 10 0.66718 0.59390 0.00000 0.37676 0.69802 0.00000 1.04334 0.19098 0.00000 0.34532 multipole 5 1 9 0.64505 0.01933 0.00000 0.67301 0.35680 0.00000 1.12568 0.01497 0.00000 0.76888 multipole 6 7 10 0.66812 0.00922 0.00000 0.71594 0.33362 0.00000 1.11662 0.03047 0.00000 0.78300 multipole 7 8 6 0.64445 0.56178 0.00000 0.35749 0.70639 0.00000 1.04953 0.17551 0.00000 0.34314




0.08794 0.00000 0.35688 0.00151 0.00000 0.44482 polarize 1 1.7500 0.3900 2 5 11 polarize 2 1.7500 0.3900 1 3 12 polarize 3 1.7500 0.3900 2 4 8 polarize 4 1.7500 0.3900 3 10 13 polarize 5 1.7500 0.3900 1 9 14 polarize 6 1.7500 0.3900 7 10 15 polarize 7 1.7500 0.3900 6 8 16 polarize 8 1.7500 0.3900 3 7 9 polarize 9 1.7500 0.3900 5 8 17 polarize 10 1.7500 0.3900 4 6 18 polarize 11 0.6960 0.3900 1 polarize 12 0.6960 0.3900 2 polarize 13 0.6960 0.3900 4 polarize 14 0.6960 0.3900 5 polarize 15 0.6960 0.3900 6 polarize 16 0.6960 0.3900 7 polarize 17 0.6960 0.3900 9 polarize 18 0.6960 0.3900 10

Naphta-b3lyp-nodiff-sw4-H0.65_neutral: atom 1 1 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 2 2 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 3 3 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 4 4 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 5 5 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 6 6 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 7 7 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 8 8 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 9 9 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 10 10 C "naphta-b3lyp-nodiff-sw" 6 12.011 3 atom 11 11 H "naphta-b3lyp-nodiff-sw" 1 1.008 1 atom 12 12 H "naphta-b3lyp-nodiff-sw" 1 1.008 1 atom 13 13 H "naphta-b3lyp-nodiff-sw" 1 1.008 1 atom 14 14 H "naphta-b3lyp-nodiff-sw" 1 1.008 1 atom 15 15 H "naphta-b3lyp-nodiff-sw" 1 1.008 1 atom 16 16 H "naphta-b3lyp-nodiff-sw" 1 1.008 1 atom 17 17 H "naphta-b3lyp-nodiff-sw" 1 1.008 1 atom 18 18 H "naphta-b3lyp-nodiff-sw" 1 1.008 1 multipole 1 2 5 0.61226 0.01474 0.00000 0.71806 0.40591 0.00000 1.30540 0.02232 0.00000 0.89949 multipole 2 3 1 0.56092 0.57910 0.00000 0.34362 0.84368 0.00000 1.30688 0.18696 0.00000 0.46320




0.00000 0.43692 0.00654 0.00000 0.52142 multipole 14 5 1 0.58420 0.00125 0.00000 0.25739 0.07259 0.00000 0.41919 0.00281 0.00000 0.49178 multipole 15 6 7 0.62424 0.00437 0.00000 0.23660 0.09995 0.00000 0.43812 0.00196 0.00000 0.53807 multipole 16 7 6 0.57979 0.00327 0.00000 0.26720 0.06574 0.00000 0.41759 0.00884 0.00000 0.48333 multipole 17 9 5 0.61390 0.00587 0.00000 0.24809 0.08459 0.00000 0.43684 0.00654 0.00000 0.52143 multipole 18 10 4 0.58420 0.00123 0.00000 0.25739 0.07262 0.00000 0.41915 0.00281 0.00000 0.49177 polarize 1 1.7500 0.3900 2 5 11 polarize 2 1.7500 0.3900 1 3 12 polarize 3 1.7500 0.3900 2 4 8 polarize 4 1.7500 0.3900 3 10 13 polarize 5 1.7500 0.3900 1 9 14 polarize 6 1.7500 0.3900 7 10 15 polarize 7 1.7500 0.3900 6 8 16 polarize 8 1.7500 0.3900 3 7 9 polarize 9 1.7500 0.3900 5 8 17 polarize 10 1.7500 0.3900 4 6 18 polarize 11 0.6960 0.3900 1 polarize 12 0.6960 0.3900 2 polarize 13 0.6960 0.3900 4 polarize 14 0.6960 0.3900 5 polarize 15 0.6960 0.3900 6 polarize 16 0.6960 0.3900 7 polarize 17 0.6960 0.3900 9 polarize 18 0.6960 0.3900 10

Naphta-b2plyp-diff-sw0-H0.325_anion:

atom 1 1 C "naphta-b2plyp-diff-s" 6 12.011 3 atom 2 2 C "naphta-b2plyp-diff-s" 6 12.011 3 atom 3 3 C "naphta-b2plyp-diff-s" 6 12.011 3 atom 4 4 C "naphta-b2plyp-diff-s" 6 12.011 3


atom 5 5 C "naphta-b2plyp-diff-s" 6 12.011 3 atom 6 6 C "naphta-b2plyp-diff-s" 6 12.011 3 atom 7 7 C "naphta-b2plyp-diff-s" 6 12.011 3 atom 8 8 C "naphta-b2plyp-diff-s" 6 12.011 3 atom 9 9 C "naphta-b2plyp-diff-s" 6 12.011 3 atom 10 10 C "naphta-b2plyp-diff-s" 6 12.011 3 atom 11 11 H "naphta-b2plyp-diff-s" 1 1.008 1 atom 12 12 H "naphta-b2plyp-diff-s" 1 1.008 1 atom 13 13 H "naphta-b2plyp-diff-s" 1 1.008 1 atom 14 14 H "naphta-b2plyp-diff-s" 1 1.008 1 atom 15 15 H "naphta-b2plyp-diff-s" 1 1.008 1 atom 16 16 H "naphta-b2plyp-diff-s" 1 1.008 1 atom 17 17 H "naphta-b2plyp-diff-s" 1 1.008 1 atom 18 18 H "naphta-b2plyp-diff-s" 1 1.008 1 multipole 1 2 5 2.40611 1.59115 0.00000 6.72220 5.01172 0.00000 9.98110 3.07092 0.00000 14.99282 multipole 2 3 1 0.23129 0.98261 0.00000 1.42097 3.92369 0.00000 1.33154 10.12374 0.00000 2.59215 multipole 3 8 2 2.45078 0.00525 0.00000 1.36863 3.84549 0.00000 0.26414 0.25493 0.00000 4.10963 multipole 4 3 10 0.09527 1.13928 0.00000 1.14806 3.95534 0.00000 1.80647 10.70526 0.00000 2.14887 multipole 5 1 9 0.20305 0.76201 0.00000 0.60543 6.97893 0.00000 0.84519 1.18673 0.00000 6.13374 multipole 6 7 10 2.40611 1.59115 0.00000 6.72220 5.01172 0.00000 9.98110 3.07092 0.00000 14.99282 multipole 7 8 6 0.23129 0.98261 0.00000 1.42097 3.92369 0.00000 1.33154 10.12374 0.00000 2.59215 multipole 8 3 7 2.45078 0.00525 0.00000 1.36863 3.84549


0.00000 0.26414 0.25493 0.00000 4.10963 multipole 9 8 5 0.09527 1.13928 0.00000 1.14806 3.95534 0.00000 1.80647 10.70526 0.00000 2.14887 multipole 10 4 6 0.20305 0.76201 0.00000 0.60543 6.97893 0.00000 0.84519 1.18673 0.00000 6.13374 multipole 11 1 2 0.01821 0.04330 0.00000 0.06846 0.03448 0.00000 0.04077 0.03325 0.00000 0.07525 multipole 12 2 1 0.01563 0.06416 0.00000 0.10508 0.01185 0.00000 0.03210 0.04496 0.00000 0.04395 multipole 13 4 3 0.03453 0.06700 0.00000 0.10959 0.00912 0.00000 0.03319 0.04415 0.00000 0.04231 multipole 14 5 1 0.01688 0.03898 0.00000 0.07929 0.03014 0.00000 0.03576 0.03060 0.00000 0.06590 multipole 15 6 7 0.01821 0.04330 0.00000 0.06846 0.03448 0.00000 0.04077 0.03325 0.00000 0.07525 multipole 16 7 6 0.01563 0.06416 0.00000 0.10508 0.01185 0.00000 0.03210 0.04496 0.00000 0.04395 multipole 17 9 5 0.03453 0.06698 0.00000 0.10959 0.00912 0.00000 0.03319 0.04414 0.00000 0.04231 multipole 18 10 4 0.01688 0.03889 0.00000 0.07929 0.03013 0.00000 0.03577 0.03052 0.00000 0.06590


polarize 1 1.7500 0.3900 2 5 11 polarize 2 1.7500 0.3900 1 3 12 polarize 3 1.7500 0.3900 2 4 8 polarize 4 1.7500 0.3900 3 10 13 polarize 5 1.7500 0.3900 1 9 14 polarize 6 1.7500 0.3900 7 10 15 polarize 7 1.7500 0.3900 6 8 16 polarize 8 1.7500 0.3900 3 7 9 polarize 9 1.7500 0.3900 5 8 17 polarize 10 1.7500 0.3900 4 6 18 polarize 11 0.6960 0.3900 1 polarize 12 0.6960 0.3900 2 polarize 13 0.6960 0.3900 4 polarize 14 0.6960 0.3900 5 polarize 15 0.6960 0.3900 6 polarize 16 0.6960 0.3900 7 polarize 17 0.6960 0.3900 9 polarize 18 0.6960 0.3900 10

Naphta-b2plyp-diff-sw0-H0.325_cation:

atom 1 1 C "naphta-b2plyp-diff-s" 6 12.011 3 atom 2 2 C "naphta-b2plyp-diff-s" 6 12.011 3 atom 3 3 C "naphta-b2plyp-diff-s" 6 12.011 3 atom 4 4 C "naphta-b2plyp-diff-s" 6 12.011 3 atom 5 5 C "naphta-b2plyp-diff-s" 6 12.011 3 atom 6 6 C "naphta-b2plyp-diff-s" 6 12.011 3 atom 7 7 C "naphta-b2plyp-diff-s" 6 12.011 3 atom 8 8 C "naphta-b2plyp-diff-s" 6 12.011 3 atom 9 9 C "naphta-b2plyp-diff-s" 6 12.011 3 atom 10 10 C "naphta-b2plyp-diff-s" 6 12.011 3 atom 11 11 H "naphta-b2plyp-diff-s" 1 1.008 1 atom 12 12 H "naphta-b2plyp-diff-s" 1 1.008 1 atom 13 13 H "naphta-b2plyp-diff-s" 1 1.008 1 atom 14 14 H "naphta-b2plyp-diff-s" 1 1.008 1 atom 15 15 H "naphta-b2plyp-diff-s" 1 1.008 1 atom 16 16 H "naphta-b2plyp-diff-s" 1 1.008 1 atom 17 17 H "naphta-b2plyp-diff-s" 1 1.008 1 atom 18 18 H "naphta-b2plyp-diff-s" 1 1.008 1 multipole 1 2 5 2.64074 1.80121 0.00000 7.95181 4.88961 0.00000 12.61188 2.95392 0.00000 17.50149 multipole 2 3 1 0.08890 0.79286 0.00000 1.24984 3.11455 0.00000 0.25357 12.78677 0.00000 2.86098 multipole 3 8 2 2.81479 0.27840 0.00000 2.08960 7.45079




0.02838 0.00000 0.12483 0.01424 0.00000 0.01590 0.02262 0.00000 0.03014 multipole 15 6 7 0.08862 0.02951 0.00000 0.11656 0.01840 0.00000 0.02040 0.02293 0.00000 0.03880 multipole 16 7 6 0.07449 0.02894 0.00000 0.14567 0.00080 0.00000 0.01169 0.01787 0.00000 0.01089 multipole 17 9 5 0.05191 0.03200 0.00000 0.14676 0.00144 0.00000 0.01390 0.01836 0.00000 0.01246 multipole 18 10 4 0.10074 0.02841 0.00000 0.12483 0.01424 0.00000 0.01590 0.02265 0.00000 0.03014 polarize 1 1.7500 0.3900 2 5 11 polarize 2 1.7500 0.3900 1 3 12 polarize 3 1.7500 0.3900 2 4 8 polarize 4 1.7500 0.3900 3 10 13 polarize 5 1.7500 0.3900 1 9 14 polarize 6 1.7500 0.3900 7 10 15 polarize 7 1.7500 0.3900 6 8 16 polarize 8 1.7500 0.3900 3 7 9 polarize 9 1.7500 0.3900 5 8 17 polarize 10 1.7500 0.3900 4 6 18 polarize 11 0.6960 0.3900 1 polarize 12 0.6960 0.3900 2 polarize 13 0.6960 0.3900 4 polarize 14 0.6960 0.3900 5 polarize 15 0.6960 0.3900 6 polarize 16 0.6960 0.3900 7 polarize 17 0.6960 0.3900 9 polarize 18 0.6960 0.3900 10

Naphta-b2plyp-diff-sw0-H0.325_neutral：

atom 1 1 C "naphta-b2plyp-diff-s" 6 12.011 3 atom 2 2 C "naphta-b2plyp-diff-s" 6 12.011 3 atom 3 3 C "naphta-b2plyp-diff-s" 6 12.011 3 atom 4 4 C "naphta-b2plyp-diff-s" 6 12.011 3 atom 5 5 C "naphta-b2plyp-diff-s" 6 12.011 3 atom 6 6 C "naphta-b2plyp-diff-s" 6 12.011 3 atom 7 7 C "naphta-b2plyp-diff-s" 6 12.011 3


atom 8 8 C "naphta-b2plyp-diff-s" 6 12.011 3 atom 9 9 C "naphta-b2plyp-diff-s" 6 12.011 3 atom 10 10 C "naphta-b2plyp-diff-s" 6 12.011 3 atom 11 11 H "naphta-b2plyp-diff-s" 1 1.008 1 atom 12 12 H "naphta-b2plyp-diff-s" 1 1.008 1 atom 13 13 H "naphta-b2plyp-diff-s" 1 1.008 1 atom 14 14 H "naphta-b2plyp-diff-s" 1 1.008 1 atom 15 15 H "naphta-b2plyp-diff-s" 1 1.008 1 atom 16 16 H "naphta-b2plyp-diff-s" 1 1.008 1 atom 17 17 H "naphta-b2plyp-diff-s" 1 1.008 1 atom 18 18 H "naphta-b2plyp-diff-s" 1 1.008 1 multipole 1 2 5 2.43547 1.75066 0.00000 7.19698 5.13986 0.00000 11.45673 3.10328 0.00000 16.59659 multipole 2 3 1 0.10587 0.78346 0.00000 1.00672 3.69672 0.00000 0.96370 10.92794 0.00000 2.73302 multipole 3 8 2 2.44080 0.28393 0.00000 2.00230 5.69930 0.00000 1.00559 0.47801 0.00000 4.69371 multipole 4 3 10 0.04430 0.81175 0.00000 0.84078 3.63975 0.00000 1.32110 11.11652 0.00000 2.31865 multipole 5 1 9 0.09510 0.98651 0.00000 0.57952 6.95132 0.00000 0.43555 1.30481 0.00000 6.51577 multipole 6 7 10 2.43547 1.75066 0.00000 7.19698 5.13986 0.00000 11.45673 3.10328 0.00000 16.59659 multipole 7 8 6 0.10587 0.78346 0.00000 1.00672 3.69672 0.00000 0.96370 10.92794 0.00000 2.73302 multipole 8 3 7 2.44080 0.28393 0.00000 2.00230 5.69930 0.00000 1.00559 0.47801 0.00000 4.69371 multipole 9 8 5 0.04430


0.81175 0.00000 0.84078 3.63975 0.00000 1.32110 11.11652 0.00000 2.31865 multipole 10 4 6 0.09510 0.98651 0.00000 0.57952 6.95132 0.00000 0.43555 1.30481 0.00000 6.51577 multipole 11 1 2 0.05271 0.03926 0.00000 0.09586 0.02539 0.00000 0.02913 0.02998 0.00000 0.05452 multipole 12 2 1 0.02958 0.04062 0.00000 0.12937 0.00369 0.00000 0.02007 0.02657 0.00000 0.02376 multipole 13 4 3 0.00899 0.04417 0.00000 0.13142 0.00244 0.00000 0.02213 0.02705 0.00000 0.02457 multipole 14 5 1 0.06005 0.03732 0.00000 0.10450 0.02131 0.00000 0.02463 0.02924 0.00000 0.04594 multipole 15 6 7 0.05271 0.03926 0.00000 0.09586 0.02539 0.00000 0.02913 0.02998 0.00000 0.05452 multipole 16 7 6 0.02958 0.04062 0.00000 0.12937 0.00369 0.00000 0.02007 0.02657 0.00000 0.02376 multipole 17 9 5 0.00899 0.04416 0.00000 0.13142 0.00244 0.00000 0.02213 0.02704 0.00000 0.02457 multipole 18 10 4 0.06005 0.03735 0.00000 0.10450 0.02131 0.00000 0.02463 0.02926 0.00000 0.04594 polarize 1 1.7500 0.3900 2 5 11 polarize 2 1.7500 0.3900 1 3 12 polarize 3 1.7500 0.3900 2 4 8


polarize 4 1.7500 0.3900 3 10 13 polarize 5 1.7500 0.3900 1 9 14 polarize 6 1.7500 0.3900 7 10 15 polarize 7 1.7500 0.3900 6 8 16 polarize 8 1.7500 0.3900 3 7 9 polarize 9 1.7500 0.3900 5 8 17 polarize 10 1.7500 0.3900 4 6 18 polarize 11 0.6960 0.3900 1 polarize 12 0.6960 0.3900 2 polarize 13 0.6960 0.3900 4 polarize 14 0.6960 0.3900 5 polarize 15 0.6960 0.3900 6 polarize 16 0.6960 0.3900 7 polarize 17 0.6960 0.3900 9 polarize 18 0.6960 0.3900 10


atom 1 1 C "naphta-b2plyp-diff-s" 6 12.011 3 atom 2 2 C "naphta-b2plyp-diff-s" 6 12.011 3 atom 3 3 C "naphta-b2plyp-diff-s" 6 12.011 3 atom 4 4 C "naphta-b2plyp-diff-s" 6 12.011 3 atom 5 5 C "naphta-b2plyp-diff-s" 6 12.011 3 atom 6 6 C "naphta-b2plyp-diff-s" 6 12.011 3 atom 7 7 C "naphta-b2plyp-diff-s" 6 12.011 3 atom 8 8 C "naphta-b2plyp-diff-s" 6 12.011 3 atom 9 9 C "naphta-b2plyp-diff-s" 6 12.011 3 atom 10 10 C "naphta-b2plyp-diff-s" 6 12.011 3 atom 11 11 H "naphta-b2plyp-diff-s" 1 1.008 1 atom 12 12 H "naphta-b2plyp-diff-s" 1 1.008 1 atom 13 13 H "naphta-b2plyp-diff-s" 1 1.008 1 atom 14 14 H "naphta-b2plyp-diff-s" 1 1.008 1 atom 15 15 H "naphta-b2plyp-diff-s" 1 1.008 1 atom 16 16 H "naphta-b2plyp-diff-s" 1 1.008 1 atom 17 17 H "naphta-b2plyp-diff-s" 1 1.008 1 atom 18 18 H "naphta-b2plyp-diff-s" 1 1.008 1 multipole 1 2 5 2.36642 1.57693 0.00000 6.75478 4.99507 0.00000 9.98145 3.09761 0.00000 14.97652 multipole 2 3 1 0.16547 0.88194 0.00000 1.42029 4.10294 0.00000 1.37542 10.14392 0.00000 2.72752 multipole 3 8 2 2.45079 0.00525 0.00000 1.36862 3.84548 0.00000 0.26413 0.25493 0.00000 4.10961 multipole 4 3 10 0.03365





Naphta-b2plyp-diff-sw0-H0.65_cation: atom 1 1 C "naphta-b2plyp-diff-s" 6 12.011 3 atom 2 2 C "naphta-b2plyp-diff-s" 6 12.011 3 atom 3 3 C "naphta-b2plyp-diff-s" 6 12.011 3 atom 4 4 C "naphta-b2plyp-diff-s" 6 12.011 3 atom 5 5 C "naphta-b2plyp-diff-s" 6 12.011 3 atom 6 6 C "naphta-b2plyp-diff-s" 6 12.011 3 atom 7 7 C "naphta-b2plyp-diff-s" 6 12.011 3 atom 8 8 C "naphta-b2plyp-diff-s" 6 12.011 3 atom 9 9 C "naphta-b2plyp-diff-s" 6 12.011 3


atom 10 10 C "naphta-b2plyp-diff-s" 6 12.011 3 atom 11 11 H "naphta-b2plyp-diff-s" 1 1.008 1 atom 12 12 H "naphta-b2plyp-diff-s" 1 1.008 1 atom 13 13 H "naphta-b2plyp-diff-s" 1 1.008 1 atom 14 14 H "naphta-b2plyp-diff-s" 1 1.008 1 atom 15 15 H "naphta-b2plyp-diff-s" 1 1.008 1 atom 16 16 H "naphta-b2plyp-diff-s" 1 1.008 1 atom 17 17 H "naphta-b2plyp-diff-s" 1 1.008 1 atom 18 18 H "naphta-b2plyp-diff-s" 1 1.008 1 multipole 1 2 5 2.59678 1.78863 0.00000 7.98600 4.87731 0.00000 12.61037 2.97759 0.00000 17.48768 multipole 2 3 1 0.04299 0.73381 0.00000 1.25730 3.21171 0.00000 0.27264 12.80886 0.00000 2.93907 multipole 3 8 2 2.81480 0.27840 0.00000 2.08958 7.45077 0.00000 1.75954 0.46778 0.00000 5.69123 multipole 4 3 10 0.09890 0.77789 0.00000 1.09312 3.17446 0.00000 0.64128 12.98571 0.00000 2.53318 multipole 5 1 9 0.07829 1.02341 0.00000 0.71221 8.46854 0.00000 0.78128 1.50873 0.00000 7.68726 multipole 6 7 10 2.59678 1.78863 0.00000 7.98600 4.87731 0.00000 12.61037 2.97759 0.00000 17.48768 multipole 7 8 6 0.04299 0.73381 0.00000 1.25730 3.21171 0.00000 0.27264 12.80886 0.00000 2.93907 multipole 8 3 7 2.81480 0.27840 0.00000 2.08958 7.45077 0.00000 1.75954 0.46778 0.00000 5.69123 multipole 9 8 5 0.09890 0.77789 0.00000 1.09312 3.17446


0.00000 0.64128 12.98571 0.00000 2.53318 multipole 10 4 6 0.07829 1.02341 0.00000 0.71221 8.46854 0.00000 0.78128 1.50873 0.00000 7.68726 multipole 11 1 2 0.04467 0.01660 0.00000 0.15800 0.00020 0.00000 0.01254 0.01358 0.00000 0.01274 multipole 12 2 1 0.02801 0.00641 0.00000 0.17391 0.03036 0.00000 0.01607 0.02023 0.00000 0.01429 multipole 13 4 3 0.01500 0.01100 0.00000 0.16850 0.03116 0.00000 0.02241 0.02594 0.00000 0.00875 multipole 14 5 1 0.06011 0.01721 0.00000 0.16305 0.00404 0.00000 0.00815 0.01414 0.00000 0.00411 multipole 15 6 7 0.04467 0.01660 0.00000 0.15800 0.00020 0.00000 0.01254 0.01358 0.00000 0.01274 multipole 16 7 6 0.02801 0.00641 0.00000 0.17391 0.03036 0.00000 0.01607 0.02023 0.00000 0.01429 multipole 17 9 5 0.01500 0.01097 0.00000 0.16850 0.03115 0.00000 0.02240 0.02592 0.00000 0.00875 multipole 18 10 4 0.06011 0.01725 0.00000 0.16305 0.00404 0.00000 0.00815 0.01417 0.00000 0.00411 polarize 1 1.7500 0.3900 2 5 11 polarize 2 1.7500 0.3900 1 3 12 polarize 3 1.7500 0.3900 2 4 8 polarize 4 1.7500 0.3900 3 10 13 polarize 5 1.7500 0.3900 1 9 14


polarize 6 1.7500 0.3900 7 10 15 polarize 7 1.7500 0.3900 6 8 16 polarize 8 1.7500 0.3900 3 7 9 polarize 9 1.7500 0.3900 5 8 17 polarize 10 1.7500 0.3900 4 6 18 polarize 11 0.6960 0.3900 1 polarize 12 0.6960 0.3900 2 polarize 13 0.6960 0.3900 4 polarize 14 0.6960 0.3900 5 polarize 15 0.6960 0.3900 6 polarize 16 0.6960 0.3900 7 polarize 17 0.6960 0.3900 9 polarize 18 0.6960 0.3900 10

Naphta-b2plyp-diff-sw0-H0.65_neutral: atom 1 1 C "naphta-b2plyp-diff-s" 6 12.011 3 atom 2 2 C "naphta-b2plyp-diff-s" 6 12.011 3 atom 3 3 C "naphta-b2plyp-diff-s" 6 12.011 3 atom 4 4 C "naphta-b2plyp-diff-s" 6 12.011 3 atom 5 5 C "naphta-b2plyp-diff-s" 6 12.011 3 atom 6 6 C "naphta-b2plyp-diff-s" 6 12.011 3 atom 7 7 C "naphta-b2plyp-diff-s" 6 12.011 3 atom 8 8 C "naphta-b2plyp-diff-s" 6 12.011 3 atom 9 9 C "naphta-b2plyp-diff-s" 6 12.011 3 atom 10 10 C "naphta-b2plyp-diff-s" 6 12.011 3 atom 11 11 H "naphta-b2plyp-diff-s" 1 1.008 1 atom 12 12 H "naphta-b2plyp-diff-s" 1 1.008 1 atom 13 13 H "naphta-b2plyp-diff-s" 1 1.008 1 atom 14 14 H "naphta-b2plyp-diff-s" 1 1.008 1 atom 15 15 H "naphta-b2plyp-diff-s" 1 1.008 1 atom 16 16 H "naphta-b2plyp-diff-s" 1 1.008 1 atom 17 17 H "naphta-b2plyp-diff-s" 1 1.008 1 atom 18 18 H "naphta-b2plyp-diff-s" 1 1.008 1 multipole 1 2 5 2.39325 1.73849 0.00000 7.23085 5.12543 0.00000 11.45559 3.12634 0.00000 16.58102 multipole 2 3 1 0.05121 0.70566 0.00000 1.00997 3.83117 0.00000 0.99341 10.94949 0.00000 2.83776 multipole 3 8 2 2.44080 0.28393 0.00000 2.00229 5.69928 0.00000 1.00560 0.47801 0.00000 4.69368 multipole 4 3 10 0.09210 0.74038 0.00000 0.83715 3.77413




0.02677 0.00000 0.13464 0.00707 0.00000 0.02367 0.02113 0.00000 0.03074 multipole 16 7 6 0.02604 0.00465 0.00000 0.15900 0.02377 0.00000 0.02478 0.02146 0.00000 0.00101 multipole 17 9 5 0.03785 0.00898 0.00000 0.15429 0.02600 0.00000 0.03174 0.02784 0.00000 0.00574 multipole 18 10 4 0.02142 0.02675 0.00000 0.13999 0.00299 0.00000 0.01920 0.02137 0.00000 0.02219 polarize 1 1.7500 0.3900 2 5 11 polarize 2 1.7500 0.3900 1 3 12 polarize 3 1.7500 0.3900 2 4 8 polarize 4 1.7500 0.3900 3 10 13 polarize 5 1.7500 0.3900 1 9 14 polarize 6 1.7500 0.3900 7 10 15 polarize 7 1.7500 0.3900 6 8 16 polarize 8 1.7500 0.3900 3 7 9 polarize 9 1.7500 0.3900 5 8 17 polarize 10 1.7500 0.3900 4 6 18 polarize 11 0.6960 0.3900 1 polarize 12 0.6960 0.3900 2 polarize 13 0.6960 0.3900 4 polarize 14 0.6960 0.3900 5 polarize 15 0.6960 0.3900 6 polarize 16 0.6960 0.3900 7 polarize 17 0.6960 0.3900 9 polarize 18 0.6960 0.3900 10

Naphta-b2plyp-diff-sw4-H0.325_anion: atom 1 1 C "naphta-b2plyp-diff-s" 6 12.011 3 atom 2 2 C "naphta-b2plyp-diff-s" 6 12.011 3 atom 3 3 C "naphta-b2plyp-diff-s" 6 12.011 3 atom 4 4 C "naphta-b2plyp-diff-s" 6 12.011 3 atom 5 5 C "naphta-b2plyp-diff-s" 6 12.011 3 atom 6 6 C "naphta-b2plyp-diff-s" 6 12.011 3 atom 7 7 C "naphta-b2plyp-diff-s" 6 12.011 3 atom 8 8 C "naphta-b2plyp-diff-s" 6 12.011 3 atom 9 9 C "naphta-b2plyp-diff-s" 6 12.011 3 atom 10 10 C "naphta-b2plyp-diff-s" 6 12.011 3 atom 11 11 H "naphta-b2plyp-diff-s" 1 1.008 1 atom 12 12 H "naphta-b2plyp-diff-s" 1 1.008 1


atom 13 13 H "naphta-b2plyp-diff-s" 1 1.008 1 atom 14 14 H "naphta-b2plyp-diff-s" 1 1.008 1 atom 15 15 H "naphta-b2plyp-diff-s" 1 1.008 1 atom 16 16 H "naphta-b2plyp-diff-s" 1 1.008 1 atom 17 17 H "naphta-b2plyp-diff-s" 1 1.008 1 atom 18 18 H "naphta-b2plyp-diff-s" 1 1.008 1 multipole 1 2 5 0.08319 0.03939 0.00000 0.00841 0.62428 0.00000 1.78236 0.00451 0.00000 1.15808 multipole 2 3 1 0.11963 0.02132 0.00000 0.06961 0.94602 0.00000 1.70257 0.05137 0.00000 0.75655 multipole 3 8 2 0.05327 0.00171 0.00000 0.11259 0.77445 0.00000 1.32053 0.00632 0.00000 0.54608 multipole 4 3 10 0.10375 0.01774 0.00000 0.04773 0.96317 0.00000 1.71281 0.09479 0.00000 0.74964 multipole 5 1 9 0.10315 0.04596 0.00000 0.04398 0.66850 0.00000 1.77200 0.02793 0.00000 1.10350 multipole 6 7 10 0.08319 0.03939 0.00000 0.00841 0.62428 0.00000 1.78236 0.00451 0.00000 1.15808 multipole 7 8 6 0.11963 0.02132 0.00000 0.06961 0.94602 0.00000 1.70257 0.05137 0.00000 0.75655 multipole 8 3 7 0.05327 0.00171 0.00000 0.11259 0.77445 0.00000 1.32053 0.00632 0.00000 0.54608 multipole 9 8 5 0.10375 0.01774 0.00000 0.04773 0.96317 0.00000 1.71281 0.09479 0.00000 0.74964 multipole 10 4 6 0.10315


0.04596 0.00000 0.04398 0.66850 0.00000 1.77200 0.02793 0.00000 1.10350 multipole 11 1 2 0.02729 0.00740 0.00000 0.21298 0.04660 0.00000 0.23825 0.01931 0.00000 0.19165 multipole 12 2 1 0.00765 0.02579 0.00000 0.19477 0.05101 0.00000 0.20745 0.02025 0.00000 0.15644 multipole 13 4 3 0.00897 0.02266 0.00000 0.20311 0.05234 0.00000 0.21009 0.01809 0.00000 0.15775 multipole 14 5 1 0.00839 0.01158 0.00000 0.20325 0.04340 0.00000 0.23425 0.02099 0.00000 0.19085 multipole 15 6 7 0.02729 0.00740 0.00000 0.21298 0.04660 0.00000 0.23825 0.01931 0.00000 0.19165 multipole 16 7 6 0.00765 0.02579 0.00000 0.19477 0.05101 0.00000 0.20745 0.02025 0.00000 0.15644 multipole 17 9 5 0.00897 0.02263 0.00000 0.20311 0.05235 0.00000 0.21010 0.01805 0.00000 0.15775 multipole 18 10 4 0.00839 0.01164 0.00000 0.20325 0.04338 0.00000 0.23423 0.02107 0.00000 0.19085 polarize 1 1.7500 0.3900 2 5 11 polarize 2 1.7500 0.3900 1 3 12 polarize 3 1.7500 0.3900 2 4 8 polarize 4 1.7500 0.3900 3 10 13 polarize 5 1.7500 0.3900 1 9 14 polarize 6 1.7500 0.3900 7 10 15 polarize 7 1.7500 0.3900 6 8 16 polarize 8 1.7500 0.3900 3 7 9


polarize 9 1.7500 0.3900 5 8 17 polarize 10 1.7500 0.3900 4 6 18 polarize 11 0.6960 0.3900 1 polarize 12 0.6960 0.3900 2 polarize 13 0.6960 0.3900 4 polarize 14 0.6960 0.3900 5 polarize 15 0.6960 0.3900 6 polarize 16 0.6960 0.3900 7 polarize 17 0.6960 0.3900 9 polarize 18 0.6960 0.3900 10

Naphta-b2plyp-diff-sw4-H0.325_cation:

atom 1 1 C "naphta-b2plyp-diff-s" 6 12.011 3 atom 2 2 C "naphta-b2plyp-diff-s" 6 12.011 3 atom 3 3 C "naphta-b2plyp-diff-s" 6 12.011 3 atom 4 4 C "naphta-b2plyp-diff-s" 6 12.011 3 atom 5 5 C "naphta-b2plyp-diff-s" 6 12.011 3 atom 6 6 C "naphta-b2plyp-diff-s" 6 12.011 3 atom 7 7 C "naphta-b2plyp-diff-s" 6 12.011 3 atom 8 8 C "naphta-b2plyp-diff-s" 6 12.011 3 atom 9 9 C "naphta-b2plyp-diff-s" 6 12.011 3 atom 10 10 C "naphta-b2plyp-diff-s" 6 12.011 3 atom 11 11 H "naphta-b2plyp-diff-s" 1 1.008 1 atom 12 12 H "naphta-b2plyp-diff-s" 1 1.008 1 atom 13 13 H "naphta-b2plyp-diff-s" 1 1.008 1 atom 14 14 H "naphta-b2plyp-diff-s" 1 1.008 1 atom 15 15 H "naphta-b2plyp-diff-s" 1 1.008 1 atom 16 16 H "naphta-b2plyp-diff-s" 1 1.008 1 atom 17 17 H "naphta-b2plyp-diff-s" 1 1.008 1 atom 18 18 H "naphta-b2plyp-diff-s" 1 1.008 1 multipole 1 2 5 0.06162 0.02448 0.00000 0.07854 0.34294 0.00000 1.08640 0.03874 0.00000 0.74346 multipole 2 3 1 0.08006 0.01346 0.00000 0.01344 0.54231 0.00000 0.96707 0.07020 0.00000 0.42476 multipole 3 8 2 0.04633 0.00147 0.00000 0.08548 0.71119 0.00000 1.18626 0.00583 0.00000 0.47507 multipole 4 3 10 0.09540 0.05166 0.00000 0.00750 0.56550 0.00000 0.98478 0.10998 0.00000 0.41928 multipole 5 1 9 0.04390




0.00100 0.00000 0.17241 multipole 16 7 6 0.08318 0.01301 0.00000 0.12628 0.01172 0.00000 0.13796 0.00102 0.00000 0.14968 multipole 17 9 5 0.06360 0.01100 0.00000 0.13649 0.01140 0.00000 0.13914 0.00031 0.00000 0.15054 multipole 18 10 4 0.07067 0.00227 0.00000 0.12715 0.02657 0.00000 0.14441 0.00008 0.00000 0.17098 polarize 1 1.7500 0.3900 2 5 11 polarize 2 1.7500 0.3900 1 3 12 polarize 3 1.7500 0.3900 2 4 8 polarize 4 1.7500 0.3900 3 10 13 polarize 5 1.7500 0.3900 1 9 14 polarize 6 1.7500 0.3900 7 10 15 polarize 7 1.7500 0.3900 6 8 16 polarize 8 1.7500 0.3900 3 7 9 polarize 9 1.7500 0.3900 5 8 17 polarize 10 1.7500 0.3900 4 6 18 polarize 11 0.6960 0.3900 1 polarize 12 0.6960 0.3900 2 polarize 13 0.6960 0.3900 4 polarize 14 0.6960 0.3900 5 polarize 15 0.6960 0.3900 6 polarize 16 0.6960 0.3900 7 polarize 17 0.6960 0.3900 9 polarize 18 0.6960 0.3900 10

Naphta-b2plyp-diff-sw4-H0.325_neutral:

atom 1 1 C "naphta-b2plyp-diff-s" 6 12.011 3 atom 2 2 C "naphta-b2plyp-diff-s" 6 12.011 3 atom 3 3 C "naphta-b2plyp-diff-s" 6 12.011 3 atom 4 4 C "naphta-b2plyp-diff-s" 6 12.011 3 atom 5 5 C "naphta-b2plyp-diff-s" 6 12.011 3 atom 6 6 C "naphta-b2plyp-diff-s" 6 12.011 3 atom 7 7 C "naphta-b2plyp-diff-s" 6 12.011 3 atom 8 8 C "naphta-b2plyp-diff-s" 6 12.011 3 atom 9 9 C "naphta-b2plyp-diff-s" 6 12.011 3 atom 10 10 C "naphta-b2plyp-diff-s" 6 12.011 3 atom 11 11 H "naphta-b2plyp-diff-s" 1 1.008 1 atom 12 12 H "naphta-b2plyp-diff-s" 1 1.008 1 atom 13 13 H "naphta-b2plyp-diff-s" 1 1.008 1 atom 14 14 H "naphta-b2plyp-diff-s" 1 1.008 1 atom 15 15 H "naphta-b2plyp-diff-s" 1 1.008 1 atom 16 16 H "naphta-b2plyp-diff-s" 1 1.008 1


atom 17 17 H "naphta-b2plyp-diff-s" 1 1.008 1 atom 18 18 H "naphta-b2plyp-diff-s" 1 1.008 1 multipole 1 2 5 0.00974 0.01203 0.00000 0.05552 0.44603 0.00000 1.35552 0.03864 0.00000 0.90949 multipole 2 3 1 0.02555 0.01563 0.00000 0.05540 0.74522 0.00000 1.32672 0.07092 0.00000 0.58150 multipole 3 8 2 0.04798 0.00194 0.00000 0.09315 0.73731 0.00000 1.23929 0.00617 0.00000 0.50198 multipole 4 3 10 0.01028 0.05426 0.00000 0.03478 0.76605 0.00000 1.34226 0.11226 0.00000 0.57621 multipole 5 1 9 0.02890 0.00699 0.00000 0.00483 0.48495 0.00000 1.33816 0.02010 0.00000 0.85321 multipole 6 7 10 0.00974 0.01203 0.00000 0.05552 0.44603 0.00000 1.35552 0.03864 0.00000 0.90949 multipole 7 8 6 0.02555 0.01563 0.00000 0.05540 0.74522 0.00000 1.32672 0.07092 0.00000 0.58150 multipole 8 3 7 0.04798 0.00194 0.00000 0.09315 0.73731 0.00000 1.23929 0.00617 0.00000 0.50198 multipole 9 8 5 0.01028 0.05426 0.00000 0.03478 0.76605 0.00000 1.34226 0.11226 0.00000 0.57621 multipole 10 4 6 0.02890 0.00699 0.00000 0.00483 0.48495 0.00000 1.33816 0.02010 0.00000 0.85321


multipole 11 1 2 0.01294 0.00053 0.00000 0.16889 0.00849 0.00000 0.16824 0.00164 0.00000 0.17673 multipole 12 2 1 0.04703 0.01817 0.00000 0.15659 0.00841 0.00000 0.16121 0.00723 0.00000 0.15280 multipole 13 4 3 0.02895 0.01580 0.00000 0.16600 0.00932 0.00000 0.16334 0.00613 0.00000 0.15402 multipole 14 5 1 0.03355 0.00329 0.00000 0.15821 0.00976 0.00000 0.16551 0.00003 0.00000 0.17527 multipole 15 6 7 0.01294 0.00053 0.00000 0.16889 0.00849 0.00000 0.16824 0.00164 0.00000 0.17673 multipole 16 7 6 0.04703 0.01817 0.00000 0.15659 0.00841 0.00000 0.16121 0.00723 0.00000 0.15280 multipole 17 9 5 0.02895 0.01578 0.00000 0.16600 0.00931 0.00000 0.16333 0.00613 0.00000 0.15402 multipole 18 10 4 0.03355 0.00332 0.00000 0.15821 0.00976 0.00000 0.16550 -0.00004 0.00000 0.17526 polarize 1 1.7500 0.3900 2 5 11 polarize 2 1.7500 0.3900 1 3 12 polarize 3 1.7500 0.3900 2 4 8 polarize 4 1.7500 0.3900 3 10 13 polarize 5 1.7500 0.3900 1 9 14 polarize 6 1.7500 0.3900 7 10 15 polarize 7 1.7500 0.3900 6 8 16 polarize 8 1.7500 0.3900 3 7 9 polarize 9 1.7500 0.3900 5 8 17 polarize 10 1.7500 0.3900 4 6 18 polarize 11 0.6960 0.3900 1 polarize 12 0.6960 0.3900 2 polarize 13 0.6960 0.3900 4


polarize 14 0.6960 0.3900 5 polarize 15 0.6960 0.3900 6 polarize 16 0.6960 0.3900 7 polarize 17 0.6960 0.3900 9 polarize 18 0.6960 0.3900 10


atom 1 1 C "naphta-b2plyp-diff-s" 6 12.011 3 atom 2 2 C "naphta-b2plyp-diff-s" 6 12.011 3 atom 3 3 C "naphta-b2plyp-diff-s" 6 12.011 3 atom 4 4 C "naphta-b2plyp-diff-s" 6 12.011 3 atom 5 5 C "naphta-b2plyp-diff-s" 6 12.011 3 atom 6 6 C "naphta-b2plyp-diff-s" 6 12.011 3 atom 7 7 C "naphta-b2plyp-diff-s" 6 12.011 3 atom 8 8 C "naphta-b2plyp-diff-s" 6 12.011 3 atom 9 9 C "naphta-b2plyp-diff-s" 6 12.011 3 atom 10 10 C "naphta-b2plyp-diff-s" 6 12.011 3 atom 11 11 H "naphta-b2plyp-diff-s" 1 1.008 1 atom 12 12 H "naphta-b2plyp-diff-s" 1 1.008 1 atom 13 13 H "naphta-b2plyp-diff-s" 1 1.008 1 atom 14 14 H "naphta-b2plyp-diff-s" 1 1.008 1 atom 15 15 H "naphta-b2plyp-diff-s" 1 1.008 1 atom 16 16 H "naphta-b2plyp-diff-s" 1 1.008 1 atom 17 17 H "naphta-b2plyp-diff-s" 1 1.008 1 atom 18 18 H "naphta-b2plyp-diff-s" 1 1.008 1 multipole 1 2 5 0.57177 0.01518 0.00000 0.71494 0.53843 0.00000 1.63210 0.01882 0.00000 1.09367 multipole 2 3 1 0.49504 0.57546 0.00000 0.35062 1.01944 0.00000 1.63182 0.18850 0.00000 0.61238 multipole 3 8 2 0.05585 0.00350 0.00000 0.04092 0.67902 0.00000 1.39057 0.00858 0.00000 0.71155 multipole 4 3 10 0.51920 0.60833 0.00000 0.37068 1.00404 0.00000 1.61453 0.20460 0.00000 0.61049 multipole 5 1 9 0.54715 0.02652 0.00000 0.67116 0.56821 0.00000 1.65380 0.00115 0.00000 1.08559 multipole 6 7 10 0.57177




0.02394 0.00000 0.60506 multipole 17 9 5 0.68254 0.00609 0.00000 0.22331 0.03303 0.00000 0.67652 0.02111 0.00000 0.64349 multipole 18 10 4 0.65890 0.02186 0.00000 0.22147 0.06520 0.00000 0.74785 0.02006 0.00000 0.68265 polarize 1 1.7500 0.3900 2 5 11 polarize 2 1.7500 0.3900 1 3 12 polarize 3 1.7500 0.3900 2 4 8 polarize 4 1.7500 0.3900 3 10 13 polarize 5 1.7500 0.3900 1 9 14 polarize 6 1.7500 0.3900 7 10 15 polarize 7 1.7500 0.3900 6 8 16 polarize 8 1.7500 0.3900 3 7 9 polarize 9 1.7500 0.3900 5 8 17 polarize 10 1.7500 0.3900 4 6 18 polarize 11 0.6960 0.3900 1 polarize 12 0.6960 0.3900 2 polarize 13 0.6960 0.3900 4 polarize 14 0.6960 0.3900 5 polarize 15 0.6960 0.3900 6 polarize 16 0.6960 0.3900 7 polarize 17 0.6960 0.3900 9 polarize 18 0.6960 0.3900 10

Naphta-b2plyp-diff-sw4-H0.65_cation: atom 1 1 C "naphta-b2plyp-diff-s" 6 12.011 3 atom 2 2 C "naphta-b2plyp-diff-s" 6 12.011 3 atom 3 3 C "naphta-b2plyp-diff-s" 6 12.011 3 atom 4 4 C "naphta-b2plyp-diff-s" 6 12.011 3 atom 5 5 C "naphta-b2plyp-diff-s" 6 12.011 3 atom 6 6 C "naphta-b2plyp-diff-s" 6 12.011 3 atom 7 7 C "naphta-b2plyp-diff-s" 6 12.011 3 atom 8 8 C "naphta-b2plyp-diff-s" 6 12.011 3 atom 9 9 C "naphta-b2plyp-diff-s" 6 12.011 3 atom 10 10 C "naphta-b2plyp-diff-s" 6 12.011 3 atom 11 11 H "naphta-b2plyp-diff-s" 1 1.008 1 atom 12 12 H "naphta-b2plyp-diff-s" 1 1.008 1 atom 13 13 H "naphta-b2plyp-diff-s" 1 1.008 1 atom 14 14 H "naphta-b2plyp-diff-s" 1 1.008 1 atom 15 15 H "naphta-b2plyp-diff-s" 1 1.008 1 atom 16 16 H "naphta-b2plyp-diff-s" 1 1.008 1 atom 17 17 H "naphta-b2plyp-diff-s" 1 1.008 1 atom 18 18 H "naphta-b2plyp-diff-s" 1 1.008 1 multipole 1 2 5 0.67201 0.01160 0.00000 0.72377






polarize 18 0.6960 0.3900 10

Naphta-b2plyp-diff-sw4-H0.65_neutral:

atom 1 1 C "naphta-b2plyp-diff-s" 6 12.011 3 atom 2 2 C "naphta-b2plyp-diff-s" 6 12.011 3 atom 3 3 C "naphta-b2plyp-diff-s" 6 12.011 3 atom 4 4 C "naphta-b2plyp-diff-s" 6 12.011 3 atom 5 5 C "naphta-b2plyp-diff-s" 6 12.011 3 atom 6 6 C "naphta-b2plyp-diff-s" 6 12.011 3 atom 7 7 C "naphta-b2plyp-diff-s" 6 12.011 3 atom 8 8 C "naphta-b2plyp-diff-s" 6 12.011 3 atom 9 9 C "naphta-b2plyp-diff-s" 6 12.011 3 atom 10 10 C "naphta-b2plyp-diff-s" 6 12.011 3 atom 11 11 H "naphta-b2plyp-diff-s" 1 1.008 1 atom 12 12 H "naphta-b2plyp-diff-s" 1 1.008 1 atom 13 13 H "naphta-b2plyp-diff-s" 1 1.008 1 atom 14 14 H "naphta-b2plyp-diff-s" 1 1.008 1 atom 15 15 H "naphta-b2plyp-diff-s" 1 1.008 1 atom 16 16 H "naphta-b2plyp-diff-s" 1 1.008 1 atom 17 17 H "naphta-b2plyp-diff-s" 1 1.008 1 atom 18 18 H "naphta-b2plyp-diff-s" 1 1.008 1 multipole 1 2 5 0.61849 0.01846 0.00000 0.72381 0.43137 0.00000 1.36359 0.02241 0.00000 0.93222 multipole 2 3 1 0.56756 0.58624 0.00000 0.34373 0.87182 0.00000 1.35807 0.18973 0.00000 0.48625 multipole 3 8 2 0.05691 0.00370 0.00000 0.05304 0.65673 0.00000 1.32464 0.00840 0.00000 0.66791 multipole 4 3 10 0.59059 0.61886 0.00000 0.36304 0.86008 0.00000 1.34740 0.20566 0.00000 0.48732 multipole 5 1 9 0.59486 0.00806 0.00000 0.68078 0.45720 0.00000 1.37752 0.00644 0.00000 0.92032 multipole 6 7 10 0.61849 0.01846 0.00000 0.72381 0.43137 0.00000 1.36359 0.02241 0.00000 0.93222




0.06008 0.00000 0.49205 0.00886 0.00000 0.55213 multipole 18 10 4 0.59117 0.00309 0.00000 0.26118 0.04454 0.00000 0.48354 0.00221 0.00000 0.52808 polarize 1 1.7500 0.3900 2 5 11 polarize 2 1.7500 0.3900 1 3 12 polarize 3 1.7500 0.3900 2 4 8 polarize 4 1.7500 0.3900 3 10 13 polarize 5 1.7500 0.3900 1 9 14 polarize 6 1.7500 0.3900 7 10 15 polarize 7 1.7500 0.3900 6 8 16 polarize 8 1.7500 0.3900 3 7 9 polarize 9 1.7500 0.3900 5 8 17 polarize 10 1.7500 0.3900 4 6 18 polarize 11 0.6960 0.3900 1 polarize 12 0.6960 0.3900 2 polarize 13 0.6960 0.3900 4 polarize 14 0.6960 0.3900 5 polarize 15 0.6960 0.3900 6 polarize 16 0.6960 0.3900 7 polarize 17 0.6960 0.3900 9 polarize 18 0.6960 0.3900 10

Naphta-b2plyp-nodiff-sw0-H0.325_anion:

atom 1 1 C "naphta-b2plyp-nodiff" 6 12.011 3 atom 2 2 C "naphta-b2plyp-nodiff" 6 12.011 3 atom 3 3 C "naphta-b2plyp-nodiff" 6 12.011 3 atom 4 4 C "naphta-b2plyp-nodiff" 6 12.011 3 atom 5 5 C "naphta-b2plyp-nodiff" 6 12.011 3 atom 6 6 C "naphta-b2plyp-nodiff" 6 12.011 3 atom 7 7 C "naphta-b2plyp-nodiff" 6 12.011 3 atom 8 8 C "naphta-b2plyp-nodiff" 6 12.011 3 atom 9 9 C "naphta-b2plyp-nodiff" 6 12.011 3 atom 10 10 C "naphta-b2plyp-nodiff" 6 12.011 3 atom 11 11 H "naphta-b2plyp-nodiff" 1 1.008 1 atom 12 12 H "naphta-b2plyp-nodiff" 1 1.008 1 atom 13 13 H "naphta-b2plyp-nodiff" 1 1.008 1 atom 14 14 H "naphta-b2plyp-nodiff" 1 1.008 1 atom 15 15 H "naphta-b2plyp-nodiff" 1 1.008 1 atom 16 16 H "naphta-b2plyp-nodiff" 1 1.008 1 atom 17 17 H "naphta-b2plyp-nodiff" 1 1.008 1 atom 18 18 H "naphta-b2plyp-nodiff" 1 1.008 1 multipole 1 2 5 0.06033 0.06993 0.00000 0.00273 0.04088 0.00000 0.39728






Naphta-b2plyp-nodiff-sw0-H0.325_cation:

atom 1 1 C "naphta-b2plyp-nodiff" 6 12.011 3 atom 2 2 C "naphta-b2plyp-nodiff" 6 12.011 3 atom 3 3 C "naphta-b2plyp-nodiff" 6 12.011 3 atom 4 4 C "naphta-b2plyp-nodiff" 6 12.011 3 atom 5 5 C "naphta-b2plyp-nodiff" 6 12.011 3 atom 6 6 C "naphta-b2plyp-nodiff" 6 12.011 3 atom 7 7 C "naphta-b2plyp-nodiff" 6 12.011 3 atom 8 8 C "naphta-b2plyp-nodiff" 6 12.011 3 atom 9 9 C "naphta-b2plyp-nodiff" 6 12.011 3 atom 10 10 C "naphta-b2plyp-nodiff" 6 12.011 3 atom 11 11 H "naphta-b2plyp-nodiff" 1 1.008 1 atom 12 12 H "naphta-b2plyp-nodiff" 1 1.008 1 atom 13 13 H "naphta-b2plyp-nodiff" 1 1.008 1 atom 14 14 H "naphta-b2plyp-nodiff" 1 1.008 1 atom 15 15 H "naphta-b2plyp-nodiff" 1 1.008 1 atom 16 16 H "naphta-b2plyp-nodiff" 1 1.008 1 atom 17 17 H "naphta-b2plyp-nodiff" 1 1.008 1 atom 18 18 H "naphta-b2plyp-nodiff" 1 1.008 1 multipole 1 2 5 0.04895 0.02619 0.00000 0.03337 0.10229 0.00000 0.02829 0.04703 0.00000 0.13058 multipole 2 3 1 0.11094 0.01826 0.00000 0.08201 0.05967 0.00000 0.08252 0.08297 0.00000 0.02285 multipole 3 8 2 0.09422 0.00168 0.00000 0.02018 0.15430 0.00000 0.14423 0.01050 0.00000 0.01007 multipole 4 3 10 0.12773 0.00326 0.00000 0.06334 0.03271 0.00000 0.05680 0.11191 0.00000 0.02409 multipole 5 1 9 0.00931 0.02077 0.00000 0.05305 0.00823 0.00000 0.04294 0.04005 0.00000 0.05117 multipole 6 7 10 0.04895 0.02619 0.00000 0.03337 0.10229 0.00000 0.02829 0.04703 0.00000 0.13058 multipole 7 8 6 0.11094




0.00000 0.01186 0.00439 0.00000 0.01938 multipole 18 10 4 0.08220 0.00025 0.00000 0.13910 0.00609 0.00000 0.01103 0.00003 0.00000 0.01712 polarize 1 1.7500 0.3900 2 5 11 polarize 2 1.7500 0.3900 1 3 12 polarize 3 1.7500 0.3900 2 4 8 polarize 4 1.7500 0.3900 3 10 13 polarize 5 1.7500 0.3900 1 9 14 polarize 6 1.7500 0.3900 7 10 15 polarize 7 1.7500 0.3900 6 8 16 polarize 8 1.7500 0.3900 3 7 9 polarize 9 1.7500 0.3900 5 8 17 polarize 10 1.7500 0.3900 4 6 18 polarize 11 0.6960 0.3900 1 polarize 12 0.6960 0.3900 2 polarize 13 0.6960 0.3900 4 polarize 14 0.6960 0.3900 5 polarize 15 0.6960 0.3900 6 polarize 16 0.6960 0.3900 7 polarize 17 0.6960 0.3900 9 polarize 18 0.6960 0.3900 10

Naphta-b2plyp-nodiff-sw0-H0.325_neutral:

atom 1 1 C "naphta-b2plyp-nodiff" 6 12.011 3 atom 2 2 C "naphta-b2plyp-nodiff" 6 12.011 3 atom 3 3 C "naphta-b2plyp-nodiff" 6 12.011 3 atom 4 4 C "naphta-b2plyp-nodiff" 6 12.011 3 atom 5 5 C "naphta-b2plyp-nodiff" 6 12.011 3 atom 6 6 C "naphta-b2plyp-nodiff" 6 12.011 3 atom 7 7 C "naphta-b2plyp-nodiff" 6 12.011 3 atom 8 8 C "naphta-b2plyp-nodiff" 6 12.011 3 atom 9 9 C "naphta-b2plyp-nodiff" 6 12.011 3 atom 10 10 C "naphta-b2plyp-nodiff" 6 12.011 3 atom 11 11 H "naphta-b2plyp-nodiff" 1 1.008 1 atom 12 12 H "naphta-b2plyp-nodiff" 1 1.008 1 atom 13 13 H "naphta-b2plyp-nodiff" 1 1.008 1 atom 14 14 H "naphta-b2plyp-nodiff" 1 1.008 1 atom 15 15 H "naphta-b2plyp-nodiff" 1 1.008 1 atom 16 16 H "naphta-b2plyp-nodiff" 1 1.008 1 atom 17 17 H "naphta-b2plyp-nodiff" 1 1.008 1 atom 18 18 H "naphta-b2plyp-nodiff" 1 1.008 1 multipole 1 2 5 0.00050 0.05869 0.00000 0.01446 0.14587 0.00000 0.21327 0.03566 0.00000 0.35914 multipole 2 3 1 0.00373




0.00078 0.00000 0.02114 multipole 13 4 3 0.02533 0.00255 0.00000 0.12376 0.01051 0.00000 0.01815 0.00181 0.00000 0.02866 multipole 14 5 1 0.03671 0.00489 0.00000 0.12323 0.01084 0.00000 0.01779 0.00368 0.00000 0.02863 multipole 15 6 7 0.02446 0.00267 0.00000 0.11737 0.01440 0.00000 0.02197 0.00209 0.00000 0.03637 multipole 16 7 6 0.03360 0.00099 0.00000 0.12992 0.00703 0.00000 0.01411 0.00078 0.00000 0.02114 multipole 17 9 5 0.02533 0.00256 0.00000 0.12376 0.01051 0.00000 0.01815 0.00181 0.00000 0.02866 multipole 18 10 4 0.03671 0.00490 0.00000 0.12323 0.01084 0.00000 0.01779 0.00369 0.00000 0.02863 polarize 1 1.7500 0.3900 2 5 11 polarize 2 1.7500 0.3900 1 3 12 polarize 3 1.7500 0.3900 2 4 8 polarize 4 1.7500 0.3900 3 10 13 polarize 5 1.7500 0.3900 1 9 14 polarize 6 1.7500 0.3900 7 10 15 polarize 7 1.7500 0.3900 6 8 16 polarize 8 1.7500 0.3900 3 7 9 polarize 9 1.7500 0.3900 5 8 17 polarize 10 1.7500 0.3900 4 6 18 polarize 11 0.6960 0.3900 1 polarize 12 0.6960 0.3900 2 polarize 13 0.6960 0.3900 4 polarize 14 0.6960 0.3900 5 polarize 15 0.6960 0.3900 6 polarize 16 0.6960 0.3900 7 polarize 17 0.6960 0.3900 9 polarize 18 0.6960 0.3900 10



atom 1 1 C "naphta-b2plyp-nodiff" 6 12.011 3 atom 2 2 C "naphta-b2plyp-nodiff" 6 12.011 3 atom 3 3 C "naphta-b2plyp-nodiff" 6 12.011 3 atom 4 4 C "naphta-b2plyp-nodiff" 6 12.011 3 atom 5 5 C "naphta-b2plyp-nodiff" 6 12.011 3 atom 6 6 C "naphta-b2plyp-nodiff" 6 12.011 3 atom 7 7 C "naphta-b2plyp-nodiff" 6 12.011 3 atom 8 8 C "naphta-b2plyp-nodiff" 6 12.011 3 atom 9 9 C "naphta-b2plyp-nodiff" 6 12.011 3 atom 10 10 C "naphta-b2plyp-nodiff" 6 12.011 3 atom 11 11 H "naphta-b2plyp-nodiff" 1 1.008 1 atom 12 12 H "naphta-b2plyp-nodiff" 1 1.008 1 atom 13 13 H "naphta-b2plyp-nodiff" 1 1.008 1 atom 14 14 H "naphta-b2plyp-nodiff" 1 1.008 1 atom 15 15 H "naphta-b2plyp-nodiff" 1 1.008 1 atom 16 16 H "naphta-b2plyp-nodiff" 1 1.008 1 atom 17 17 H "naphta-b2plyp-nodiff" 1 1.008 1 atom 18 18 H "naphta-b2plyp-nodiff" 1 1.008 1 multipole 1 2 5 0.01720 0.06931 0.00000 0.03042 0.05342 0.00000 0.39743 0.07585 0.00000 0.45085 multipole 2 3 1 0.07360 0.03473 0.00000 0.04321 0.44281 0.00000 0.76559 0.13311 0.00000 0.32278 multipole 3 8 2 0.03977 0.00221 0.00000 0.03828 0.13862 0.00000 0.14365 0.00900 0.00000 0.00503 multipole 4 3 10 0.05038 0.01826 0.00000 0.03216 0.47866 0.00000 0.79548 0.15643 0.00000 0.31682 multipole 5 1 9 0.05689 0.05909 0.00000 0.05694 0.04697 0.00000 0.30168 0.06311 0.00000 0.25471 multipole 6 7 10 0.01720 0.06931 0.00000 0.03042 0.05342 0.00000 0.39743 0.07585 0.00000 0.45085 multipole 7 8 6 0.07360 0.03473 0.00000 0.04321 0.44281 0.00000 0.76559




0.00376 0.00000 0.14650 0.00592 0.00000 0.01606 0.00276 0.00000 0.01014 polarize 1 1.7500 0.3900 2 5 11 polarize 2 1.7500 0.3900 1 3 12 polarize 3 1.7500 0.3900 2 4 8 polarize 4 1.7500 0.3900 3 10 13 polarize 5 1.7500 0.3900 1 9 14 polarize 6 1.7500 0.3900 7 10 15 polarize 7 1.7500 0.3900 6 8 16 polarize 8 1.7500 0.3900 3 7 9 polarize 9 1.7500 0.3900 5 8 17 polarize 10 1.7500 0.3900 4 6 18 polarize 11 0.6960 0.3900 1 polarize 12 0.6960 0.3900 2 polarize 13 0.6960 0.3900 4 polarize 14 0.6960 0.3900 5 polarize 15 0.6960 0.3900 6 polarize 16 0.6960 0.3900 7 polarize 17 0.6960 0.3900 9 polarize 18 0.6960 0.3900 10


atom 1 1 C "naphta-b2plyp-nodiff" 6 12.011 3 atom 2 2 C "naphta-b2plyp-nodiff" 6 12.011 3 atom 3 3 C "naphta-b2plyp-nodiff" 6 12.011 3 atom 4 4 C "naphta-b2plyp-nodiff" 6 12.011 3 atom 5 5 C "naphta-b2plyp-nodiff" 6 12.011 3 atom 6 6 C "naphta-b2plyp-nodiff" 6 12.011 3 atom 7 7 C "naphta-b2plyp-nodiff" 6 12.011 3 atom 8 8 C "naphta-b2plyp-nodiff" 6 12.011 3 atom 9 9 C "naphta-b2plyp-nodiff" 6 12.011 3 atom 10 10 C "naphta-b2plyp-nodiff" 6 12.011 3 atom 11 11 H "naphta-b2plyp-nodiff" 1 1.008 1 atom 12 12 H "naphta-b2plyp-nodiff" 1 1.008 1 atom 13 13 H "naphta-b2plyp-nodiff" 1 1.008 1 atom 14 14 H "naphta-b2plyp-nodiff" 1 1.008 1 atom 15 15 H "naphta-b2plyp-nodiff" 1 1.008 1 atom 16 16 H "naphta-b2plyp-nodiff" 1 1.008 1 atom 17 17 H "naphta-b2plyp-nodiff" 1 1.008 1 atom 18 18 H "naphta-b2plyp-nodiff" 1 1.008 1 multipole 1 2 5 0.09641 0.02615 0.00000 0.06890 0.11137 0.00000 0.03119 0.04662 0.00000 0.14256 multipole 2 3 1 0.15193 0.01135 0.00000 0.06284 0.04911 0.00000 0.07778






atom 1 1 C "naphta-b2plyp-nodiff" 6 12.011 3 atom 2 2 C "naphta-b2plyp-nodiff" 6 12.011 3


atom 3 3 C "naphta-b2plyp-nodiff" 6 12.011 3 atom 4 4 C "naphta-b2plyp-nodiff" 6 12.011 3 atom 5 5 C "naphta-b2plyp-nodiff" 6 12.011 3 atom 6 6 C "naphta-b2plyp-nodiff" 6 12.011 3 atom 7 7 C "naphta-b2plyp-nodiff" 6 12.011 3 atom 8 8 C "naphta-b2plyp-nodiff" 6 12.011 3 atom 9 9 C "naphta-b2plyp-nodiff" 6 12.011 3 atom 10 10 C "naphta-b2plyp-nodiff" 6 12.011 3 atom 11 11 H "naphta-b2plyp-nodiff" 1 1.008 1 atom 12 12 H "naphta-b2plyp-nodiff" 1 1.008 1 atom 13 13 H "naphta-b2plyp-nodiff" 1 1.008 1 atom 14 14 H "naphta-b2plyp-nodiff" 1 1.008 1 atom 15 15 H "naphta-b2plyp-nodiff" 1 1.008 1 atom 16 16 H "naphta-b2plyp-nodiff" 1 1.008 1 atom 17 17 H "naphta-b2plyp-nodiff" 1 1.008 1 atom 18 18 H "naphta-b2plyp-nodiff" 1 1.008 1 multipole 1 2 5 0.04509 0.05940 0.00000 0.02034 0.15663 0.00000 0.21540 0.03485 0.00000 0.37203 multipole 2 3 1 0.04255 0.04203 0.00000 0.10100 0.12503 0.00000 0.27738 0.17834 0.00000 0.15235 multipole 3 8 2 0.08416 0.00253 0.00000 0.01138 0.07963 0.00000 0.04055 0.00867 0.00000 0.03908 multipole 4 3 10 0.06472 0.06124 0.00000 0.08789 0.15727 0.00000 0.30648 0.19978 0.00000 0.14921 multipole 5 1 9 0.01634 0.06514 0.00000 0.08932 0.03719 0.00000 0.13290 0.04495 0.00000 0.09571 multipole 6 7 10 0.04509 0.05940 0.00000 0.02034 0.15663 0.00000 0.21540 0.03485 0.00000 0.37203 multipole 7 8 6 0.04255 0.04203 0.00000 0.10100 0.12503 0.00000 0.27738 0.17834 0.00000 0.15235 multipole 8 3 7 0.08416




0.00000 0.00816 0.00401 0.00000 0.00084 polarize 1 1.7500 0.3900 2 5 11 polarize 2 1.7500 0.3900 1 3 12 polarize 3 1.7500 0.3900 2 4 8 polarize 4 1.7500 0.3900 3 10 13 polarize 5 1.7500 0.3900 1 9 14 polarize 6 1.7500 0.3900 7 10 15 polarize 7 1.7500 0.3900 6 8 16 polarize 8 1.7500 0.3900 3 7 9 polarize 9 1.7500 0.3900 5 8 17 polarize 10 1.7500 0.3900 4 6 18 polarize 11 0.6960 0.3900 1 polarize 12 0.6960 0.3900 2 polarize 13 0.6960 0.3900 4 polarize 14 0.6960 0.3900 5 polarize 15 0.6960 0.3900 6 polarize 16 0.6960 0.3900 7 polarize 17 0.6960 0.3900 9 polarize 18 0.6960 0.3900 10


atom 1 1 C "naphta-b2plyp-nodiff" 6 12.011 3 atom 2 2 C "naphta-b2plyp-nodiff" 6 12.011 3 atom 3 3 C "naphta-b2plyp-nodiff" 6 12.011 3 atom 4 4 C "naphta-b2plyp-nodiff" 6 12.011 3 atom 5 5 C "naphta-b2plyp-nodiff" 6 12.011 3 atom 6 6 C "naphta-b2plyp-nodiff" 6 12.011 3 atom 7 7 C "naphta-b2plyp-nodiff" 6 12.011 3 atom 8 8 C "naphta-b2plyp-nodiff" 6 12.011 3 atom 9 9 C "naphta-b2plyp-nodiff" 6 12.011 3 atom 10 10 C "naphta-b2plyp-nodiff" 6 12.011 3 atom 11 11 H "naphta-b2plyp-nodiff" 1 1.008 1 atom 12 12 H "naphta-b2plyp-nodiff" 1 1.008 1 atom 13 13 H "naphta-b2plyp-nodiff" 1 1.008 1 atom 14 14 H "naphta-b2plyp-nodiff" 1 1.008 1 atom 15 15 H "naphta-b2plyp-nodiff" 1 1.008 1 atom 16 16 H "naphta-b2plyp-nodiff" 1 1.008 1 atom 17 17 H "naphta-b2plyp-nodiff" 1 1.008 1 atom 18 18 H "naphta-b2plyp-nodiff" 1 1.008 1 multipole 1 2 5 0.08196 0.03259 0.00000 0.03469 0.49799 0.00000 1.53923 0.02059 0.00000 1.04124 multipole 2 3 1 0.12423 0.01290 0.00000 0.05915 0.88142 0.00000 1.58615 0.06324 0.00000 0.70473 multipole 3 8 2 0.05500




0.00871 0.00000 0.15127 multipole 14 5 1 0.00466 0.00602 0.00000 0.19076 0.00232 0.00000 0.16646 0.00279 0.00000 0.16878 multipole 15 6 7 0.02305 0.00194 0.00000 0.19951 0.00127 0.00000 0.17025 0.00093 0.00000 0.17152 multipole 16 7 6 0.00751 0.02297 0.00000 0.18981 0.02548 0.00000 0.17464 0.01063 0.00000 0.14916 multipole 17 9 5 0.00882 0.01990 0.00000 0.19776 0.02638 0.00000 0.17765 0.00871 0.00000 0.15127 multipole 18 10 4 0.00466 0.00606 0.00000 0.19076 0.00232 0.00000 0.16647 0.00280 0.00000 0.16879 polarize 1 1.7500 0.3900 2 5 11 polarize 2 1.7500 0.3900 1 3 12 polarize 3 1.7500 0.3900 2 4 8 polarize 4 1.7500 0.3900 3 10 13 polarize 5 1.7500 0.3900 1 9 14 polarize 6 1.7500 0.3900 7 10 15 polarize 7 1.7500 0.3900 6 8 16 polarize 8 1.7500 0.3900 3 7 9 polarize 9 1.7500 0.3900 5 8 17 polarize 10 1.7500 0.3900 4 6 18 polarize 11 0.6960 0.3900 1 polarize 12 0.6960 0.3900 2 polarize 13 0.6960 0.3900 4 polarize 14 0.6960 0.3900 5 polarize 15 0.6960 0.3900 6 polarize 16 0.6960 0.3900 7 polarize 17 0.6960 0.3900 9 polarize 18 0.6960 0.3900 10


atom 1 1 C "naphta-b2plyp-nodiff" 6 12.011 3 atom 2 2 C "naphta-b2plyp-nodiff" 6 12.011 3 atom 3 3 C "naphta-b2plyp-nodiff" 6 12.011 3 atom 4 4 C "naphta-b2plyp-nodiff" 6 12.011 3 atom 5 5 C "naphta-b2plyp-nodiff" 6 12.011 3


atom 6 6 C "naphta-b2plyp-nodiff" 6 12.011 3 atom 7 7 C "naphta-b2plyp-nodiff" 6 12.011 3 atom 8 8 C "naphta-b2plyp-nodiff" 6 12.011 3 atom 9 9 C "naphta-b2plyp-nodiff" 6 12.011 3 atom 10 10 C "naphta-b2plyp-nodiff" 6 12.011 3 atom 11 11 H "naphta-b2plyp-nodiff" 1 1.008 1 atom 12 12 H "naphta-b2plyp-nodiff" 1 1.008 1 atom 13 13 H "naphta-b2plyp-nodiff" 1 1.008 1 atom 14 14 H "naphta-b2plyp-nodiff" 1 1.008 1 atom 15 15 H "naphta-b2plyp-nodiff" 1 1.008 1 atom 16 16 H "naphta-b2plyp-nodiff" 1 1.008 1 atom 17 17 H "naphta-b2plyp-nodiff" 1 1.008 1 atom 18 18 H "naphta-b2plyp-nodiff" 1 1.008 1 multipole 1 2 5 0.06183 0.02443 0.00000 0.08069 0.33733 0.00000 1.07597 0.03876 0.00000 0.73864 multipole 2 3 1 0.08009 0.01490 0.00000 0.01241 0.54063 0.00000 0.96364 0.07124 0.00000 0.42301 multipole 3 8 2 0.04683 0.00146 0.00000 0.08507 0.71600 0.00000 1.19746 0.00580 0.00000 0.48146 multipole 4 3 10 0.09538 0.05303 0.00000 0.00850 0.56375 0.00000 0.98119 0.11099 0.00000 0.41744 multipole 5 1 9 0.04417 0.02915 0.00000 0.03054 0.37227 0.00000 1.05229 0.02244 0.00000 0.68002 multipole 6 7 10 0.06183 0.02443 0.00000 0.08069 0.33733 0.00000 1.07597 0.03876 0.00000 0.73864 multipole 7 8 6 0.08009 0.01490 0.00000 0.01241 0.54063 0.00000 0.96364 0.07124 0.00000 0.42301 multipole 8 3 7 0.04683 0.00146 0.00000 0.08507 0.71600 0.00000 1.19746


0.00580 0.00000 0.48146 multipole 9 8 5 0.09538 0.05303 0.00000 0.00850 0.56375 0.00000 0.98119 0.11099 0.00000 0.41744 multipole 10 4 6 0.04417 0.02915 0.00000 0.03054 0.37227 0.00000 1.05229 0.02244 0.00000 0.68002 multipole 11 1 2 0.04790 0.00093 0.00000 0.13896 0.02781 0.00000 0.14310 0.00116 0.00000 0.17091 multipole 12 2 1 0.08319 0.01295 0.00000 0.12585 0.01427 0.00000 0.13498 0.00080 0.00000 0.14925 multipole 13 4 3 0.06367 0.01097 0.00000 0.13601 0.01392 0.00000 0.13611 0.00013 0.00000 0.15003 multipole 14 5 1 0.07061 0.00219 0.00000 0.12699 0.02909 0.00000 0.14060 0.00021 0.00000 0.16969 multipole 15 6 7 0.04790 0.00093 0.00000 0.13896 0.02781 0.00000 0.14310 0.00116 0.00000 0.17091 multipole 16 7 6 0.08319 0.01295 0.00000 0.12585 0.01427 0.00000 0.13498 0.00080 0.00000 0.14925 multipole 17 9 5 0.06367 0.01095 0.00000 0.13601 0.01393 0.00000 0.13611 0.00013 0.00000 0.15004 multipole 18 10 4 0.07061 0.00222 0.00000 0.12699 0.02909 0.00000 0.14060 0.00021 0.00000 0.16969 polarize 1 1.7500 0.3900 2 5 11


polarize 2 1.7500 0.3900 1 3 12 polarize 3 1.7500 0.3900 2 4 8 polarize 4 1.7500 0.3900 3 10 13 polarize 5 1.7500 0.3900 1 9 14 polarize 6 1.7500 0.3900 7 10 15 polarize 7 1.7500 0.3900 6 8 16 polarize 8 1.7500 0.3900 3 7 9 polarize 9 1.7500 0.3900 5 8 17 polarize 10 1.7500 0.3900 4 6 18 polarize 11 0.6960 0.3900 1 polarize 12 0.6960 0.3900 2 polarize 13 0.6960 0.3900 4 polarize 14 0.6960 0.3900 5 polarize 15 0.6960 0.3900 6 polarize 16 0.6960 0.3900 7 polarize 17 0.6960 0.3900 9 polarize 18 0.6960 0.3900 10


atom 1 1 C "naphta-b2plyp-nodiff" 6 12.011 3 atom 2 2 C "naphta-b2plyp-nodiff" 6 12.011 3 atom 3 3 C "naphta-b2plyp-nodiff" 6 12.011 3 atom 4 4 C "naphta-b2plyp-nodiff" 6 12.011 3 atom 5 5 C "naphta-b2plyp-nodiff" 6 12.011 3 atom 6 6 C "naphta-b2plyp-nodiff" 6 12.011 3 atom 7 7 C "naphta-b2plyp-nodiff" 6 12.011 3 atom 8 8 C "naphta-b2plyp-nodiff" 6 12.011 3 atom 9 9 C "naphta-b2plyp-nodiff" 6 12.011 3 atom 10 10 C "naphta-b2plyp-nodiff" 6 12.011 3 atom 11 11 H "naphta-b2plyp-nodiff" 1 1.008 1 atom 12 12 H "naphta-b2plyp-nodiff" 1 1.008 1 atom 13 13 H "naphta-b2plyp-nodiff" 1 1.008 1 atom 14 14 H "naphta-b2plyp-nodiff" 1 1.008 1 atom 15 15 H "naphta-b2plyp-nodiff" 1 1.008 1 atom 16 16 H "naphta-b2plyp-nodiff" 1 1.008 1 atom 17 17 H "naphta-b2plyp-nodiff" 1 1.008 1 atom 18 18 H "naphta-b2plyp-nodiff" 1 1.008 1 multipole 1 2 5 0.00968 0.01160 0.00000 0.06264 0.41591 0.00000 1.29681 0.03628 0.00000 0.88090 multipole 2 3 1 0.02593 0.02023 0.00000 0.05104 0.71893 0.00000 1.28112 0.07520 0.00000 0.56219 multipole 3 8 2 0.04868 0.00194 0.00000 0.09270 0.73050 0.00000 1.22903




0.01847 0.00000 0.15187 0.00084 0.00000 0.17034 multipole 15 6 7 0.01344 0.00016 0.00000 0.16691 0.01731 0.00000 0.15447 0.00074 0.00000 0.17178 multipole 16 7 6 0.04718 0.01725 0.00000 0.15492 0.00080 0.00000 0.15068 0.00468 0.00000 0.14988 multipole 17 9 5 0.02926 0.01486 0.00000 0.16414 0.00145 0.00000 0.15261 0.00358 0.00000 0.15116 multipole 18 10 4 0.03390 0.00368 0.00000 0.15637 0.01847 0.00000 0.15187 0.00085 0.00000 0.17034 polarize 1 1.7500 0.3900 2 5 11 polarize 2 1.7500 0.3900 1 3 12 polarize 3 1.7500 0.3900 2 4 8 polarize 4 1.7500 0.3900 3 10 13 polarize 5 1.7500 0.3900 1 9 14 polarize 6 1.7500 0.3900 7 10 15 polarize 7 1.7500 0.3900 6 8 16 polarize 8 1.7500 0.3900 3 7 9 polarize 9 1.7500 0.3900 5 8 17 polarize 10 1.7500 0.3900 4 6 18 polarize 11 0.6960 0.3900 1 polarize 12 0.6960 0.3900 2 polarize 13 0.6960 0.3900 4 polarize 14 0.6960 0.3900 5 polarize 15 0.6960 0.3900 6 polarize 16 0.6960 0.3900 7 polarize 17 0.6960 0.3900 9 polarize 18 0.6960 0.3900 10


atom 1 1 C "naphta-b2plyp-nodiff" 6 12.011 3 atom 2 2 C "naphta-b2plyp-nodiff" 6 12.011 3 atom 3 3 C "naphta-b2plyp-nodiff" 6 12.011 3 atom 4 4 C "naphta-b2plyp-nodiff" 6 12.011 3 atom 5 5 C "naphta-b2plyp-nodiff" 6 12.011 3 atom 6 6 C "naphta-b2plyp-nodiff" 6 12.011 3 atom 7 7 C "naphta-b2plyp-nodiff" 6 12.011 3 atom 8 8 C "naphta-b2plyp-nodiff" 6 12.011 3


atom 9 9 C "naphta-b2plyp-nodiff" 6 12.011 3 atom 10 10 C "naphta-b2plyp-nodiff" 6 12.011 3 atom 11 11 H "naphta-b2plyp-nodiff" 1 1.008 1 atom 12 12 H "naphta-b2plyp-nodiff" 1 1.008 1 atom 13 13 H "naphta-b2plyp-nodiff" 1 1.008 1 atom 14 14 H "naphta-b2plyp-nodiff" 1 1.008 1 atom 15 15 H "naphta-b2plyp-nodiff" 1 1.008 1 atom 16 16 H "naphta-b2plyp-nodiff" 1 1.008 1 atom 17 17 H "naphta-b2plyp-nodiff" 1 1.008 1 atom 18 18 H "naphta-b2plyp-nodiff" 1 1.008 1 multipole 1 2 5 0.56372 0.01529 0.00000 0.72257 0.48797 0.00000 1.53190 0.02239 0.00000 1.04393 multipole 2 3 1 0.48650 0.57822 0.00000 0.35383 0.99635 0.00000 1.58671 0.19027 0.00000 0.59036 multipole 3 8 2 0.05405 0.00356 0.00000 0.03976 0.66260 0.00000 1.36029 0.00862 0.00000 0.69769 multipole 4 3 10 0.51063 0.61100 0.00000 0.37366 0.98171 0.00000 1.57090 0.20621 0.00000 0.58919 multipole 5 1 9 0.53944 0.02645 0.00000 0.67922 0.51547 0.00000 1.54956 0.00507 0.00000 1.03409 multipole 6 7 10 0.56372 0.01529 0.00000 0.72257 0.48797 0.00000 1.53190 0.02239 0.00000 1.04393 multipole 7 8 6 0.48650 0.57822 0.00000 0.35383 0.99635 0.00000 1.58671 0.19027 0.00000 0.59036 multipole 8 3 7 0.05405 0.00356 0.00000 0.03976 0.66260 0.00000 1.36029 0.00862 0.00000 0.69769 multipole 9 8 5 0.51063 0.61100 0.00000 0.37366


0.98171 0.00000 1.57090 0.20621 0.00000 0.58919 multipole 10 4 6 0.53944 0.02645 0.00000 0.67922 0.51547 0.00000 1.54956 0.00507 0.00000 1.03409 multipole 11 1 2 0.68459 0.00674 0.00000 0.21713 0.07094 0.00000 0.53465 0.00375 0.00000 0.60559 multipole 12 2 1 0.64552 0.00436 0.00000 0.24925 0.01000 0.00000 0.53877 0.01349 0.00000 0.54877 multipole 13 4 3 0.67876 0.00062 0.00000 0.23070 0.02772 0.00000 0.56095 0.01076 0.00000 0.58867 multipole 14 5 1 0.64547 0.00972 0.00000 0.23674 0.04348 0.00000 0.51215 0.00293 0.00000 0.55563 multipole 15 6 7 0.68459 0.00674 0.00000 0.21713 0.07094 0.00000 0.53465 0.00375 0.00000 0.60559 multipole 16 7 6 0.64552 0.00436 0.00000 0.24925 0.01000 0.00000 0.53877 0.01349 0.00000 0.54877 multipole 17 9 5 0.67876 0.00060 0.00000 0.23070 0.02780 0.00000 0.56087 0.01077 0.00000 0.58867 multipole 18 10 4 0.64547 0.00975 0.00000 0.23674 0.04349 0.00000 0.51214 0.00293 0.00000 0.55563 polarize 1 1.7500 0.3900 2 5 11 polarize 2 1.7500 0.3900 1 3 12 polarize 3 1.7500 0.3900 2 4 8



Naphta-b2plyp-nodiff-sw4-H0.65_cation：

atom 1 1 C "naphta-b2plyp-nodiff" 6 12.011 3 atom 2 2 C "naphta-b2plyp-nodiff" 6 12.011 3 atom 3 3 C "naphta-b2plyp-nodiff" 6 12.011 3 atom 4 4 C "naphta-b2plyp-nodiff" 6 12.011 3 atom 5 5 C "naphta-b2plyp-nodiff" 6 12.011 3 atom 6 6 C "naphta-b2plyp-nodiff" 6 12.011 3 atom 7 7 C "naphta-b2plyp-nodiff" 6 12.011 3 atom 8 8 C "naphta-b2plyp-nodiff" 6 12.011 3 atom 9 9 C "naphta-b2plyp-nodiff" 6 12.011 3 atom 10 10 C "naphta-b2plyp-nodiff" 6 12.011 3 atom 11 11 H "naphta-b2plyp-nodiff" 1 1.008 1 atom 12 12 H "naphta-b2plyp-nodiff" 1 1.008 1 atom 13 13 H "naphta-b2plyp-nodiff" 1 1.008 1 atom 14 14 H "naphta-b2plyp-nodiff" 1 1.008 1 atom 15 15 H "naphta-b2plyp-nodiff" 1 1.008 1 atom 16 16 H "naphta-b2plyp-nodiff" 1 1.008 1 atom 17 17 H "naphta-b2plyp-nodiff" 1 1.008 1 atom 18 18 H "naphta-b2plyp-nodiff" 1 1.008 1 multipole 1 2 5 0.67129 0.01159 0.00000 0.72444 0.34732 0.00000 1.15032 0.03193 0.00000 0.80300 multipole 2 3 1 0.65338 0.56738 0.00000 0.36240 0.71799 0.00000 1.06692 0.17925 0.00000 0.34893 multipole 3 8 2 0.05495 0.00323 0.00000 0.05580 0.64526 0.00000 1.29186 0.00809 0.00000 0.64660 multipole 4 3 10 0.67578





Naphta-b2plyp-nodiff-sw4-H0.65_neutral：

atom 1 1 C "naphta-b2plyp-nodiff" 6 12.011 3 atom 2 2 C "naphta-b2plyp-nodiff" 6 12.011 3 atom 3 3 C "naphta-b2plyp-nodiff" 6 12.011 3 atom 4 4 C "naphta-b2plyp-nodiff" 6 12.011 3 atom 5 5 C "naphta-b2plyp-nodiff" 6 12.011 3 atom 6 6 C "naphta-b2plyp-nodiff" 6 12.011 3 atom 7 7 C "naphta-b2plyp-nodiff" 6 12.011 3 atom 8 8 C "naphta-b2plyp-nodiff" 6 12.011 3 atom 9 9 C "naphta-b2plyp-nodiff" 6 12.011 3


atom 10 10 C "naphta-b2plyp-nodiff" 6 12.011 3 atom 11 11 H "naphta-b2plyp-nodiff" 1 1.008 1 atom 12 12 H "naphta-b2plyp-nodiff" 1 1.008 1 atom 13 13 H "naphta-b2plyp-nodiff" 1 1.008 1 atom 14 14 H "naphta-b2plyp-nodiff" 1 1.008 1 atom 15 15 H "naphta-b2plyp-nodiff" 1 1.008 1 atom 16 16 H "naphta-b2plyp-nodiff" 1 1.008 1 atom 17 17 H "naphta-b2plyp-nodiff" 1 1.008 1 atom 18 18 H "naphta-b2plyp-nodiff" 1 1.008 1 multipole 1 2 5 0.61603 0.01859 0.00000 0.72642 0.41802 0.00000 1.33710 0.02195 0.00000 0.91908 multipole 2 3 1 0.56501 0.58808 0.00000 0.34480 0.86173 0.00000 1.33914 0.19061 0.00000 0.47741 multipole 3 8 2 0.05605 0.00370 0.00000 0.05289 0.65306 0.00000 1.31785 0.00839 0.00000 0.66479 multipole 4 3 10 0.58797 0.62065 0.00000 0.36404 0.85025 0.00000 1.32894 0.20649 0.00000 0.47869 multipole 5 1 9 0.59247 0.00821 0.00000 0.68349 0.44349 0.00000 1.35039 0.00602 0.00000 0.90690 multipole 6 7 10 0.61603 0.01859 0.00000 0.72642 0.41802 0.00000 1.33710 0.02195 0.00000 0.91908 multipole 7 8 6 0.56501 0.58808 0.00000 0.34480 0.86173 0.00000 1.33914 0.19061 0.00000 0.47741 multipole 8 3 7 0.05605 0.00370 0.00000 0.05289 0.65306 0.00000 1.31785 0.00839 0.00000 0.66479 multipole 9 8 5 0.58797 0.62065 0.00000 0.36404 0.85025





Naphta-mp2-diff-sw0-H0.325_anion:

atom 1 1 C "naphta-mp2-diff-sw0-" 6 12.011 3 atom 2 2 C "naphta-mp2-diff-sw0-" 6 12.011 3 atom 3 3 C "naphta-mp2-diff-sw0-" 6 12.011 3 atom 4 4 C "naphta-mp2-diff-sw0-" 6 12.011 3 atom 5 5 C "naphta-mp2-diff-sw0-" 6 12.011 3 atom 6 6 C "naphta-mp2-diff-sw0-" 6 12.011 3 atom 7 7 C "naphta-mp2-diff-sw0-" 6 12.011 3 atom 8 8 C "naphta-mp2-diff-sw0-" 6 12.011 3 atom 9 9 C "naphta-mp2-diff-sw0-" 6 12.011 3 atom 10 10 C "naphta-mp2-diff-sw0-" 6 12.011 3 atom 11 11 H "naphta-mp2-diff-sw0-" 1 1.008 1 atom 12 12 H "naphta-mp2-diff-sw0-" 1 1.008 1 atom 13 13 H "naphta-mp2-diff-sw0-" 1 1.008 1 atom 14 14 H "naphta-mp2-diff-sw0-" 1 1.008 1 atom 15 15 H "naphta-mp2-diff-sw0-" 1 1.008 1 atom 16 16 H "naphta-mp2-diff-sw0-" 1 1.008 1 atom 17 17 H "naphta-mp2-diff-sw0-" 1 1.008 1 atom 18 18 H "naphta-mp2-diff-sw0-" 1 1.008 1 multipole 1 2 5 34.65761 33.55975 0.00000 99.88680 142.78148 0.00000 209.78617 94.65571 0.00000 352.56765 multipole 2 3 1 40.28515 14.67095 0.00000 25.73100 24.17416 0.00000 47.49858 77.12029 0.00000 23.32442 multipole 3 8 2 40.26537 14.92349 0.00000 177.61845 160.55230 0.00000 43.41735 4.96351 0.00000 117.13495 multipole 4 3 10 37.43143 15.85756 0.00000 32.78372 6.01508




0.43453 0.00000 0.03089 0.05619 0.00000 0.07582 0.33327 0.00000 0.13201 multipole 16 7 6 2.44230 1.76594 0.00000 0.97939 0.22091 0.00000 0.23687 1.43828 0.00000 0.45778 multipole 17 9 5 2.51282 1.78739 0.00000 0.97606 0.20870 0.00000 0.22833 1.39622 0.00000 0.43703 multipole 18 10 4 0.67260 0.36849 0.00000 0.22794 0.14561 0.00000 0.16690 0.29638 0.00000 0.31251 polarize 1 1.7500 0.3900 2 5 11 polarize 2 1.7500 0.3900 1 3 12 polarize 3 1.7500 0.3900 2 4 8 polarize 4 1.7500 0.3900 3 10 13 polarize 5 1.7500 0.3900 1 9 14 polarize 6 1.7500 0.3900 7 10 15 polarize 7 1.7500 0.3900 6 8 16 polarize 8 1.7500 0.3900 3 7 9 polarize 9 1.7500 0.3900 5 8 17 polarize 10 1.7500 0.3900 4 6 18 polarize 11 0.6960 0.3900 1 polarize 12 0.6960 0.3900 2 polarize 13 0.6960 0.3900 4 polarize 14 0.6960 0.3900 5 polarize 15 0.6960 0.3900 6 polarize 16 0.6960 0.3900 7 polarize 17 0.6960 0.3900 9 polarize 18 0.6960 0.3900 10

Naphta-mp2-diff-sw0-H0.325_cation: atom 1 1 C "naphta-mp2-diff-sw0-" 6 12.011 3 atom 2 2 C "naphta-mp2-diff-sw0-" 6 12.011 3 atom 3 3 C "naphta-mp2-diff-sw0-" 6 12.011 3 atom 4 4 C "naphta-mp2-diff-sw0-" 6 12.011 3 atom 5 5 C "naphta-mp2-diff-sw0-" 6 12.011 3 atom 6 6 C "naphta-mp2-diff-sw0-" 6 12.011 3 atom 7 7 C "naphta-mp2-diff-sw0-" 6 12.011 3 atom 8 8 C "naphta-mp2-diff-sw0-" 6 12.011 3 atom 9 9 C "naphta-mp2-diff-sw0-" 6 12.011 3 atom 10 10 C "naphta-mp2-diff-sw0-" 6 12.011 3 atom 11 11 H "naphta-mp2-diff-sw0-" 1 1.008 1 atom 12 12 H "naphta-mp2-diff-sw0-" 1 1.008 1 atom 13 13 H "naphta-mp2-diff-sw0-" 1 1.008 1 atom 14 14 H "naphta-mp2-diff-sw0-" 1 1.008 1 atom 15 15 H "naphta-mp2-diff-sw0-" 1 1.008 1


atom 16 16 H "naphta-mp2-diff-sw0-" 1 1.008 1 atom 17 17 H "naphta-mp2-diff-sw0-" 1 1.008 1 atom 18 18 H "naphta-mp2-diff-sw0-" 1 1.008 1 multipole 1 2 5 4.52650 4.28910 0.00000 12.87515 2.65531 0.00000 20.90491 4.07171 0.00000 18.24960 multipole 2 3 1 0.73217 4.66552 0.00000 6.12257 9.90567 0.00000 1.92679 40.23534 0.00000 11.83246 multipole 3 8 2 5.81726 2.30904 0.00000 3.21241 12.41853 0.00000 3.48276 5.78714 0.00000 15.90129 multipole 4 3 10 0.16952 4.99006 0.00000 3.07664 7.38953 0.00000 0.81657 43.09585 0.00000 6.57296 multipole 5 1 9 0.65684 2.88847 0.00000 1.06591 22.68442 0.00000 2.09356 4.37188 0.00000 20.59086 multipole 6 7 10 4.52650 4.28910 0.00000 12.87515 2.65531 0.00000 20.90492 4.07171 0.00000 18.24961 multipole 7 8 6 0.73217 4.66552 0.00000 6.12257 9.90567 0.00000 1.92679 40.23534 0.00000 11.83246 multipole 8 3 7 5.81726 2.30904 0.00000 3.21241 12.41854 0.00000 3.48276 5.78714 0.00000 15.90130 multipole 9 8 5 0.16952 4.99006 0.00000 3.07664 7.38953 0.00000 0.81657 43.09585 0.00000 6.57296 multipole 10 4 6 0.65684 2.88847 0.00000 1.06591 22.68442 0.00000 2.09356


4.37188 0.00000 20.59086 multipole 11 1 2 0.13492 0.02888 0.00000 0.10550 0.01560 0.00000 0.01264 0.02437 0.00000 0.02824 multipole 12 2 1 0.13418 0.11579 0.00000 0.12798 0.00004 0.00000 0.00505 0.09106 0.00000 0.00501 multipole 13 4 3 0.10091 0.11107 0.00000 0.11692 0.00323 0.00000 0.01200 0.08395 0.00000 0.00877 multipole 14 5 1 0.05872 0.04841 0.00000 0.14543 0.00109 0.00000 0.00762 0.03796 0.00000 0.00871 multipole 15 6 7 0.13492 0.02888 0.00000 0.10550 0.01560 0.00000 0.01264 0.02437 0.00000 0.02824 multipole 16 7 6 0.13418 0.11579 0.00000 0.12798 0.00004 0.00000 0.00505 0.09106 0.00000 0.00501 multipole 17 9 5 0.10091 0.11107 0.00000 0.11692 0.00323 0.00000 0.01200 0.08395 0.00000 0.00877 multipole 18 10 4 0.05872 0.04849 0.00000 0.14543 0.00109 0.00000 0.00762 0.03802 0.00000 0.00871 polarize 1 1.7500 0.3900 2 5 11 polarize 2 1.7500 0.3900 1 3 12 polarize 3 1.7500 0.3900 2 4 8 polarize 4 1.7500 0.3900 3 10 13 polarize 5 1.7500 0.3900 1 9 14 polarize 6 1.7500 0.3900 7 10 15 polarize 7 1.7500 0.3900 6 8 16 polarize 8 1.7500 0.3900 3 7 9 polarize 9 1.7500 0.3900 5 8 17 polarize 10 1.7500 0.3900 4 6 18 polarize 11 0.6960 0.3900 1


polarize 12 0.6960 0.3900 2 polarize 13 0.6960 0.3900 4 polarize 14 0.6960 0.3900 5 polarize 15 0.6960 0.3900 6 polarize 16 0.6960 0.3900 7 polarize 17 0.6960 0.3900 9 polarize 18 0.6960 0.3900 10

Naphta-mp2-diff-sw0-H0.325_neutral: atom 1 1 C "naphta-mp2-diff-sw0-" 6 12.011 3 atom 2 2 C "naphta-mp2-diff-sw0-" 6 12.011 3 atom 3 3 C "naphta-mp2-diff-sw0-" 6 12.011 3 atom 4 4 C "naphta-mp2-diff-sw0-" 6 12.011 3 atom 5 5 C "naphta-mp2-diff-sw0-" 6 12.011 3 atom 6 6 C "naphta-mp2-diff-sw0-" 6 12.011 3 atom 7 7 C "naphta-mp2-diff-sw0-" 6 12.011 3 atom 8 8 C "naphta-mp2-diff-sw0-" 6 12.011 3 atom 9 9 C "naphta-mp2-diff-sw0-" 6 12.011 3 atom 10 10 C "naphta-mp2-diff-sw0-" 6 12.011 3 atom 11 11 H "naphta-mp2-diff-sw0-" 1 1.008 1 atom 12 12 H "naphta-mp2-diff-sw0-" 1 1.008 1 atom 13 13 H "naphta-mp2-diff-sw0-" 1 1.008 1 atom 14 14 H "naphta-mp2-diff-sw0-" 1 1.008 1 atom 15 15 H "naphta-mp2-diff-sw0-" 1 1.008 1 atom 16 16 H "naphta-mp2-diff-sw0-" 1 1.008 1 atom 17 17 H "naphta-mp2-diff-sw0-" 1 1.008 1 atom 18 18 H "naphta-mp2-diff-sw0-" 1 1.008 1 multipole 1 2 5 4.67537 5.04337 0.00000 12.57295 3.63384 0.00000 19.94351 5.29591 0.00000 16.30967 multipole 2 3 1 0.30500 5.62016 0.00000 5.09844 10.60840 0.00000 0.20126 44.32454 0.00000 10.80966 multipole 3 8 2 5.88514 0.45391 0.00000 4.15097 9.36455 0.00000 6.38804 0.87274 0.00000 15.75259 multipole 4 3 10 0.21300 5.51907 0.00000 4.85487 9.93690 0.00000 0.13491 44.34365 0.00000 9.80199 multipole 5 1 9 0.92942 3.29842 0.00000 0.52847 23.82095 0.00000 3.61590




0.00010 0.00000 0.01606 0.10079 0.00000 0.01596 multipole 17 9 5 0.06411 0.13773 0.00000 0.10674 0.00053 0.00000 0.01813 0.10330 0.00000 0.01760 multipole 18 10 4 0.05210 0.04831 0.00000 0.11134 0.01236 0.00000 0.01474 0.03841 0.00000 0.02710 polarize 1 1.7500 0.3900 2 5 11 polarize 2 1.7500 0.3900 1 3 12 polarize 3 1.7500 0.3900 2 4 8 polarize 4 1.7500 0.3900 3 10 13 polarize 5 1.7500 0.3900 1 9 14 polarize 6 1.7500 0.3900 7 10 15 polarize 7 1.7500 0.3900 6 8 16 polarize 8 1.7500 0.3900 3 7 9 polarize 9 1.7500 0.3900 5 8 17 polarize 10 1.7500 0.3900 4 6 18 polarize 11 0.6960 0.3900 1 polarize 12 0.6960 0.3900 2 polarize 13 0.6960 0.3900 4 polarize 14 0.6960 0.3900 5 polarize 15 0.6960 0.3900 6 polarize 16 0.6960 0.3900 7 polarize 17 0.6960 0.3900 9 polarize 18 0.6960 0.3900 10

Naphta-mp2-diff-sw0-H0.65_anion:

atom 1 1 C "naphta-mp2-diff-sw0-" 6 12.011 3 atom 2 2 C "naphta-mp2-diff-sw0-" 6 12.011 3 atom 3 3 C "naphta-mp2-diff-sw0-" 6 12.011 3 atom 4 4 C "naphta-mp2-diff-sw0-" 6 12.011 3 atom 5 5 C "naphta-mp2-diff-sw0-" 6 12.011 3 atom 6 6 C "naphta-mp2-diff-sw0-" 6 12.011 3 atom 7 7 C "naphta-mp2-diff-sw0-" 6 12.011 3 atom 8 8 C "naphta-mp2-diff-sw0-" 6 12.011 3 atom 9 9 C "naphta-mp2-diff-sw0-" 6 12.011 3 atom 10 10 C "naphta-mp2-diff-sw0-" 6 12.011 3 atom 11 11 H "naphta-mp2-diff-sw0-" 1 1.008 1 atom 12 12 H "naphta-mp2-diff-sw0-" 1 1.008 1 atom 13 13 H "naphta-mp2-diff-sw0-" 1 1.008 1 atom 14 14 H "naphta-mp2-diff-sw0-" 1 1.008 1 atom 15 15 H "naphta-mp2-diff-sw0-" 1 1.008 1 atom 16 16 H "naphta-mp2-diff-sw0-" 1 1.008 1 atom 17 17 H "naphta-mp2-diff-sw0-" 1 1.008 1 atom 18 18 H "naphta-mp2-diff-sw0-" 1 1.008 1




0.00000 0.05583 0.34191 0.00000 0.13448 multipole 12 2 1 4.19332 3.55106 0.00000 1.81515 1.08740 0.00000 1.18259 2.72422 0.00000 0.09519 multipole 13 4 3 4.59139 3.88472 0.00000 1.94663 1.30961 0.00000 1.31869 2.86808 0.00000 0.00908 multipole 14 5 1 0.72887 0.37800 0.00000 0.20908 0.16917 0.00000 0.14574 0.30456 0.00000 0.31491 multipole 15 6 7 1.11597 0.44417 0.00000 0.04647 0.07865 0.00000 0.05583 0.34191 0.00000 0.13448 multipole 16 7 6 4.19332 3.55106 0.00000 1.81515 1.08740 0.00000 1.18259 2.72422 0.00000 0.09519 multipole 17 9 5 4.59139 3.88424 0.00000 1.94663 1.30736 0.00000 1.31644 2.86774 0.00000 0.00908 multipole 18 10 4 0.72887 0.37768 0.00000 0.20908 0.16916 0.00000 0.14575 0.30430 0.00000 0.31491 polarize 1 1.7500 0.3900 2 5 11 polarize 2 1.7500 0.3900 1 3 12 polarize 3 1.7500 0.3900 2 4 8 polarize 4 1.7500 0.3900 3 10 13 polarize 5 1.7500 0.3900 1 9 14 polarize 6 1.7500 0.3900 7 10 15 polarize 7 1.7500 0.3900 6 8 16 polarize 8 1.7500 0.3900 3 7 9 polarize 9 1.7500 0.3900 5 8 17 polarize 10 1.7500 0.3900 4 6 18 polarize 11 0.6960 0.3900 1 polarize 12 0.6960 0.3900 2 polarize 13 0.6960 0.3900 4 polarize 14 0.6960 0.3900 5 polarize 15 0.6960 0.3900 6 polarize 16 0.6960 0.3900 7


polarize 17 0.6960 0.3900 9 polarize 18 0.6960 0.3900 10

Naphta-mp2-diff-sw0-H0.65_cation: atom 1 1 C "naphta-mp2-diff-sw0-" 6 12.011 3 atom 2 2 C "naphta-mp2-diff-sw0-" 6 12.011 3 atom 3 3 C "naphta-mp2-diff-sw0-" 6 12.011 3 atom 4 4 C "naphta-mp2-diff-sw0-" 6 12.011 3 atom 5 5 C "naphta-mp2-diff-sw0-" 6 12.011 3 atom 6 6 C "naphta-mp2-diff-sw0-" 6 12.011 3 atom 7 7 C "naphta-mp2-diff-sw0-" 6 12.011 3 atom 8 8 C "naphta-mp2-diff-sw0-" 6 12.011 3 atom 9 9 C "naphta-mp2-diff-sw0-" 6 12.011 3 atom 10 10 C "naphta-mp2-diff-sw0-" 6 12.011 3 atom 11 11 H "naphta-mp2-diff-sw0-" 1 1.008 1 atom 12 12 H "naphta-mp2-diff-sw0-" 1 1.008 1 atom 13 13 H "naphta-mp2-diff-sw0-" 1 1.008 1 atom 14 14 H "naphta-mp2-diff-sw0-" 1 1.008 1 atom 15 15 H "naphta-mp2-diff-sw0-" 1 1.008 1 atom 16 16 H "naphta-mp2-diff-sw0-" 1 1.008 1 atom 17 17 H "naphta-mp2-diff-sw0-" 1 1.008 1 atom 18 18 H "naphta-mp2-diff-sw0-" 1 1.008 1 multipole 1 2 5 4.48351 4.27613 0.00000 12.90888 2.66522 0.00000 20.89872 4.09540 0.00000 18.23350 multipole 2 3 1 0.62594 4.53262 0.00000 6.16706 10.09823 0.00000 1.86910 40.34253 0.00000 11.96733 multipole 3 8 2 5.81726 2.30904 0.00000 3.21242 12.41852 0.00000 3.48275 5.78713 0.00000 15.90127 multipole 4 3 10 0.29117 4.82842 0.00000 3.10907 7.64347 0.00000 0.87454 43.20066 0.00000 6.76893 multipole 5 1 9 0.63089 2.88099 0.00000 1.04723 22.69635 0.00000 2.10176 4.38622 0.00000 20.59459 multipole 6 7 10 4.48351 4.27614 0.00000 12.90888 2.66522 0.00000 20.89872




0.09239 0.00000 0.04183 0.08791 0.00000 0.05056 multipole 18 10 4 0.03277 0.04114 0.00000 0.17344 0.01941 0.00000 0.00747 0.03240 0.00000 0.01194 polarize 1 1.7500 0.3900 2 5 11 polarize 2 1.7500 0.3900 1 3 12 polarize 3 1.7500 0.3900 2 4 8 polarize 4 1.7500 0.3900 3 10 13 polarize 5 1.7500 0.3900 1 9 14 polarize 6 1.7500 0.3900 7 10 15 polarize 7 1.7500 0.3900 6 8 16 polarize 8 1.7500 0.3900 3 7 9 polarize 9 1.7500 0.3900 5 8 17 polarize 10 1.7500 0.3900 4 6 18 polarize 11 0.6960 0.3900 1 polarize 12 0.6960 0.3900 2 polarize 13 0.6960 0.3900 4 polarize 14 0.6960 0.3900 5 polarize 15 0.6960 0.3900 6 polarize 16 0.6960 0.3900 7 polarize 17 0.6960 0.3900 9 polarize 18 0.6960 0.3900 10

Naphta-mp2-diff-sw0-H0.65_neutral:

atom 1 1 C "naphta-mp2-diff-sw0-" 6 12.011 3 atom 2 2 C "naphta-mp2-diff-sw0-" 6 12.011 3 atom 3 3 C "naphta-mp2-diff-sw0-" 6 12.011 3 atom 4 4 C "naphta-mp2-diff-sw0-" 6 12.011 3 atom 5 5 C "naphta-mp2-diff-sw0-" 6 12.011 3 atom 6 6 C "naphta-mp2-diff-sw0-" 6 12.011 3 atom 7 7 C "naphta-mp2-diff-sw0-" 6 12.011 3 atom 8 8 C "naphta-mp2-diff-sw0-" 6 12.011 3 atom 9 9 C "naphta-mp2-diff-sw0-" 6 12.011 3 atom 10 10 C "naphta-mp2-diff-sw0-" 6 12.011 3 atom 11 11 H "naphta-mp2-diff-sw0-" 1 1.008 1 atom 12 12 H "naphta-mp2-diff-sw0-" 1 1.008 1 atom 13 13 H "naphta-mp2-diff-sw0-" 1 1.008 1 atom 14 14 H "naphta-mp2-diff-sw0-" 1 1.008 1 atom 15 15 H "naphta-mp2-diff-sw0-" 1 1.008 1 atom 16 16 H "naphta-mp2-diff-sw0-" 1 1.008 1 atom 17 17 H "naphta-mp2-diff-sw0-" 1 1.008 1 atom 18 18 H "naphta-mp2-diff-sw0-" 1 1.008 1 multipole 1 2 5 4.64298 5.03576 0.00000 12.59667 3.64564 0.00000 19.94808 5.31044 0.00000 16.30244




0.00000 0.04109 0.09559 0.00000 0.04399 multipole 13 4 3 0.06664 0.08124 0.00000 0.16375 0.09272 0.00000 0.05048 0.10589 0.00000 0.04224 multipole 14 5 1 0.02108 0.04195 0.00000 0.14131 0.00639 0.00000 0.01195 0.03367 0.00000 0.00556 multipole 15 6 7 0.00995 0.04157 0.00000 0.13634 0.00281 0.00000 0.01593 0.03243 0.00000 0.01312 multipole 16 7 6 0.05109 0.07274 0.00000 0.16791 0.08508 0.00000 0.04109 0.09559 0.00000 0.04399 multipole 17 9 5 0.06664 0.08123 0.00000 0.16375 0.09270 0.00000 0.05046 0.10588 0.00000 0.04224 multipole 18 10 4 0.02108 0.04198 0.00000 0.14131 0.00639 0.00000 0.01195 0.03369 0.00000 0.00556 polarize 1 1.7500 0.3900 2 5 11 polarize 2 1.7500 0.3900 1 3 12 polarize 3 1.7500 0.3900 2 4 8 polarize 4 1.7500 0.3900 3 10 13 polarize 5 1.7500 0.3900 1 9 14 polarize 6 1.7500 0.3900 7 10 15 polarize 7 1.7500 0.3900 6 8 16 polarize 8 1.7500 0.3900 3 7 9 polarize 9 1.7500 0.3900 5 8 17 polarize 10 1.7500 0.3900 4 6 18 polarize 11 0.6960 0.3900 1 polarize 12 0.6960 0.3900 2 polarize 13 0.6960 0.3900 4 polarize 14 0.6960 0.3900 5 polarize 15 0.6960 0.3900 6 polarize 16 0.6960 0.3900 7 polarize 17 0.6960 0.3900 9 polarize 18 0.6960 0.3900 10


Naphta-mp2-diff-sw4-H0.325_anion: atom 1 1 C "naphta-mp2-diff-sw4-" 6 12.011 3 atom 2 2 C "naphta-mp2-diff-sw4-" 6 12.011 3 atom 3 3 C "naphta-mp2-diff-sw4-" 6 12.011 3 atom 4 4 C "naphta-mp2-diff-sw4-" 6 12.011 3 atom 5 5 C "naphta-mp2-diff-sw4-" 6 12.011 3 atom 6 6 C "naphta-mp2-diff-sw4-" 6 12.011 3 atom 7 7 C "naphta-mp2-diff-sw4-" 6 12.011 3 atom 8 8 C "naphta-mp2-diff-sw4-" 6 12.011 3 atom 9 9 C "naphta-mp2-diff-sw4-" 6 12.011 3 atom 10 10 C "naphta-mp2-diff-sw4-" 6 12.011 3 atom 11 11 H "naphta-mp2-diff-sw4-" 1 1.008 1 atom 12 12 H "naphta-mp2-diff-sw4-" 1 1.008 1 atom 13 13 H "naphta-mp2-diff-sw4-" 1 1.008 1 atom 14 14 H "naphta-mp2-diff-sw4-" 1 1.008 1 atom 15 15 H "naphta-mp2-diff-sw4-" 1 1.008 1 atom 16 16 H "naphta-mp2-diff-sw4-" 1 1.008 1 atom 17 17 H "naphta-mp2-diff-sw4-" 1 1.008 1 atom 18 18 H "naphta-mp2-diff-sw4-" 1 1.008 1 multipole 1 2 5 0.04304 0.00506 0.00000 0.00388 0.71748 0.00000 1.85701 0.04098 0.00000 1.13953 multipole 2 3 1 0.05652 0.02867 0.00000 0.09350 1.02029 0.00000 1.82106 0.00283 0.00000 0.80077 multipole 3 8 2 0.06451 0.00170 0.00000 0.10384 0.90546 0.00000 1.53762 0.00634 0.00000 0.63216 multipole 4 3 10 0.04081 0.01043 0.00000 0.07116 1.04010 0.00000 1.84311 0.04102 0.00000 0.80301 multipole 5 1 9 0.06344 0.00184 0.00000 0.05848 0.76328 0.00000 1.84908 0.01319 0.00000 1.08580 multipole 6 7 10 0.04304 0.00506 0.00000 0.00388 0.71748 0.00000 1.85701 0.04098 0.00000 1.13953 multipole 7 8 6 0.05652 0.02867 0.00000 0.09350 1.02029




multipole 18 10 4 0.05775 0.01077 0.00000 0.44286 0.34329 0.00000 0.02174 0.03855 0.00000 0.32155 polarize 1 1.7500 0.3900 2 5 11 polarize 2 1.7500 0.3900 1 3 12 polarize 3 1.7500 0.3900 2 4 8 polarize 4 1.7500 0.3900 3 10 13 polarize 5 1.7500 0.3900 1 9 14 polarize 6 1.7500 0.3900 7 10 15 polarize 7 1.7500 0.3900 6 8 16 polarize 8 1.7500 0.3900 3 7 9 polarize 9 1.7500 0.3900 5 8 17 polarize 10 1.7500 0.3900 4 6 18 polarize 11 0.6960 0.3900 1 polarize 12 0.6960 0.3900 2 polarize 13 0.6960 0.3900 4 polarize 14 0.6960 0.3900 5 polarize 15 0.6960 0.3900 6 polarize 16 0.6960 0.3900 7 polarize 17 0.6960 0.3900 9 polarize 18 0.6960 0.3900 10

Naphta-mp2-diff-sw4-H0.325_cation: atom 1 1 C "naphta-mp2-diff-sw4-" 6 12.011 3 atom 2 2 C "naphta-mp2-diff-sw4-" 6 12.011 3 atom 3 3 C "naphta-mp2-diff-sw4-" 6 12.011 3 atom 4 4 C "naphta-mp2-diff-sw4-" 6 12.011 3 atom 5 5 C "naphta-mp2-diff-sw4-" 6 12.011 3 atom 6 6 C "naphta-mp2-diff-sw4-" 6 12.011 3 atom 7 7 C "naphta-mp2-diff-sw4-" 6 12.011 3 atom 8 8 C "naphta-mp2-diff-sw4-" 6 12.011 3 atom 9 9 C "naphta-mp2-diff-sw4-" 6 12.011 3 atom 10 10 C "naphta-mp2-diff-sw4-" 6 12.011 3 atom 11 11 H "naphta-mp2-diff-sw4-" 1 1.008 1 atom 12 12 H "naphta-mp2-diff-sw4-" 1 1.008 1 atom 13 13 H "naphta-mp2-diff-sw4-" 1 1.008 1 atom 14 14 H "naphta-mp2-diff-sw4-" 1 1.008 1 atom 15 15 H "naphta-mp2-diff-sw4-" 1 1.008 1 atom 16 16 H "naphta-mp2-diff-sw4-" 1 1.008 1 atom 17 17 H "naphta-mp2-diff-sw4-" 1 1.008 1 atom 18 18 H "naphta-mp2-diff-sw4-" 1 1.008 1 multipole 1 2 5 0.25578 0.14550 0.00000 0.11694 0.08739 0.00000 0.62363 0.06511 0.00000 0.53624 multipole 2 3 1 0.17184 0.03592 0.00000 0.12507 0.49090





Naphta-mp2-diff-sw4-H0.325_neutral: atom 1 1 C "naphta-mp2-diff-sw4-" 6 12.011 3 atom 2 2 C "naphta-mp2-diff-sw4-" 6 12.011 3 atom 3 3 C "naphta-mp2-diff-sw4-" 6 12.011 3 atom 4 4 C "naphta-mp2-diff-sw4-" 6 12.011 3


atom 5 5 C "naphta-mp2-diff-sw4-" 6 12.011 3 atom 6 6 C "naphta-mp2-diff-sw4-" 6 12.011 3 atom 7 7 C "naphta-mp2-diff-sw4-" 6 12.011 3 atom 8 8 C "naphta-mp2-diff-sw4-" 6 12.011 3 atom 9 9 C "naphta-mp2-diff-sw4-" 6 12.011 3 atom 10 10 C "naphta-mp2-diff-sw4-" 6 12.011 3 atom 11 11 H "naphta-mp2-diff-sw4-" 1 1.008 1 atom 12 12 H "naphta-mp2-diff-sw4-" 1 1.008 1 atom 13 13 H "naphta-mp2-diff-sw4-" 1 1.008 1 atom 14 14 H "naphta-mp2-diff-sw4-" 1 1.008 1 atom 15 15 H "naphta-mp2-diff-sw4-" 1 1.008 1 atom 16 16 H "naphta-mp2-diff-sw4-" 1 1.008 1 atom 17 17 H "naphta-mp2-diff-sw4-" 1 1.008 1 atom 18 18 H "naphta-mp2-diff-sw4-" 1 1.008 1 multipole 1 2 5 0.00729 0.00685 0.00000 0.05255 0.44304 0.00000 1.34140 0.03916 0.00000 0.89836 multipole 2 3 1 0.02450 0.00955 0.00000 0.05257 0.73973 0.00000 1.32115 0.06614 0.00000 0.58142 multipole 3 8 2 0.04921 0.00181 0.00000 0.09697 0.74468 0.00000 1.25179 0.00629 0.00000 0.50711 multipole 4 3 10 0.00922 0.04819 0.00000 0.03168 0.76036 0.00000 1.33684 0.10764 0.00000 0.57648 multipole 5 1 9 0.02644 0.00163 0.00000 0.00161 0.48159 0.00000 1.32369 0.02005 0.00000 0.84210 multipole 6 7 10 0.00729 0.00685 0.00000 0.05255 0.44304 0.00000 1.34140 0.03916 0.00000 0.89836 multipole 7 8 6 0.02450 0.00955 0.00000 0.05257 0.73973 0.00000 1.32115 0.06614 0.00000 0.58142 multipole 8 3 7 0.04921 0.00181 0.00000 0.09697 0.74468





Naphta-mp2-diff-sw4-H0.65_anion: atom 1 1 C "naphta-mp2-diff-sw4-" 6 12.011 3 atom 2 2 C "naphta-mp2-diff-sw4-" 6 12.011 3 atom 3 3 C "naphta-mp2-diff-sw4-" 6 12.011 3 atom 4 4 C "naphta-mp2-diff-sw4-" 6 12.011 3 atom 5 5 C "naphta-mp2-diff-sw4-" 6 12.011 3 atom 6 6 C "naphta-mp2-diff-sw4-" 6 12.011 3 atom 7 7 C "naphta-mp2-diff-sw4-" 6 12.011 3 atom 8 8 C "naphta-mp2-diff-sw4-" 6 12.011 3 atom 9 9 C "naphta-mp2-diff-sw4-" 6 12.011 3 atom 10 10 C "naphta-mp2-diff-sw4-" 6 12.011 3 atom 11 11 H "naphta-mp2-diff-sw4-" 1 1.008 1 atom 12 12 H "naphta-mp2-diff-sw4-" 1 1.008 1 atom 13 13 H "naphta-mp2-diff-sw4-" 1 1.008 1 atom 14 14 H "naphta-mp2-diff-sw4-" 1 1.008 1 atom 15 15 H "naphta-mp2-diff-sw4-" 1 1.008 1 atom 16 16 H "naphta-mp2-diff-sw4-" 1 1.008 1 atom 17 17 H "naphta-mp2-diff-sw4-" 1 1.008 1 atom 18 18 H "naphta-mp2-diff-sw4-" 1 1.008 1 multipole 1 2 5 0.60937 0.01275 0.00000 0.72011 0.55271 0.00000 1.58934 0.02411 0.00000 1.03663 multipole 2 3 1 0.55885 0.58147 0.00000 0.34465 0.98286 0.00000 1.58206 0.17764 0.00000 0.59920 multipole 3 8 2 0.04387 0.00347 0.00000 0.05132 0.78379 0.00000 1.58263




0.37119 0.00000 0.68501 0.03347 0.00000 0.31382 multipole 15 6 7 0.74534 0.00040 0.00000 0.05561 0.36824 0.00000 0.70346 0.03576 0.00000 0.33522 multipole 16 7 6 0.69598 0.05198 0.00000 0.03140 0.58347 0.00000 0.68859 0.18677 0.00000 0.10512 multipole 17 9 5 0.73045 0.05043 0.00000 0.05582 0.59519 0.00000 0.70831 0.20613 0.00000 0.11312 multipole 18 10 4 0.70793 0.00444 0.00000 0.03753 0.37016 0.00000 0.68398 0.03449 0.00000 0.31382 polarize 1 1.7500 0.3900 2 5 11 polarize 2 1.7500 0.3900 1 3 12 polarize 3 1.7500 0.3900 2 4 8 polarize 4 1.7500 0.3900 3 10 13 polarize 5 1.7500 0.3900 1 9 14 polarize 6 1.7500 0.3900 7 10 15 polarize 7 1.7500 0.3900 6 8 16 polarize 8 1.7500 0.3900 3 7 9 polarize 9 1.7500 0.3900 5 8 17 polarize 10 1.7500 0.3900 4 6 18 polarize 11 0.6960 0.3900 1 polarize 12 0.6960 0.3900 2 polarize 13 0.6960 0.3900 4 polarize 14 0.6960 0.3900 5 polarize 15 0.6960 0.3900 6 polarize 16 0.6960 0.3900 7 polarize 17 0.6960 0.3900 9 polarize 18 0.6960 0.3900 10

Naphta-mp2-diff-sw4-H0.65_cation:

atom 1 1 C "naphta-mp2-diff-sw4-" 6 12.011 3 atom 2 2 C "naphta-mp2-diff-sw4-" 6 12.011 3 atom 3 3 C "naphta-mp2-diff-sw4-" 6 12.011 3 atom 4 4 C "naphta-mp2-diff-sw4-" 6 12.011 3 atom 5 5 C "naphta-mp2-diff-sw4-" 6 12.011 3 atom 6 6 C "naphta-mp2-diff-sw4-" 6 12.011 3 atom 7 7 C "naphta-mp2-diff-sw4-" 6 12.011 3 atom 8 8 C "naphta-mp2-diff-sw4-" 6 12.011 3


atom 9 9 C "naphta-mp2-diff-sw4-" 6 12.011 3 atom 10 10 C "naphta-mp2-diff-sw4-" 6 12.011 3 atom 11 11 H "naphta-mp2-diff-sw4-" 1 1.008 1 atom 12 12 H "naphta-mp2-diff-sw4-" 1 1.008 1 atom 13 13 H "naphta-mp2-diff-sw4-" 1 1.008 1 atom 14 14 H "naphta-mp2-diff-sw4-" 1 1.008 1 atom 15 15 H "naphta-mp2-diff-sw4-" 1 1.008 1 atom 16 16 H "naphta-mp2-diff-sw4-" 1 1.008 1 atom 17 17 H "naphta-mp2-diff-sw4-" 1 1.008 1 atom 18 18 H "naphta-mp2-diff-sw4-" 1 1.008 1 multipole 1 2 5 0.84021 0.11177 0.00000 0.72856 0.16069 0.00000 0.77319 0.07685 0.00000 0.61250 multipole 2 3 1 0.72977 0.51600 0.00000 0.48131 0.70477 0.00000 0.94848 0.14587 0.00000 0.24371 multipole 3 8 2 0.04431 0.13189 0.00000 0.06238 0.81170 0.00000 1.56755 0.03493 0.00000 0.75585 multipole 4 3 10 0.69830 0.62386 0.00000 0.29254 0.64218 0.00000 0.99646 0.22508 0.00000 0.35428 multipole 5 1 9 0.47545 0.03093 0.00000 0.70814 0.67116 0.00000 1.75515 0.00530 0.00000 1.08399 multipole 6 7 10 0.84021 0.11177 0.00000 0.72856 0.16069 0.00000 0.77319 0.07685 0.00000 0.61250 multipole 7 8 6 0.72977 0.51600 0.00000 0.48131 0.70477 0.00000 0.94848 0.14587 0.00000 0.24371 multipole 8 3 7 0.04431 0.13189 0.00000 0.06238 0.81170 0.00000 1.56755 0.03493 0.00000 0.75585 multipole 9 8 5 0.69830 0.62386 0.00000 0.29254


0.64218 0.00000 0.99646 0.22508 0.00000 0.35428 multipole 10 4 6 0.47545 0.03093 0.00000 0.70814 0.67116 0.00000 1.75515 0.00530 0.00000 1.08399 multipole 11 1 2 0.52189 0.00609 0.00000 0.25560 0.18678 0.00000 0.24200 0.01574 0.00000 0.42878 multipole 12 2 1 0.50630 0.02215 0.00000 0.28729 0.11645 0.00000 0.30446 0.02855 0.00000 0.42091 multipole 13 4 3 0.57632 0.00764 0.00000 0.25898 0.12374 0.00000 0.36541 0.00023 0.00000 0.48915 multipole 14 5 1 0.59490 0.01733 0.00000 0.28418 0.00483 0.00000 0.58413 0.00351 0.00000 0.57930 multipole 15 6 7 0.52189 0.00609 0.00000 0.25560 0.18678 0.00000 0.24200 0.01574 0.00000 0.42878 multipole 16 7 6 0.50630 0.02215 0.00000 0.28729 0.11645 0.00000 0.30446 0.02855 0.00000 0.42091 multipole 17 9 5 0.57632 0.00765 0.00000 0.25898 0.12385 0.00000 0.36529 0.00022 0.00000 0.48914 multipole 18 10 4 0.59490 0.01733 0.00000 0.28418 0.00481 0.00000 0.58411 0.00352 0.00000 0.57930 polarize 1 1.7500 0.3900 2 5 11 polarize 2 1.7500 0.3900 1 3 12 polarize 3 1.7500 0.3900 2 4 8



Naphta-mp2-diff-sw4-H0.65_neutral:

atom 1 1 C "naphta-mp2-diff-sw4-" 6 12.011 3 atom 2 2 C "naphta-mp2-diff-sw4-" 6 12.011 3 atom 3 3 C "naphta-mp2-diff-sw4-" 6 12.011 3 atom 4 4 C "naphta-mp2-diff-sw4-" 6 12.011 3 atom 5 5 C "naphta-mp2-diff-sw4-" 6 12.011 3 atom 6 6 C "naphta-mp2-diff-sw4-" 6 12.011 3 atom 7 7 C "naphta-mp2-diff-sw4-" 6 12.011 3 atom 8 8 C "naphta-mp2-diff-sw4-" 6 12.011 3 atom 9 9 C "naphta-mp2-diff-sw4-" 6 12.011 3 atom 10 10 C "naphta-mp2-diff-sw4-" 6 12.011 3 atom 11 11 H "naphta-mp2-diff-sw4-" 1 1.008 1 atom 12 12 H "naphta-mp2-diff-sw4-" 1 1.008 1 atom 13 13 H "naphta-mp2-diff-sw4-" 1 1.008 1 atom 14 14 H "naphta-mp2-diff-sw4-" 1 1.008 1 atom 15 15 H "naphta-mp2-diff-sw4-" 1 1.008 1 atom 16 16 H "naphta-mp2-diff-sw4-" 1 1.008 1 atom 17 17 H "naphta-mp2-diff-sw4-" 1 1.008 1 atom 18 18 H "naphta-mp2-diff-sw4-" 1 1.008 1 multipole 1 2 5 0.62232 0.01403 0.00000 0.72293 0.43513 0.00000 1.35543 0.02373 0.00000 0.92030 multipole 2 3 1 0.57028 0.58289 0.00000 0.34708 0.86746 0.00000 1.35608 0.18220 0.00000 0.48862 multipole 3 8 2 0.05637 0.00357 0.00000 0.05095 0.66119 0.00000 1.33857 0.00853 0.00000 0.67738 multipole 4 3 10 0.59344 0.61567 0.00000 0.36663





Naphta-mp2-nodiff-sw0-H0.325_anion: atom 1 1 C "naphta-mp2-nodiff-sw" 6 12.011 3 atom 2 2 C "naphta-mp2-nodiff-sw" 6 12.011 3 atom 3 3 C "naphta-mp2-nodiff-sw" 6 12.011 3 atom 4 4 C "naphta-mp2-nodiff-sw" 6 12.011 3 atom 5 5 C "naphta-mp2-nodiff-sw" 6 12.011 3 atom 6 6 C "naphta-mp2-nodiff-sw" 6 12.011 3 atom 7 7 C "naphta-mp2-nodiff-sw" 6 12.011 3 atom 8 8 C "naphta-mp2-nodiff-sw" 6 12.011 3 atom 9 9 C "naphta-mp2-nodiff-sw" 6 12.011 3 atom 10 10 C "naphta-mp2-nodiff-sw" 6 12.011 3


atom 11 11 H "naphta-mp2-nodiff-sw" 1 1.008 1 atom 12 12 H "naphta-mp2-nodiff-sw" 1 1.008 1 atom 13 13 H "naphta-mp2-nodiff-sw" 1 1.008 1 atom 14 14 H "naphta-mp2-nodiff-sw" 1 1.008 1 atom 15 15 H "naphta-mp2-nodiff-sw" 1 1.008 1 atom 16 16 H "naphta-mp2-nodiff-sw" 1 1.008 1 atom 17 17 H "naphta-mp2-nodiff-sw" 1 1.008 1 atom 18 18 H "naphta-mp2-nodiff-sw" 1 1.008 1 multipole 1 2 5 0.01598 0.08445 0.00000 0.19918 0.23685 0.00000 0.71100 0.13231 0.00000 0.94785 multipole 2 3 1 0.12452 0.14291 0.00000 0.03709 0.86240 0.00000 0.78570 0.30728 0.00000 0.07670 multipole 3 8 2 0.03548 0.01332 0.00000 0.20069 0.07879 0.00000 0.22920 0.00902 0.00000 0.15041 multipole 4 3 10 0.10724 0.12427 0.00000 0.03740 0.84526 0.00000 0.79130 0.36045 0.00000 0.05396 multipole 5 1 9 0.07887 0.05936 0.00000 0.03891 0.11936 0.00000 0.27704 0.10150 0.00000 0.15768 multipole 6 7 10 0.01598 0.08445 0.00000 0.19918 0.23685 0.00000 0.71100 0.13231 0.00000 0.94785 multipole 7 8 6 0.12452 0.14291 0.00000 0.03709 0.86240 0.00000 0.78570 0.30728 0.00000 0.07670 multipole 8 3 7 0.03548 0.01332 0.00000 0.20069 0.07879 0.00000 0.22920 0.00902 0.00000 0.15041 multipole 9 8 5 0.10724 0.12427 0.00000 0.03740 0.84526





Naphta-mp2-nodiff-sw0-H0.325_cation: atom 1 1 C "naphta-mp2-nodiff-sw" 6 12.011 3 atom 2 2 C "naphta-mp2-nodiff-sw" 6 12.011 3 atom 3 3 C "naphta-mp2-nodiff-sw" 6 12.011 3 atom 4 4 C "naphta-mp2-nodiff-sw" 6 12.011 3 atom 5 5 C "naphta-mp2-nodiff-sw" 6 12.011 3 atom 6 6 C "naphta-mp2-nodiff-sw" 6 12.011 3 atom 7 7 C "naphta-mp2-nodiff-sw" 6 12.011 3 atom 8 8 C "naphta-mp2-nodiff-sw" 6 12.011 3 atom 9 9 C "naphta-mp2-nodiff-sw" 6 12.011 3 atom 10 10 C "naphta-mp2-nodiff-sw" 6 12.011 3 atom 11 11 H "naphta-mp2-nodiff-sw" 1 1.008 1 atom 12 12 H "naphta-mp2-nodiff-sw" 1 1.008 1 atom 13 13 H "naphta-mp2-nodiff-sw" 1 1.008 1 atom 14 14 H "naphta-mp2-nodiff-sw" 1 1.008 1 atom 15 15 H "naphta-mp2-nodiff-sw" 1 1.008 1 atom 16 16 H "naphta-mp2-nodiff-sw" 1 1.008 1 atom 17 17 H "naphta-mp2-nodiff-sw" 1 1.008 1 atom 18 18 H "naphta-mp2-nodiff-sw" 1 1.008 1 multipole 1 2 5 0.31404 0.32316 0.00000 0.11274 0.68777 0.00000 0.31600 0.42415 0.00000 0.37177 multipole 2 3 1 0.20515 0.27886 0.00000 0.24751 0.61574 0.00000 0.18992 0.24377 0.00000 0.80566 multipole 3 8 2 0.23734 0.42075 0.00000 0.09733 0.37808 0.00000 0.34675 0.20486 0.00000 0.03133 multipole 4 3 10 0.20072 0.00576 0.00000 0.27085




multipole 15 6 7 0.08194 0.02631 0.00000 0.13800 0.00424 0.00000 0.00328 0.01849 0.00000 0.00752 multipole 16 7 6 0.08875 0.02535 0.00000 0.14474 0.00017 0.00000 0.00080 0.01951 0.00000 0.00063 multipole 17 9 5 0.03102 0.02024 0.00000 0.15130 0.00263 0.00000 0.00020 0.01449 0.00000 0.00283 multipole 18 10 4 0.04304 0.01356 0.00000 0.15598 0.00555 0.00000 0.00466 0.01045 0.00000 0.00089 polarize 1 1.7500 0.3900 2 5 11 polarize 2 1.7500 0.3900 1 3 12 polarize 3 1.7500 0.3900 2 4 8 polarize 4 1.7500 0.3900 3 10 13 polarize 5 1.7500 0.3900 1 9 14 polarize 6 1.7500 0.3900 7 10 15 polarize 7 1.7500 0.3900 6 8 16 polarize 8 1.7500 0.3900 3 7 9 polarize 9 1.7500 0.3900 5 8 17 polarize 10 1.7500 0.3900 4 6 18 polarize 11 0.6960 0.3900 1 polarize 12 0.6960 0.3900 2 polarize 13 0.6960 0.3900 4 polarize 14 0.6960 0.3900 5 polarize 15 0.6960 0.3900 6 polarize 16 0.6960 0.3900 7 polarize 17 0.6960 0.3900 9 polarize 18 0.6960 0.3900 10

Naphta-mp2-nodiff-sw0-H0.325_neutral: atom 1 1 C "naphta-mp2-nodiff-sw" 6 12.011 3 atom 2 2 C "naphta-mp2-nodiff-sw" 6 12.011 3 atom 3 3 C "naphta-mp2-nodiff-sw" 6 12.011 3 atom 4 4 C "naphta-mp2-nodiff-sw" 6 12.011 3 atom 5 5 C "naphta-mp2-nodiff-sw" 6 12.011 3 atom 6 6 C "naphta-mp2-nodiff-sw" 6 12.011 3 atom 7 7 C "naphta-mp2-nodiff-sw" 6 12.011 3 atom 8 8 C "naphta-mp2-nodiff-sw" 6 12.011 3 atom 9 9 C "naphta-mp2-nodiff-sw" 6 12.011 3 atom 10 10 C "naphta-mp2-nodiff-sw" 6 12.011 3 atom 11 11 H "naphta-mp2-nodiff-sw" 1 1.008 1


atom 12 12 H "naphta-mp2-nodiff-sw" 1 1.008 1 atom 13 13 H "naphta-mp2-nodiff-sw" 1 1.008 1 atom 14 14 H "naphta-mp2-nodiff-sw" 1 1.008 1 atom 15 15 H "naphta-mp2-nodiff-sw" 1 1.008 1 atom 16 16 H "naphta-mp2-nodiff-sw" 1 1.008 1 atom 17 17 H "naphta-mp2-nodiff-sw" 1 1.008 1 atom 18 18 H "naphta-mp2-nodiff-sw" 1 1.008 1 multipole 1 2 5 0.07237 0.03122 0.00000 0.19089 0.32998 0.00000 0.47971 0.02229 0.00000 0.80969 multipole 2 3 1 0.00206 0.07594 0.00000 0.04200 0.50120 0.00000 0.31296 0.32080 0.00000 0.18824 multipole 3 8 2 0.08135 0.00158 0.00000 0.13159 0.03429 0.00000 0.11946 0.01178 0.00000 0.15375 multipole 4 3 10 0.02148 0.06411 0.00000 0.02488 0.52199 0.00000 0.33657 0.36256 0.00000 0.18542 multipole 5 1 9 0.05723 0.04199 0.00000 0.07226 0.13625 0.00000 0.12947 0.00194 0.00000 0.00678 multipole 6 7 10 0.07237 0.03122 0.00000 0.19089 0.32998 0.00000 0.47971 0.02229 0.00000 0.80969 multipole 7 8 6 0.00206 0.07594 0.00000 0.04200 0.50120 0.00000 0.31296 0.32080 0.00000 0.18824 multipole 8 3 7 0.08135 0.00158 0.00000 0.13159 0.03429 0.00000 0.11946 0.01178 0.00000 0.15375 multipole 9 8 5 0.02148 0.06411 0.00000 0.02488 0.52199 0.00000 0.33657 0.36256 0.00000 0.18542


multipole 10 4 6 0.05723 0.04199 0.00000 0.07226 0.13625 0.00000 0.12947 0.00194 0.00000 0.00678 multipole 11 1 2 0.00656 0.00235 0.00000 0.12794 0.00572 0.00000 0.01194 0.00192 0.00000 0.01766 multipole 12 2 1 0.01337 0.00262 0.00000 0.14087 0.00224 0.00000 0.00364 0.00237 0.00000 0.00140 multipole 13 4 3 0.00200 0.00084 0.00000 0.13739 0.00019 0.00000 0.00657 0.00101 0.00000 0.00676 multipole 14 5 1 0.02075 0.00497 0.00000 0.13181 0.00292 0.00000 0.00861 0.00391 0.00000 0.01153 multipole 15 6 7 0.00656 0.00235 0.00000 0.12794 0.00572 0.00000 0.01194 0.00192 0.00000 0.01766 multipole 16 7 6 0.01337 0.00262 0.00000 0.14087 0.00224 0.00000 0.00364 0.00237 0.00000 0.00140 multipole 17 9 5 0.00200 0.00084 0.00000 0.13739 0.00019 0.00000 0.00656 0.00101 0.00000 0.00675 multipole 18 10 4 0.02075 0.00498 0.00000 0.13181 0.00292 0.00000 0.00861 0.00392 0.00000 0.01153 polarize 1 1.7500 0.3900 2 5 11 polarize 2 1.7500 0.3900 1 3 12 polarize 3 1.7500 0.3900 2 4 8 polarize 4 1.7500 0.3900 3 10 13 polarize 5 1.7500 0.3900 1 9 14 polarize 6 1.7500 0.3900 7 10 15 polarize 7 1.7500 0.3900 6 8 16


polarize 8 1.7500 0.3900 3 7 9 polarize 9 1.7500 0.3900 5 8 17 polarize 10 1.7500 0.3900 4 6 18 polarize 11 0.6960 0.3900 1 polarize 12 0.6960 0.3900 2 polarize 13 0.6960 0.3900 4 polarize 14 0.6960 0.3900 5 polarize 15 0.6960 0.3900 6 polarize 16 0.6960 0.3900 7 polarize 17 0.6960 0.3900 9 polarize 18 0.6960 0.3900 10

Naphta-mp2-nodiff-sw0-H0.65_anion: atom 1 1 C "naphta-mp2-nodiff-sw" 6 12.011 3 atom 2 2 C "naphta-mp2-nodiff-sw" 6 12.011 3 atom 3 3 C "naphta-mp2-nodiff-sw" 6 12.011 3 atom 4 4 C "naphta-mp2-nodiff-sw" 6 12.011 3 atom 5 5 C "naphta-mp2-nodiff-sw" 6 12.011 3 atom 6 6 C "naphta-mp2-nodiff-sw" 6 12.011 3 atom 7 7 C "naphta-mp2-nodiff-sw" 6 12.011 3 atom 8 8 C "naphta-mp2-nodiff-sw" 6 12.011 3 atom 9 9 C "naphta-mp2-nodiff-sw" 6 12.011 3 atom 10 10 C "naphta-mp2-nodiff-sw" 6 12.011 3 atom 11 11 H "naphta-mp2-nodiff-sw" 1 1.008 1 atom 12 12 H "naphta-mp2-nodiff-sw" 1 1.008 1 atom 13 13 H "naphta-mp2-nodiff-sw" 1 1.008 1 atom 14 14 H "naphta-mp2-nodiff-sw" 1 1.008 1 atom 15 15 H "naphta-mp2-nodiff-sw" 1 1.008 1 atom 16 16 H "naphta-mp2-nodiff-sw" 1 1.008 1 atom 17 17 H "naphta-mp2-nodiff-sw" 1 1.008 1 atom 18 18 H "naphta-mp2-nodiff-sw" 1 1.008 1 multipole 1 -2 -5 0.05330 -0.08371 0.00000 0.17047 -0.25070 0.00000 -0.70913 -0.13342 0.00000 0.95983 multipole 2 3 1 -0.09456 0.12358 0.00000 -0.05588 0.86323 0.00000 -0.78104 0.33366 0.00000 -0.08219 multipole 3 8 2 -0.03547 -0.01332 0.00000 -0.20070 -0.07880 0.00000 0.22919 0.00902 0.00000 -0.15039 multipole 4 3 10 -0.06958 0.09253 0.00000 -0.05112 0.87342 0.00000 -0.80355 0.36367 0.00000 -0.06987 multipole 5 -1 -9 -0.04451


0.05881 0.00000 -0.06800 0.10345 0.00000 -0.27811 0.10296 0.00000 0.17466 multipole 6 -7 -10 0.05330 -0.08371 0.00000 0.17047 -0.25070 0.00000 -0.70913 -0.13342 0.00000 0.95983 multipole 7 8 6 -0.09456 0.12358 0.00000 -0.05588 0.86323 0.00000 -0.78104 0.33366 0.00000 -0.08219 multipole 8 3 7 -0.03547 -0.01332 0.00000 -0.20070 -0.07880 0.00000 0.22919 0.00902 0.00000 -0.15039 multipole 9 8 5 -0.06958 0.09253 0.00000 -0.05112 0.87342 0.00000 -0.80355 0.36367 0.00000 -0.06987 multipole 10 -4 -6 -0.04451 -0.05881 0.00000 -0.06800 0.10345 0.00000 -0.27811 -0.10296 0.00000 0.17466 multipole 11 1 2 -0.08416 0.00300 0.00000 -0.14588 0.01085 0.00000 -0.01437 0.00245 0.00000 0.00352 multipole 12 2 1 -0.07236 -0.01679 0.00000 -0.15272 0.01813 0.00000 -0.00597 -0.01981 0.00000 -0.01216 multipole 13 4 3 -0.08275 0.01377 0.00000 -0.15218 0.01528 0.00000 -0.00896 0.01747 0.00000 -0.00632 multipole 14 5 1 -0.06992 -0.00587 0.00000 -0.14675 0.01330 0.00000 -0.00970 -0.00442 0.00000 -0.00360 multipole 15 6 7 -0.08416 0.00300 0.00000 -0.14588 0.01085 0.00000 -0.01437 0.00245 0.00000 0.00352 multipole 16 7 6 -0.07236


-0.01679 0.00000 -0.15272 0.01813 0.00000 -0.00597 -0.01981 0.00000 -0.01216 multipole 17 9 5 -0.08275 -0.01378 0.00000 -0.15218 0.01527 0.00000 -0.00895 -0.01748 0.00000 -0.00632 multipole 18 10 4 -0.06992 0.00585 0.00000 -0.14675 0.01330 0.00000 -0.00970 0.00440 0.00000 -0.00360 polarize 1 1.7500 0.3900 2 5 11 polarize 2 1.7500 0.3900 1 3 12 polarize 3 1.7500 0.3900 2 4 8 polarize 4 1.7500 0.3900 3 10 13 polarize 5 1.7500 0.3900 1 9 14 polarize 6 1.7500 0.3900 7 10 15 polarize 7 1.7500 0.3900 6 8 16 polarize 8 1.7500 0.3900 3 7 9 polarize 9 1.7500 0.3900 5 8 17 polarize 10 1.7500 0.3900 4 6 18 polarize 11 0.6960 0.3900 1 polarize 12 0.6960 0.3900 2 polarize 13 0.6960 0.3900 4 polarize 14 0.6960 0.3900 5 polarize 15 0.6960 0.3900 6 polarize 16 0.6960 0.3900 7 polarize 17 0.6960 0.3900 9 polarize 18 0.6960 0.3900 10

Naphta-mp2-nodiff-sw0-H0.65_cation: atom 1 1 C "naphta-mp2-nodiff-sw" 6 12.011 3 atom 2 2 C "naphta-mp2-nodiff-sw" 6 12.011 3 atom 3 3 C "naphta-mp2-nodiff-sw" 6 12.011 3 atom 4 4 C "naphta-mp2-nodiff-sw" 6 12.011 3 atom 5 5 C "naphta-mp2-nodiff-sw" 6 12.011 3 atom 6 6 C "naphta-mp2-nodiff-sw" 6 12.011 3 atom 7 7 C "naphta-mp2-nodiff-sw" 6 12.011 3 atom 8 8 C "naphta-mp2-nodiff-sw" 6 12.011 3 atom 9 9 C "naphta-mp2-nodiff-sw" 6 12.011 3 atom 10 10 C "naphta-mp2-nodiff-sw" 6 12.011 3 atom 11 11 H "naphta-mp2-nodiff-sw" 1 1.008 1 atom 12 12 H "naphta-mp2-nodiff-sw" 1 1.008 1 atom 13 13 H "naphta-mp2-nodiff-sw" 1 1.008 1 atom 14 14 H "naphta-mp2-nodiff-sw" 1 1.008 1 atom 15 15 H "naphta-mp2-nodiff-sw" 1 1.008 1 atom 16 16 H "naphta-mp2-nodiff-sw" 1 1.008 1 atom 17 17 H "naphta-mp2-nodiff-sw" 1 1.008 1 atom 18 18 H "naphta-mp2-nodiff-sw" 1 1.008 1




0.01109 0.00000 0.01025 0.02022 0.00000 0.02134 multipole 12 2 1 0.05024 0.02998 0.00000 0.18057 0.01845 0.00000 0.00894 0.02638 0.00000 0.02739 multipole 13 4 3 0.00824 0.01833 0.00000 0.18785 0.02481 0.00000 0.00578 0.00898 0.00000 0.03059 multipole 14 5 1 0.00607 0.01391 0.00000 0.19197 0.02457 0.00000 0.00138 0.01036 0.00000 0.02595 multipole 15 6 7 0.03745 0.02846 0.00000 0.18025 0.01109 0.00000 0.01025 0.02022 0.00000 0.02134 multipole 16 7 6 0.05024 0.02998 0.00000 0.18057 0.01845 0.00000 0.00894 0.02638 0.00000 0.02739 multipole 17 9 5 0.00824 0.01833 0.00000 0.18785 0.02481 0.00000 0.00579 0.00898 0.00000 0.03060 multipole 18 10 4 0.00607 0.01396 0.00000 0.19197 0.02457 0.00000 0.00138 0.01040 0.00000 0.02595 polarize 1 1.7500 0.3900 2 5 11 polarize 2 1.7500 0.3900 1 3 12 polarize 3 1.7500 0.3900 2 4 8 polarize 4 1.7500 0.3900 3 10 13 polarize 5 1.7500 0.3900 1 9 14 polarize 6 1.7500 0.3900 7 10 15 polarize 7 1.7500 0.3900 6 8 16 polarize 8 1.7500 0.3900 3 7 9 polarize 9 1.7500 0.3900 5 8 17 polarize 10 1.7500 0.3900 4 6 18 polarize 11 0.6960 0.3900 1 polarize 12 0.6960 0.3900 2 polarize 13 0.6960 0.3900 4 polarize 14 0.6960 0.3900 5 polarize 15 0.6960 0.3900 6


polarize 16 0.6960 0.3900 7 polarize 17 0.6960 0.3900 9 polarize 18 0.6960 0.3900 10

Naphta-mp2-nodiff-sw0-H0.65_neutral: atom 1 1 C "naphta-mp2-nodiff-sw" 6 12.011 3 atom 2 2 C "naphta-mp2-nodiff-sw" 6 12.011 3 atom 3 3 C "naphta-mp2-nodiff-sw" 6 12.011 3 atom 4 4 C "naphta-mp2-nodiff-sw" 6 12.011 3 atom 5 5 C "naphta-mp2-nodiff-sw" 6 12.011 3 atom 6 6 C "naphta-mp2-nodiff-sw" 6 12.011 3 atom 7 7 C "naphta-mp2-nodiff-sw" 6 12.011 3 atom 8 8 C "naphta-mp2-nodiff-sw" 6 12.011 3 atom 9 9 C "naphta-mp2-nodiff-sw" 6 12.011 3 atom 10 10 C "naphta-mp2-nodiff-sw" 6 12.011 3 atom 11 11 H "naphta-mp2-nodiff-sw" 1 1.008 1 atom 12 12 H "naphta-mp2-nodiff-sw" 1 1.008 1 atom 13 13 H "naphta-mp2-nodiff-sw" 1 1.008 1 atom 14 14 H "naphta-mp2-nodiff-sw" 1 1.008 1 atom 15 15 H "naphta-mp2-nodiff-sw" 1 1.008 1 atom 16 16 H "naphta-mp2-nodiff-sw" 1 1.008 1 atom 17 17 H "naphta-mp2-nodiff-sw" 1 1.008 1 atom 18 18 H "naphta-mp2-nodiff-sw" 1 1.008 1 multipole 1 2 5 0.11237 0.03206 0.00000 0.16017 0.34206 0.00000 0.48025 0.02347 0.00000 0.82231 multipole 2 3 1 0.03488 0.05337 0.00000 0.02359 0.50653 0.00000 0.31195 0.34443 0.00000 0.19458 multipole 3 8 2 0.08135 0.00157 0.00000 0.13160 0.03427 0.00000 0.11945 0.01178 0.00000 0.15372 multipole 4 3 10 0.05944 0.03587 0.00000 0.00884 0.53871 0.00000 0.34228 0.37381 0.00000 0.19643 multipole 5 1 9 0.02031 0.04247 0.00000 0.10349 0.12168 0.00000 0.13275 0.00322 0.00000 0.01107 multipole 6 7 10 0.11237 0.03206 0.00000 0.16017 0.34206





Naphta-mp2-nodiff-sw4-H0.325_anion: atom 1 1 C "naphta-mp2-nodiff-sw" 6 12.011 3 atom 2 2 C "naphta-mp2-nodiff-sw" 6 12.011 3 atom 3 3 C "naphta-mp2-nodiff-sw" 6 12.011 3 atom 4 4 C "naphta-mp2-nodiff-sw" 6 12.011 3 atom 5 5 C "naphta-mp2-nodiff-sw" 6 12.011 3 atom 6 6 C "naphta-mp2-nodiff-sw" 6 12.011 3 atom 7 7 C "naphta-mp2-nodiff-sw" 6 12.011 3 atom 8 8 C "naphta-mp2-nodiff-sw" 6 12.011 3 atom 9 9 C "naphta-mp2-nodiff-sw" 6 12.011 3 atom 10 10 C "naphta-mp2-nodiff-sw" 6 12.011 3 atom 11 11 H "naphta-mp2-nodiff-sw" 1 1.008 1 atom 12 12 H "naphta-mp2-nodiff-sw" 1 1.008 1 atom 13 13 H "naphta-mp2-nodiff-sw" 1 1.008 1 atom 14 14 H "naphta-mp2-nodiff-sw" 1 1.008 1 atom 15 15 H "naphta-mp2-nodiff-sw" 1 1.008 1 atom 16 16 H "naphta-mp2-nodiff-sw" 1 1.008 1 atom 17 17 H "naphta-mp2-nodiff-sw" 1 1.008 1 atom 18 18 H "naphta-mp2-nodiff-sw" 1 1.008 1 multipole 1 2 5 0.08140 0.02803 0.00000 0.03043 0.49635






Naphta-mp2-nodiff-sw4-H0.325_cation: atom 1 1 C "naphta-mp2-nodiff-sw" 6 12.011 3 atom 2 2 C "naphta-mp2-nodiff-sw" 6 12.011 3 atom 3 3 C "naphta-mp2-nodiff-sw" 6 12.011 3 atom 4 4 C "naphta-mp2-nodiff-sw" 6 12.011 3 atom 5 5 C "naphta-mp2-nodiff-sw" 6 12.011 3 atom 6 6 C "naphta-mp2-nodiff-sw" 6 12.011 3 atom 7 7 C "naphta-mp2-nodiff-sw" 6 12.011 3 atom 8 8 C "naphta-mp2-nodiff-sw" 6 12.011 3 atom 9 9 C "naphta-mp2-nodiff-sw" 6 12.011 3 atom 10 10 C "naphta-mp2-nodiff-sw" 6 12.011 3 atom 11 11 H "naphta-mp2-nodiff-sw" 1 1.008 1 atom 12 12 H "naphta-mp2-nodiff-sw" 1 1.008 1 atom 13 13 H "naphta-mp2-nodiff-sw" 1 1.008 1 atom 14 14 H "naphta-mp2-nodiff-sw" 1 1.008 1 atom 15 15 H "naphta-mp2-nodiff-sw" 1 1.008 1 atom 16 16 H "naphta-mp2-nodiff-sw" 1 1.008 1 atom 17 17 H "naphta-mp2-nodiff-sw" 1 1.008 1 atom 18 18 H "naphta-mp2-nodiff-sw" 1 1.008 1 multipole 1 2 5 0.24456 0.14236 0.00000 0.11740 0.09625 0.00000 0.63863 0.06733 0.00000 0.54238 multipole 2 3 1 0.17111 0.03172 0.00000 0.12150 0.48652 0.00000 0.79137 0.04830 0.00000 0.30485 multipole 3 8 2 0.15018 0.13298 0.00000 0.08077 0.89076 0.00000 1.47514 0.04513 0.00000 0.58438 multipole 4 3 10 0.11248 0.08003 0.00000 0.08544 0.50964 0.00000 0.90501 0.14689 0.00000 0.39537 multipole 5 1 9 0.14829 0.04545 0.00000 0.02116 0.69537 0.00000 1.68356 0.00013 0.00000 0.98819 multipole 6 7 10 0.24456 0.14236 0.00000 0.11740 0.09625 0.00000 0.63863 0.06733 0.00000 0.54238 multipole 7 8 6 0.17111





Naphta-mp2-nodiff-sw4-H0.325_neutral: atom 1 1 C "naphta-mp2-nodiff-sw" 6 12.011 3 atom 2 2 C "naphta-mp2-nodiff-sw" 6 12.011 3 atom 3 3 C "naphta-mp2-nodiff-sw" 6 12.011 3 atom 4 4 C "naphta-mp2-nodiff-sw" 6 12.011 3 atom 5 5 C "naphta-mp2-nodiff-sw" 6 12.011 3 atom 6 6 C "naphta-mp2-nodiff-sw" 6 12.011 3 atom 7 7 C "naphta-mp2-nodiff-sw" 6 12.011 3 atom 8 8 C "naphta-mp2-nodiff-sw" 6 12.011 3 atom 9 9 C "naphta-mp2-nodiff-sw" 6 12.011 3 atom 10 10 C "naphta-mp2-nodiff-sw" 6 12.011 3 atom 11 11 H "naphta-mp2-nodiff-sw" 1 1.008 1 atom 12 12 H "naphta-mp2-nodiff-sw" 1 1.008 1 atom 13 13 H "naphta-mp2-nodiff-sw" 1 1.008 1 atom 14 14 H "naphta-mp2-nodiff-sw" 1 1.008 1 atom 15 15 H "naphta-mp2-nodiff-sw" 1 1.008 1 atom 16 16 H "naphta-mp2-nodiff-sw" 1 1.008 1 atom 17 17 H "naphta-mp2-nodiff-sw" 1 1.008 1 atom 18 18 H "naphta-mp2-nodiff-sw" 1 1.008 1 multipole 1 2 5 0.00723 0.00651 0.00000 0.05947 0.40857 0.00000 1.27482 0.03702 0.00000 0.86625 multipole 2 3 1 0.02454 0.01427 0.00000 0.04847





Naphta-mp2-nodiff-sw4-H0.65_anion: atom 1 1 C "naphta-mp2-nodiff-sw" 6 12.011 3


atom 2 2 C "naphta-mp2-nodiff-sw" 6 12.011 3 atom 3 3 C "naphta-mp2-nodiff-sw" 6 12.011 3 atom 4 4 C "naphta-mp2-nodiff-sw" 6 12.011 3 atom 5 5 C "naphta-mp2-nodiff-sw" 6 12.011 3 atom 6 6 C "naphta-mp2-nodiff-sw" 6 12.011 3 atom 7 7 C "naphta-mp2-nodiff-sw" 6 12.011 3 atom 8 8 C "naphta-mp2-nodiff-sw" 6 12.011 3 atom 9 9 C "naphta-mp2-nodiff-sw" 6 12.011 3 atom 10 10 C "naphta-mp2-nodiff-sw" 6 12.011 3 atom 11 11 H "naphta-mp2-nodiff-sw" 1 1.008 1 atom 12 12 H "naphta-mp2-nodiff-sw" 1 1.008 1 atom 13 13 H "naphta-mp2-nodiff-sw" 1 1.008 1 atom 14 14 H "naphta-mp2-nodiff-sw" 1 1.008 1 atom 15 15 H "naphta-mp2-nodiff-sw" 1 1.008 1 atom 16 16 H "naphta-mp2-nodiff-sw" 1 1.008 1 atom 17 17 H "naphta-mp2-nodiff-sw" 1 1.008 1 atom 18 18 H "naphta-mp2-nodiff-sw" 1 1.008 1 multipole 1 2 5 0.56579 0.01171 0.00000 0.72088 0.49276 0.00000 1.52429 0.02155 0.00000 1.03153 multipole 2 3 1 0.49206 0.57792 0.00000 0.35870 0.99662 0.00000 1.58930 0.18432 0.00000 0.59268 multipole 3 8 2 0.03596 0.00750 0.00000 0.04339 0.69579 0.00000 1.42374 0.01070 0.00000 0.72795 multipole 4 3 10 0.51950 0.61251 0.00000 0.37311 0.97351 0.00000 1.55822 0.20002 0.00000 0.58471 multipole 5 1 9 0.54888 0.02152 0.00000 0.67850 0.50767 0.00000 1.51970 0.00499 0.00000 1.01203 multipole 6 7 10 0.56579 0.01171 0.00000 0.72088 0.49276 0.00000 1.52429 0.02155 0.00000 1.03153 multipole 7 8 6 0.49206 0.57792 0.00000 0.35870 0.99662 0.00000 1.58930 0.18432 0.00000 0.59268 multipole 8 3 7 0.03596





Naphta-mp2-nodiff-sw4-H0.65_cation: atom 1 1 C "naphta-mp2-nodiff-sw" 6 12.011 3 atom 2 2 C "naphta-mp2-nodiff-sw" 6 12.011 3 atom 3 3 C "naphta-mp2-nodiff-sw" 6 12.011 3 atom 4 4 C "naphta-mp2-nodiff-sw" 6 12.011 3 atom 5 5 C "naphta-mp2-nodiff-sw" 6 12.011 3 atom 6 6 C "naphta-mp2-nodiff-sw" 6 12.011 3 atom 7 7 C "naphta-mp2-nodiff-sw" 6 12.011 3 atom 8 8 C "naphta-mp2-nodiff-sw" 6 12.011 3 atom 9 9 C "naphta-mp2-nodiff-sw" 6 12.011 3 atom 10 10 C "naphta-mp2-nodiff-sw" 6 12.011 3 atom 11 11 H "naphta-mp2-nodiff-sw" 1 1.008 1 atom 12 12 H "naphta-mp2-nodiff-sw" 1 1.008 1 atom 13 13 H "naphta-mp2-nodiff-sw" 1 1.008 1 atom 14 14 H "naphta-mp2-nodiff-sw" 1 1.008 1 atom 15 15 H "naphta-mp2-nodiff-sw" 1 1.008 1 atom 16 16 H "naphta-mp2-nodiff-sw" 1 1.008 1 atom 17 17 H "naphta-mp2-nodiff-sw" 1 1.008 1 atom 18 18 H "naphta-mp2-nodiff-sw" 1 1.008 1 multipole 1 2 5 0.82967 0.11003 0.00000 0.72982 0.16924 0.00000 0.79171 0.07617 0.00000 0.62247 multipole 2 3 1 0.72843 0.51817 0.00000 0.47810 0.70164 0.00000 0.94296 0.14826 0.00000 0.24132 multipole 3 8 2 0.04797




0.00010 0.00000 0.47720 multipole 14 5 1 0.58864 0.01703 0.00000 0.28561 0.01948 0.00000 0.53168 0.00416 0.00000 0.55116 multipole 15 6 7 0.52494 0.00490 0.00000 0.25519 0.18651 0.00000 0.24014 0.01740 0.00000 0.42665 multipole 16 7 6 0.50607 0.02053 0.00000 0.28746 0.12653 0.00000 0.28639 0.02905 0.00000 0.41292 multipole 17 9 5 0.57431 0.00838 0.00000 0.25955 0.13226 0.00000 0.34494 0.00010 0.00000 0.47720 multipole 18 10 4 0.58864 0.01704 0.00000 0.28561 0.01949 0.00000 0.53166 0.00417 0.00000 0.55115 polarize 1 1.7500 0.3900 2 5 11 polarize 2 1.7500 0.3900 1 3 12 polarize 3 1.7500 0.3900 2 4 8 polarize 4 1.7500 0.3900 3 10 13 polarize 5 1.7500 0.3900 1 9 14 polarize 6 1.7500 0.3900 7 10 15 polarize 7 1.7500 0.3900 6 8 16 polarize 8 1.7500 0.3900 3 7 9 polarize 9 1.7500 0.3900 5 8 17 polarize 10 1.7500 0.3900 4 6 18 polarize 11 0.6960 0.3900 1 polarize 12 0.6960 0.3900 2 polarize 13 0.6960 0.3900 4 polarize 14 0.6960 0.3900 5 polarize 15 0.6960 0.3900 6 polarize 16 0.6960 0.3900 7 polarize 17 0.6960 0.3900 9 polarize 18 0.6960 0.3900 10

Naphta-mp2-nodiff-sw4-H0.65_neutral: atom 1 1 C "naphta-mp2-nodiff-sw" 6 12.011 3 atom 2 2 C "naphta-mp2-nodiff-sw" 6 12.011 3 atom 3 3 C "naphta-mp2-nodiff-sw" 6 12.011 3 atom 4 4 C "naphta-mp2-nodiff-sw" 6 12.011 3 atom 5 5 C "naphta-mp2-nodiff-sw" 6 12.011 3


atom 6 6 C "naphta-mp2-nodiff-sw" 6 12.011 3 atom 7 7 C "naphta-mp2-nodiff-sw" 6 12.011 3 atom 8 8 C "naphta-mp2-nodiff-sw" 6 12.011 3 atom 9 9 C "naphta-mp2-nodiff-sw" 6 12.011 3 atom 10 10 C "naphta-mp2-nodiff-sw" 6 12.011 3 atom 11 11 H "naphta-mp2-nodiff-sw" 1 1.008 1 atom 12 12 H "naphta-mp2-nodiff-sw" 1 1.008 1 atom 13 13 H "naphta-mp2-nodiff-sw" 1 1.008 1 atom 14 14 H "naphta-mp2-nodiff-sw" 1 1.008 1 atom 15 15 H "naphta-mp2-nodiff-sw" 1 1.008 1 atom 16 16 H "naphta-mp2-nodiff-sw" 1 1.008 1 atom 17 17 H "naphta-mp2-nodiff-sw" 1 1.008 1 atom 18 18 H "naphta-mp2-nodiff-sw" 1 1.008 1 multipole 1 2 5 0.61979 0.01417 0.00000 0.72522 0.41823 0.00000 1.32282 0.02331 0.00000 0.90459 multipole 2 3 1 0.56791 0.58452 0.00000 0.34789 0.85310 0.00000 1.32799 0.18342 0.00000 0.47489 multipole 3 8 2 0.05571 0.00358 0.00000 0.05083 0.64987 0.00000 1.31599 0.00851 0.00000 0.66612 multipole 4 3 10 0.59096 0.61724 0.00000 0.36737 0.84192 0.00000 1.31831 0.19931 0.00000 0.47639 multipole 5 1 9 0.59616 0.00370 0.00000 0.68194 0.44336 0.00000 1.33569 0.00712 0.00000 0.89233 multipole 6 7 10 0.61979 0.01417 0.00000 0.72522 0.41823 0.00000 1.32282 0.02331 0.00000 0.90459 multipole 7 8 6 0.56791 0.58452 0.00000 0.34789 0.85310 0.00000 1.32799 0.18342 0.00000 0.47489 multipole 8 3 7 0.05571 0.00358 0.00000 0.05083 0.64987 0.00000 1.31599


0.00851 0.00000 0.66612 multipole 9 8 5 0.59096 0.61724 0.00000 0.36737 0.84192 0.00000 1.31831 0.19931 0.00000 0.47639 multipole 10 4 6 0.59616 0.00370 0.00000 0.68194 0.44336 0.00000 1.33569 0.00712 0.00000 0.89233 multipole 11 1 2 0.63123 0.00497 0.00000 0.23390 0.10426 0.00000 0.44048 0.00166 0.00000 0.54474 multipole 12 2 1 0.58703 0.00303 0.00000 0.26498 0.06957 0.00000 0.42155 0.00976 0.00000 0.49112 multipole 13 4 3 0.62153 0.00575 0.00000 0.24523 0.08835 0.00000 0.44088 0.00746 0.00000 0.52923 multipole 14 5 1 0.59073 0.00175 0.00000 0.25543 0.07678 0.00000 0.42155 0.00258 0.00000 0.49833 multipole 15 6 7 0.63123 0.00497 0.00000 0.23390 0.10426 0.00000 0.44048 0.00166 0.00000 0.54474 multipole 16 7 6 0.58703 0.00303 0.00000 0.26498 0.06957 0.00000 0.42155 0.00976 0.00000 0.49112 multipole 17 9 5 0.62153 0.00576 0.00000 0.24523 0.08844 0.00000 0.44079 0.00746 0.00000 0.52923 multipole 18 10 4 0.59073 0.00173 0.00000 0.25543 0.07681 0.00000 0.42152 0.00257 0.00000 0.49833



Naphta-hf-diff-sw0-H0.325_anion: atom 1 1 C "naphta-hf-diff-sw0" 6 12.011 3 atom 2 2 C "naphta-hf-diff-sw0" 6 12.011 3 atom 3 3 C "naphta-hf-diff-sw0" 6 12.011 3 atom 4 4 C "naphta-hf-diff-sw0" 6 12.011 3 atom 5 5 C "naphta-hf-diff-sw0" 6 12.011 3 atom 6 6 C "naphta-hf-diff-sw0" 6 12.011 3 atom 7 7 C "naphta-hf-diff-sw0" 6 12.011 3 atom 8 8 C "naphta-hf-diff-sw0" 6 12.011 3 atom 9 9 C "naphta-hf-diff-sw0" 6 12.011 3 atom 10 10 C "naphta-hf-diff-sw0" 6 12.011 3 atom 11 11 H "naphta-hf-diff-sw0" 1 1.008 1 atom 12 12 H "naphta-hf-diff-sw0" 1 1.008 1 atom 13 13 H "naphta-hf-diff-sw0" 1 1.008 1 atom 14 14 H "naphta-hf-diff-sw0" 1 1.008 1 atom 15 15 H "naphta-hf-diff-sw0" 1 1.008 1 atom 16 16 H "naphta-hf-diff-sw0" 1 1.008 1 atom 17 17 H "naphta-hf-diff-sw0" 1 1.008 1 atom 18 18 H "naphta-hf-diff-sw0" 1 1.008 1 multipole 1 2 5 49.34164 44.85804 0.00000 152.09207 257.31226 0.00000 323.09728 145.20424 0.00000 580.40954 multipole 2 3 1 62.33354 42.15042 0.00000 51.37879 12.62668 0.00000 75.79021 204.32060 0.00000 63.16353 multipole 3 8 2 69.41615 22.39634 0.00000 316.33446 264.14737 0.00000 27.89968





Naphta-hf-diff-sw0-H0.325_cation: atom 1 1 C "naphta-hf-diff-sw0" 6 12.011 3 atom 2 2 C "naphta-hf-diff-sw0" 6 12.011 3 atom 3 3 C "naphta-hf-diff-sw0" 6 12.011 3 atom 4 4 C "naphta-hf-diff-sw0" 6 12.011 3 atom 5 5 C "naphta-hf-diff-sw0" 6 12.011 3 atom 6 6 C "naphta-hf-diff-sw0" 6 12.011 3 atom 7 7 C "naphta-hf-diff-sw0" 6 12.011 3


atom 8 8 C "naphta-hf-diff-sw0" 6 12.011 3 atom 9 9 C "naphta-hf-diff-sw0" 6 12.011 3 atom 10 10 C "naphta-hf-diff-sw0" 6 12.011 3 atom 11 11 H "naphta-hf-diff-sw0" 1 1.008 1 atom 12 12 H "naphta-hf-diff-sw0" 1 1.008 1 atom 13 13 H "naphta-hf-diff-sw0" 1 1.008 1 atom 14 14 H "naphta-hf-diff-sw0" 1 1.008 1 atom 15 15 H "naphta-hf-diff-sw0" 1 1.008 1 atom 16 16 H "naphta-hf-diff-sw0" 1 1.008 1 atom 17 17 H "naphta-hf-diff-sw0" 1 1.008 1 atom 18 18 H "naphta-hf-diff-sw0" 1 1.008 1 multipole 1 2 5 2.72683 1.99437 0.00000 7.89517 3.03122 0.00000 12.19048 2.65393 0.00000 15.22170 multipole 2 3 1 0.10417 1.13834 0.00000 1.34143 3.16829 0.00000 0.48536 16.43891 0.00000 2.68293 multipole 3 8 2 2.98202 0.09359 0.00000 0.98624 9.28688 0.00000 1.15107 0.03937 0.00000 8.13581 multipole 4 3 10 0.02701 1.15470 0.00000 1.46680 3.35012 0.00000 0.64879 16.35692 0.00000 2.70133 multipole 5 1 9 0.07949 1.27699 0.00000 0.93114 10.36450 0.00000 0.99992 1.94532 0.00000 9.36458 multipole 6 7 10 2.72683 1.99437 0.00000 7.89517 3.03122 0.00000 12.19048 2.65393 0.00000 15.22170 multipole 7 8 6 0.10417 1.13834 0.00000 1.34143 3.16825 0.00000 0.48534 16.43888 0.00000 2.68291 multipole 8 3 7 2.98202 0.09360 0.00000 0.98624 9.28689 0.00000 1.15107 0.03937 0.00000 8.13582 multipole 9 8 5 0.02701


1.15471 0.00000 1.46680 3.35015 0.00000 0.64881 16.35695 0.00000 2.70134 multipole 10 4 6 0.07949 1.27699 0.00000 0.93114 10.36449 0.00000 0.99991 1.94532 0.00000 9.36458 multipole 11 1 2 0.08072 0.02867 0.00000 0.12478 0.01589 0.00000 0.01897 0.02215 0.00000 0.03486 multipole 12 2 1 0.06701 0.02381 0.00000 0.15430 0.00242 0.00000 0.01004 0.01370 0.00000 0.00762 multipole 13 4 3 0.04609 0.02719 0.00000 0.15598 0.00303 0.00000 0.01155 0.01445 0.00000 0.00852 multipole 14 5 1 0.10267 0.02586 0.00000 0.13029 0.01303 0.00000 0.01460 0.02082 0.00000 0.02763 multipole 15 6 7 0.08072 0.02867 0.00000 0.12478 0.01589 0.00000 0.01897 0.02215 0.00000 0.03486 multipole 16 7 6 0.06701 0.02381 0.00000 0.15430 0.00242 0.00000 0.01004 0.01370 0.00000 0.00762 multipole 17 9 5 0.04609 0.02716 0.00000 0.15598 0.00303 0.00000 0.01155 0.01443 0.00000 0.00852 multipole 18 10 4 0.10267 0.02591 0.00000 0.13029 0.01303 0.00000 0.01460 0.02086 0.00000 0.02763 polarize 1 1.7500 0.3900 2 5 11 polarize 2 1.7500 0.3900 1 3 12 polarize 3 1.7500 0.3900 2 4 8



Naphta-hf-diff-sw0-H0.325_neutral: atom 1 1 C "naphta-hf-diff-sw0" 6 12.011 3 atom 2 2 C "naphta-hf-diff-sw0" 6 12.011 3 atom 3 3 C "naphta-hf-diff-sw0" 6 12.011 3 atom 4 4 C "naphta-hf-diff-sw0" 6 12.011 3 atom 5 5 C "naphta-hf-diff-sw0" 6 12.011 3 atom 6 6 C "naphta-hf-diff-sw0" 6 12.011 3 atom 7 7 C "naphta-hf-diff-sw0" 6 12.011 3 atom 8 8 C "naphta-hf-diff-sw0" 6 12.011 3 atom 9 9 C "naphta-hf-diff-sw0" 6 12.011 3 atom 10 10 C "naphta-hf-diff-sw0" 6 12.011 3 atom 11 11 H "naphta-hf-diff-sw0" 1 1.008 1 atom 12 12 H "naphta-hf-diff-sw0" 1 1.008 1 atom 13 13 H "naphta-hf-diff-sw0" 1 1.008 1 atom 14 14 H "naphta-hf-diff-sw0" 1 1.008 1 atom 15 15 H "naphta-hf-diff-sw0" 1 1.008 1 atom 16 16 H "naphta-hf-diff-sw0" 1 1.008 1 atom 17 17 H "naphta-hf-diff-sw0" 1 1.008 1 atom 18 18 H "naphta-hf-diff-sw0" 1 1.008 1 multipole 1 2 5 2.48516 1.87641 0.00000 7.18197 3.70377 0.00000 11.22878 2.80221 0.00000 14.93255 multipole 2 3 1 0.14578 1.06362 0.00000 1.05148 4.14556 0.00000 1.44151 13.93889 0.00000 2.70405 multipole 3 8 2 2.53402 0.28648 0.00000 1.04292 7.37938 0.00000 0.38322 0.47130 0.00000 6.99616 multipole 4 3 10 0.01941





Naphta-hf-diff-sw0-H0.65_anion:

atom 1 1 C "naphta-hf-diff-sw0" 6 12.011 3 atom 2 2 C "naphta-hf-diff-sw0" 6 12.011 3 atom 3 3 C "naphta-hf-diff-sw0" 6 12.011 3 atom 4 4 C "naphta-hf-diff-sw0" 6 12.011 3 atom 5 5 C "naphta-hf-diff-sw0" 6 12.011 3 atom 6 6 C "naphta-hf-diff-sw0" 6 12.011 3 atom 7 7 C "naphta-hf-diff-sw0" 6 12.011 3 atom 8 8 C "naphta-hf-diff-sw0" 6 12.011 3 atom 9 9 C "naphta-hf-diff-sw0" 6 12.011 3 atom 10 10 C "naphta-hf-diff-sw0" 6 12.011 3 atom 11 11 H "naphta-hf-diff-sw0" 1 1.008 1


atom 12 12 H "naphta-hf-diff-sw0" 1 1.008 1 atom 13 13 H "naphta-hf-diff-sw0" 1 1.008 1 atom 14 14 H "naphta-hf-diff-sw0" 1 1.008 1 atom 15 15 H "naphta-hf-diff-sw0" 1 1.008 1 atom 16 16 H "naphta-hf-diff-sw0" 1 1.008 1 atom 17 17 H "naphta-hf-diff-sw0" 1 1.008 1 atom 18 18 H "naphta-hf-diff-sw0" 1 1.008 1 multipole 1 2 5 49.38924 44.86422 0.00000 152.02058 257.34319 0.00000 323.16702 145.19465 0.00000 580.51021 multipole 2 3 1 59.54185 37.47404 0.00000 50.63790 4.78212 0.00000 71.97376 202.67359 0.00000 67.19164 multipole 3 8 2 69.41615 22.39634 0.00000 316.33445 264.14739 0.00000 27.89967 8.50564 0.00000 236.24772 multipole 4 3 10 55.02261 37.40511 0.00000 59.78358 16.19205 0.00000 78.69475 193.57196 0.00000 94.88680 multipole 5 1 9 11.68055 10.58418 0.00000 3.74569 10.15648 0.00000 15.18669 19.73532 0.00000 5.03021 multipole 6 7 10 49.38924 44.86422 0.00000 152.02058 257.34319 0.00000 323.16702 145.19465 0.00000 580.51021 multipole 7 8 6 59.54185 37.47404 0.00000 50.63790 4.78212 0.00000 71.97376 202.67359 0.00000 67.19164 multipole 8 3 7 69.41615 22.39634 0.00000 316.33445 264.14739 0.00000 27.89967 8.50564 0.00000 236.24772 multipole 9 8 5 55.02261 37.40511 0.00000 59.78358 16.19205 0.00000 78.69475 193.57196 0.00000 94.88680


multipole 10 4 6 11.68055 10.58418 0.00000 3.74569 10.15648 0.00000 15.18669 19.73532 0.00000 5.03021 multipole 11 1 2 1.44635 0.61822 0.00000 0.02181 0.15295 0.00000 0.13281 0.47611 0.00000 0.28576 multipole 12 2 1 6.24538 5.10977 0.00000 2.82410 1.54363 0.00000 1.78731 3.91957 0.00000 0.24368 multipole 13 4 3 6.74165 5.47186 0.00000 2.97604 1.79620 0.00000 1.93580 4.04218 0.00000 0.13960 multipole 14 5 1 0.98809 0.50200 0.00000 0.31471 0.25883 0.00000 0.23809 0.40470 0.00000 0.49692 multipole 15 6 7 1.44635 0.61822 0.00000 0.02181 0.15295 0.00000 0.13281 0.47611 0.00000 0.28576 multipole 16 7 6 6.24538 5.10977 0.00000 2.82410 1.54363 0.00000 1.78731 3.91957 0.00000 0.24368 multipole 17 9 5 6.74165 5.47099 0.00000 2.97604 1.79457 0.00000 1.93417 4.04152 0.00000 0.13960 multipole 18 10 4 0.98809 0.50209 0.00000 0.31471 0.25883 0.00000 0.23809 0.40477 0.00000 0.49692 polarize 1 1.7500 0.3900 2 5 11 polarize 2 1.7500 0.3900 1 3 12 polarize 3 1.7500 0.3900 2 4 8 polarize 4 1.7500 0.3900 3 10 13 polarize 5 1.7500 0.3900 1 9 14 polarize 6 1.7500 0.3900 7 10 15 polarize 7 1.7500 0.3900 6 8 16


polarize 8 1.7500 0.3900 3 7 9 polarize 9 1.7500 0.3900 5 8 17 polarize 10 1.7500 0.3900 4 6 18 polarize 11 0.6960 0.3900 1 polarize 12 0.6960 0.3900 2 polarize 13 0.6960 0.3900 4 polarize 14 0.6960 0.3900 5 polarize 15 0.6960 0.3900 6 polarize 16 0.6960 0.3900 7 polarize 17 0.6960 0.3900 9 polarize 18 0.6960 0.3900 10

Naphta-hf-diff-sw0-H0.65_cation:

atom 1 1 C "naphta-hf-diff-sw0" 6 12.011 3 atom 2 2 C "naphta-hf-diff-sw0" 6 12.011 3 atom 3 3 C "naphta-hf-diff-sw0" 6 12.011 3 atom 4 4 C "naphta-hf-diff-sw0" 6 12.011 3 atom 5 5 C "naphta-hf-diff-sw0" 6 12.011 3 atom 6 6 C "naphta-hf-diff-sw0" 6 12.011 3 atom 7 7 C "naphta-hf-diff-sw0" 6 12.011 3 atom 8 8 C "naphta-hf-diff-sw0" 6 12.011 3 atom 9 9 C "naphta-hf-diff-sw0" 6 12.011 3 atom 10 10 C "naphta-hf-diff-sw0" 6 12.011 3 atom 11 11 H "naphta-hf-diff-sw0" 1 1.008 1 atom 12 12 H "naphta-hf-diff-sw0" 1 1.008 1 atom 13 13 H "naphta-hf-diff-sw0" 1 1.008 1 atom 14 14 H "naphta-hf-diff-sw0" 1 1.008 1 atom 15 15 H "naphta-hf-diff-sw0" 1 1.008 1 atom 16 16 H "naphta-hf-diff-sw0" 1 1.008 1 atom 17 17 H "naphta-hf-diff-sw0" 1 1.008 1 atom 18 18 H "naphta-hf-diff-sw0" 1 1.008 1 multipole 1 2 5 2.68043 1.98238 0.00000 7.93205 3.01740 0.00000 12.18751 2.67655 0.00000 15.20491 multipole 2 3 1 0.05321 1.07355 0.00000 1.34944 3.27102 0.00000 0.50987 16.45933 0.00000 2.76115 multipole 3 8 2 2.98203 0.09359 0.00000 0.98623 9.28687 0.00000 1.15108 0.03938 0.00000 8.13579 multipole 4 3 10 0.01266 1.10535 0.00000 1.46955 3.43462 0.00000 0.66305 16.36401 0.00000 2.77157 multipole 5 1 9 0.12485





Naphta-hf-diff-sw0-H0.65_neutral:

atom 1 1 C "naphta-hf-diff-sw0" 6 12.011 3 atom 2 2 C "naphta-hf-diff-sw0" 6 12.011 3 atom 3 3 C "naphta-hf-diff-sw0" 6 12.011 3 atom 4 4 C "naphta-hf-diff-sw0" 6 12.011 3 atom 5 5 C "naphta-hf-diff-sw0" 6 12.011 3 atom 6 6 C "naphta-hf-diff-sw0" 6 12.011 3 atom 7 7 C "naphta-hf-diff-sw0" 6 12.011 3 atom 8 8 C "naphta-hf-diff-sw0" 6 12.011 3 atom 9 9 C "naphta-hf-diff-sw0" 6 12.011 3 atom 10 10 C "naphta-hf-diff-sw0" 6 12.011 3 atom 11 11 H "naphta-hf-diff-sw0" 1 1.008 1 atom 12 12 H "naphta-hf-diff-sw0" 1 1.008 1 atom 13 13 H "naphta-hf-diff-sw0" 1 1.008 1 atom 14 14 H "naphta-hf-diff-sw0" 1 1.008 1 atom 15 15 H "naphta-hf-diff-sw0" 1 1.008 1 atom 16 16 H "naphta-hf-diff-sw0" 1 1.008 1


atom 17 17 H "naphta-hf-diff-sw0" 1 1.008 1 atom 18 18 H "naphta-hf-diff-sw0" 1 1.008 1 multipole 1 2 5 2.44067 1.86459 0.00000 7.21818 3.68862 0.00000 11.22593 2.82471 0.00000 14.91455 multipole 2 3 1 0.09269 0.98955 0.00000 1.05456 4.27175 0.00000 1.47019 13.95709 0.00000 2.80156 multipole 3 8 2 2.53403 0.28648 0.00000 1.04291 7.37937 0.00000 0.38323 0.47130 0.00000 6.99614 multipole 4 3 10 0.06356 1.04733 0.00000 0.86543 4.22512 0.00000 1.85636 14.15404 0.00000 2.36876 multipole 5 1 9 0.00124 1.17694 0.00000 0.72092 8.39926 0.00000 0.47849 1.70737 0.00000 7.92077 multipole 6 7 10 2.44067 1.86459 0.00000 7.21818 3.68862 0.00000 11.22593 2.82471 0.00000 14.91455 multipole 7 8 6 0.09269 0.98955 0.00000 1.05456 4.27175 0.00000 1.47019 13.95709 0.00000 2.80156 multipole 8 3 7 2.53403 0.28648 0.00000 1.04291 7.37937 0.00000 0.38323 0.47130 0.00000 6.99614 multipole 9 8 5 0.06356 1.04733 0.00000 0.86543 4.22512 0.00000 1.85636 14.15404 0.00000 2.36876 multipole 10 4 6 0.00124 1.17694 0.00000 0.72092 8.39926 0.00000 0.47849 1.70737 0.00000 7.92077


multipole 11 1 2 0.00384 0.02641 0.00000 0.14662 0.00395 0.00000 0.02001 0.02089 0.00000 0.02396 multipole 12 2 1 0.03602 0.00076 0.00000 0.17546 0.02623 0.00000 0.01941 0.01477 0.00000 0.00682 multipole 13 4 3 0.04729 0.00159 0.00000 0.16954 0.02683 0.00000 0.02560 0.01927 0.00000 0.00123 multipole 14 5 1 0.01400 0.02741 0.00000 0.15346 0.00025 0.00000 0.01539 0.02196 0.00000 0.01514 multipole 15 6 7 0.00384 0.02641 0.00000 0.14662 0.00395 0.00000 0.02001 0.02089 0.00000 0.02396 multipole 16 7 6 0.03602 0.00076 0.00000 0.17546 0.02623 0.00000 0.01941 0.01477 0.00000 0.00682 multipole 17 9 5 0.04729 0.00156 0.00000 0.16954 0.02682 0.00000 0.02559 0.01924 0.00000 0.00123 multipole 18 10 4 0.01400 0.02745 0.00000 0.15346 0.00025 0.00000 0.01539 0.02199 0.00000 0.01514 polarize 1 1.7500 0.3900 2 5 11 polarize 2 1.7500 0.3900 1 3 12 polarize 3 1.7500 0.3900 2 4 8 polarize 4 1.7500 0.3900 3 10 13 polarize 5 1.7500 0.3900 1 9 14 polarize 6 1.7500 0.3900 7 10 15 polarize 7 1.7500 0.3900 6 8 16 polarize 8 1.7500 0.3900 3 7 9 polarize 9 1.7500 0.3900 5 8 17 polarize 10 1.7500 0.3900 4 6 18 polarize 11 0.6960 0.3900 1 polarize 12 0.6960 0.3900 2


polarize 13 0.6960 0.3900 4 polarize 14 0.6960 0.3900 5 polarize 15 0.6960 0.3900 6 polarize 16 0.6960 0.3900 7 polarize 17 0.6960 0.3900 9 polarize 18 0.6960 0.3900 10


atom 1 1 C "naphta-hf-diff-sw4" 6 12.011 3 atom 2 2 C "naphta-hf-diff-sw4" 6 12.011 3 atom 3 3 C "naphta-hf-diff-sw4" 6 12.011 3 atom 4 4 C "naphta-hf-diff-sw4" 6 12.011 3 atom 5 5 C "naphta-hf-diff-sw4" 6 12.011 3 atom 6 6 C "naphta-hf-diff-sw4" 6 12.011 3 atom 7 7 C "naphta-hf-diff-sw4" 6 12.011 3 atom 8 8 C "naphta-hf-diff-sw4" 6 12.011 3 atom 9 9 C "naphta-hf-diff-sw4" 6 12.011 3 atom 10 10 C "naphta-hf-diff-sw4" 6 12.011 3 atom 11 11 H "naphta-hf-diff-sw4" 1 1.008 1 atom 12 12 H "naphta-hf-diff-sw4" 1 1.008 1 atom 13 13 H "naphta-hf-diff-sw4" 1 1.008 1 atom 14 14 H "naphta-hf-diff-sw4" 1 1.008 1 atom 15 15 H "naphta-hf-diff-sw4" 1 1.008 1 atom 16 16 H "naphta-hf-diff-sw4" 1 1.008 1 atom 17 17 H "naphta-hf-diff-sw4" 1 1.008 1 atom 18 18 H "naphta-hf-diff-sw4" 1 1.008 1 multipole 1 2 5 0.03704 0.01881 0.00000 0.00813 0.71468 0.00000 1.85635 0.04225 0.00000 1.14167 multipole 2 3 1 0.04818 0.00815 0.00000 0.09859 1.01697 0.00000 1.78899 0.00087 0.00000 0.77202 multipole 3 8 2 0.06012 0.00195 0.00000 0.09035 0.87498 0.00000 1.48984 0.00625 0.00000 0.61486 multipole 4 3 10 0.03234 0.03181 0.00000 0.07612 1.03573 0.00000 1.80902 0.04407 0.00000 0.77329 multipole 5 1 9 0.05732 0.01221 0.00000 0.04626 0.76006 0.00000 1.84636 0.01472 0.00000 1.08630 multipole 6 7 10 0.03704






atom 1 1 C "naphta-hf-diff-sw4" 6 12.011 3 atom 2 2 C "naphta-hf-diff-sw4" 6 12.011 3 atom 3 3 C "naphta-hf-diff-sw4" 6 12.011 3 atom 4 4 C "naphta-hf-diff-sw4" 6 12.011 3 atom 5 5 C "naphta-hf-diff-sw4" 6 12.011 3 atom 6 6 C "naphta-hf-diff-sw4" 6 12.011 3 atom 7 7 C "naphta-hf-diff-sw4" 6 12.011 3 atom 8 8 C "naphta-hf-diff-sw4" 6 12.011 3 atom 9 9 C "naphta-hf-diff-sw4" 6 12.011 3 atom 10 10 C "naphta-hf-diff-sw4" 6 12.011 3 atom 11 11 H "naphta-hf-diff-sw4" 1 1.008 1 atom 12 12 H "naphta-hf-diff-sw4" 1 1.008 1 atom 13 13 H "naphta-hf-diff-sw4" 1 1.008 1 atom 14 14 H "naphta-hf-diff-sw4" 1 1.008 1 atom 15 15 H "naphta-hf-diff-sw4" 1 1.008 1 atom 16 16 H "naphta-hf-diff-sw4" 1 1.008 1 atom 17 17 H "naphta-hf-diff-sw4" 1 1.008 1 atom 18 18 H "naphta-hf-diff-sw4" 1 1.008 1 multipole 1 2 5 0.04216 0.01971 0.00000 0.08275






polarize 18 0.6960 0.3900 10 Naphta-hf-diff-sw4-H0.325_neutral:

atom 1 1 C "naphta-hf-diff-sw4" 6 12.011 3 atom 2 2 C "naphta-hf-diff-sw4" 6 12.011 3 atom 3 3 C "naphta-hf-diff-sw4" 6 12.011 3 atom 4 4 C "naphta-hf-diff-sw4" 6 12.011 3 atom 5 5 C "naphta-hf-diff-sw4" 6 12.011 3 atom 6 6 C "naphta-hf-diff-sw4" 6 12.011 3 atom 7 7 C "naphta-hf-diff-sw4" 6 12.011 3 atom 8 8 C "naphta-hf-diff-sw4" 6 12.011 3 atom 9 9 C "naphta-hf-diff-sw4" 6 12.011 3 atom 10 10 C "naphta-hf-diff-sw4" 6 12.011 3 atom 11 11 H "naphta-hf-diff-sw4" 1 1.008 1 atom 12 12 H "naphta-hf-diff-sw4" 1 1.008 1 atom 13 13 H "naphta-hf-diff-sw4" 1 1.008 1 atom 14 14 H "naphta-hf-diff-sw4" 1 1.008 1 atom 15 15 H "naphta-hf-diff-sw4" 1 1.008 1 atom 16 16 H "naphta-hf-diff-sw4" 1 1.008 1 atom 17 17 H "naphta-hf-diff-sw4" 1 1.008 1 atom 18 18 H "naphta-hf-diff-sw4" 1 1.008 1 multipole 1 2 5 0.00598 0.01940 0.00000 0.06392 0.47197 0.00000 1.41174 0.04068 0.00000 0.93977 multipole 2 3 1 0.02165 0.02595 0.00000 0.05763 0.77460 0.00000 1.38160 0.07227 0.00000 0.60700 multipole 3 8 2 0.04884 0.00200 0.00000 0.08624 0.76375 0.00000 1.29614 0.00619 0.00000 0.53239 multipole 4 3 10 0.00634 0.06525 0.00000 0.03683 0.79589 0.00000 1.39713 0.11414 0.00000 0.60124 multipole 5 1 9 0.02522 0.01449 0.00000 0.01271 0.51170 0.00000 1.39419 0.02246 0.00000 0.88249 multipole 6 7 10 0.00598 0.01940 0.00000 0.06392 0.47197 0.00000 1.41174 0.04068 0.00000 0.93977




0.00000 0.16974 0.00626 0.00000 0.16170 multipole 18 10 4 0.02990 0.00321 0.00000 0.15335 0.00980 0.00000 0.17268 0.00030 0.00000 0.18248 polarize 1 1.7500 0.3900 2 5 11 polarize 2 1.7500 0.3900 1 3 12 polarize 3 1.7500 0.3900 2 4 8 polarize 4 1.7500 0.3900 3 10 13 polarize 5 1.7500 0.3900 1 9 14 polarize 6 1.7500 0.3900 7 10 15 polarize 7 1.7500 0.3900 6 8 16 polarize 8 1.7500 0.3900 3 7 9 polarize 9 1.7500 0.3900 5 8 17 polarize 10 1.7500 0.3900 4 6 18 polarize 11 0.6960 0.3900 1 polarize 12 0.6960 0.3900 2 polarize 13 0.6960 0.3900 4 polarize 14 0.6960 0.3900 5 polarize 15 0.6960 0.3900 6 polarize 16 0.6960 0.3900 7 polarize 17 0.6960 0.3900 9 polarize 18 0.6960 0.3900 10


atom 1 1 C "naphta-hf-diff-sw4" 6 12.011 3 atom 2 2 C "naphta-hf-diff-sw4" 6 12.011 3 atom 3 3 C "naphta-hf-diff-sw4" 6 12.011 3 atom 4 4 C "naphta-hf-diff-sw4" 6 12.011 3 atom 5 5 C "naphta-hf-diff-sw4" 6 12.011 3 atom 6 6 C "naphta-hf-diff-sw4" 6 12.011 3 atom 7 7 C "naphta-hf-diff-sw4" 6 12.011 3 atom 8 8 C "naphta-hf-diff-sw4" 6 12.011 3 atom 9 9 C "naphta-hf-diff-sw4" 6 12.011 3 atom 10 10 C "naphta-hf-diff-sw4" 6 12.011 3 atom 11 11 H "naphta-hf-diff-sw4" 1 1.008 1 atom 12 12 H "naphta-hf-diff-sw4" 1 1.008 1 atom 13 13 H "naphta-hf-diff-sw4" 1 1.008 1 atom 14 14 H "naphta-hf-diff-sw4" 1 1.008 1 atom 15 15 H "naphta-hf-diff-sw4" 1 1.008 1 atom 16 16 H "naphta-hf-diff-sw4" 1 1.008 1 atom 17 17 H "naphta-hf-diff-sw4" 1 1.008 1 atom 18 18 H "naphta-hf-diff-sw4" 1 1.008 1 multipole 1 2 5 0.61507 0.02394 0.00000 0.73245 0.53873 0.00000 1.58620 0.02224 0.00000 1.04747 multipole 2 3 1 0.56625




0.22363 0.00000 0.04400 multipole 13 4 3 0.73515 0.06249 0.00000 0.07628 0.66994 0.00000 0.62773 0.24457 0.00000 0.04221 multipole 14 5 1 0.71783 0.00570 0.00000 0.06519 0.43609 0.00000 0.63350 0.05846 0.00000 0.19741 multipole 15 6 7 0.75483 0.00040 0.00000 0.08556 0.44388 0.00000 0.65144 0.05563 0.00000 0.20756 multipole 16 7 6 0.70161 0.06408 0.00000 0.05142 0.65459 0.00000 0.61059 0.22363 0.00000 0.04400 multipole 17 9 5 0.73515 0.06247 0.00000 0.07628 0.66962 0.00000 0.62741 0.24459 0.00000 0.04221 multipole 18 10 4 0.71783 0.00589 0.00000 0.06519 0.43589 0.00000 0.63330 0.05891 0.00000 0.19741 polarize 1 1.7500 0.3900 2 5 11 polarize 2 1.7500 0.3900 1 3 12 polarize 3 1.7500 0.3900 2 4 8 polarize 4 1.7500 0.3900 3 10 13 polarize 5 1.7500 0.3900 1 9 14 polarize 6 1.7500 0.3900 7 10 15 polarize 7 1.7500 0.3900 6 8 16 polarize 8 1.7500 0.3900 3 7 9 polarize 9 1.7500 0.3900 5 8 17 polarize 10 1.7500 0.3900 4 6 18 polarize 11 0.6960 0.3900 1 polarize 12 0.6960 0.3900 2 polarize 13 0.6960 0.3900 4 polarize 14 0.6960 0.3900 5 polarize 15 0.6960 0.3900 6 polarize 16 0.6960 0.3900 7 polarize 17 0.6960 0.3900 9 polarize 18 0.6960 0.3900 10



atom 1 1 C "naphta-hf-diff-sw4" 6 12.011 3 atom 2 2 C "naphta-hf-diff-sw4" 6 12.011 3 atom 3 3 C "naphta-hf-diff-sw4" 6 12.011 3 atom 4 4 C "naphta-hf-diff-sw4" 6 12.011 3 atom 5 5 C "naphta-hf-diff-sw4" 6 12.011 3 atom 6 6 C "naphta-hf-diff-sw4" 6 12.011 3 atom 7 7 C "naphta-hf-diff-sw4" 6 12.011 3 atom 8 8 C "naphta-hf-diff-sw4" 6 12.011 3 atom 9 9 C "naphta-hf-diff-sw4" 6 12.011 3 atom 10 10 C "naphta-hf-diff-sw4" 6 12.011 3 atom 11 11 H "naphta-hf-diff-sw4" 1 1.008 1 atom 12 12 H "naphta-hf-diff-sw4" 1 1.008 1 atom 13 13 H "naphta-hf-diff-sw4" 1 1.008 1 atom 14 14 H "naphta-hf-diff-sw4" 1 1.008 1 atom 15 15 H "naphta-hf-diff-sw4" 1 1.008 1 atom 16 16 H "naphta-hf-diff-sw4" 1 1.008 1 atom 17 17 H "naphta-hf-diff-sw4" 1 1.008 1 atom 18 18 H "naphta-hf-diff-sw4" 1 1.008 1 multipole 1 2 5 0.65875 0.00739 0.00000 0.73601 0.39327 0.00000 1.24925 0.02972 0.00000 0.85598 multipole 2 3 1 0.66178 0.57978 0.00000 0.35793 0.73315 0.00000 1.09863 0.18668 0.00000 0.36548 multipole 3 8 2 0.04755 0.01046 0.00000 0.05440 0.67977 0.00000 1.35927 0.00528 0.00000 0.67950 multipole 4 3 10 0.68904 0.60246 0.00000 0.40030 0.73059 0.00000 1.08514 0.19493 0.00000 0.35455 multipole 5 1 9 0.67948 0.02858 0.00000 0.68996 0.35571 0.00000 1.13679 0.02091 0.00000 0.78108 multipole 6 7 10 0.65875 0.00739 0.00000 0.73601 0.39327 0.00000 1.24925 0.02972 0.00000 0.85598 multipole 7 8 6 0.66178 0.57978 0.00000 0.35793 0.73315 0.00000 1.09863 0.18668 0.00000 0.36548




0.08058 0.00000 0.37644 0.00259 0.00000 0.45702 polarize 1 1.7500 0.3900 2 5 11 polarize 2 1.7500 0.3900 1 3 12 polarize 3 1.7500 0.3900 2 4 8 polarize 4 1.7500 0.3900 3 10 13 polarize 5 1.7500 0.3900 1 9 14 polarize 6 1.7500 0.3900 7 10 15 polarize 7 1.7500 0.3900 6 8 16 polarize 8 1.7500 0.3900 3 7 9 polarize 9 1.7500 0.3900 5 8 17 polarize 10 1.7500 0.3900 4 6 18 polarize 11 0.6960 0.3900 1 polarize 12 0.6960 0.3900 2 polarize 13 0.6960 0.3900 4 polarize 14 0.6960 0.3900 5 polarize 15 0.6960 0.3900 6 polarize 16 0.6960 0.3900 7 polarize 17 0.6960 0.3900 9 polarize 18 0.6960 0.3900 10

Naphta-hf-diff-sw4-H0.65_neutral:

atom 1 1 C "naphta-hf-diff-sw4" 6 12.011 3 atom 2 2 C "naphta-hf-diff-sw4" 6 12.011 3 atom 3 3 C "naphta-hf-diff-sw4" 6 12.011 3 atom 4 4 C "naphta-hf-diff-sw4" 6 12.011 3 atom 5 5 C "naphta-hf-diff-sw4" 6 12.011 3 atom 6 6 C "naphta-hf-diff-sw4" 6 12.011 3 atom 7 7 C "naphta-hf-diff-sw4" 6 12.011 3 atom 8 8 C "naphta-hf-diff-sw4" 6 12.011 3 atom 9 9 C "naphta-hf-diff-sw4" 6 12.011 3 atom 10 10 C "naphta-hf-diff-sw4" 6 12.011 3 atom 11 11 H "naphta-hf-diff-sw4" 1 1.008 1 atom 12 12 H "naphta-hf-diff-sw4" 1 1.008 1 atom 13 13 H "naphta-hf-diff-sw4" 1 1.008 1 atom 14 14 H "naphta-hf-diff-sw4" 1 1.008 1 atom 15 15 H "naphta-hf-diff-sw4" 1 1.008 1 atom 16 16 H "naphta-hf-diff-sw4" 1 1.008 1 atom 17 17 H "naphta-hf-diff-sw4" 1 1.008 1 atom 18 18 H "naphta-hf-diff-sw4" 1 1.008 1 multipole 1 2 5 0.62502 0.02431 0.00000 0.73558 0.44970 0.00000 1.40997 0.02194 0.00000 0.96027 multipole 2 3 1 0.57462 0.59921 0.00000 0.34518 0.89790 0.00000 1.40493 0.19439 0.00000 0.50703




0.00000 0.51040 0.00825 0.00000 0.56459 multipole 14 5 1 0.59821 0.00459 0.00000 0.26788 0.03703 0.00000 0.50369 0.00305 0.00000 0.54072 multipole 15 6 7 0.63793 0.00818 0.00000 0.24547 0.06311 0.00000 0.52363 0.00201 0.00000 0.58674 multipole 16 7 6 0.59268 0.00123 0.00000 0.27893 0.03657 0.00000 0.49013 0.01029 0.00000 0.52670 multipole 17 9 5 0.62653 0.00134 0.00000 0.25832 0.05430 0.00000 0.51029 0.00826 0.00000 0.56459 multipole 18 10 4 0.59821 0.00458 0.00000 0.26788 0.03707 0.00000 0.50364 0.00304 0.00000 0.54071 polarize 1 1.7500 0.3900 2 5 11 polarize 2 1.7500 0.3900 1 3 12 polarize 3 1.7500 0.3900 2 4 8 polarize 4 1.7500 0.3900 3 10 13 polarize 5 1.7500 0.3900 1 9 14 polarize 6 1.7500 0.3900 7 10 15 polarize 7 1.7500 0.3900 6 8 16 polarize 8 1.7500 0.3900 3 7 9 polarize 9 1.7500 0.3900 5 8 17 polarize 10 1.7500 0.3900 4 6 18 polarize 11 0.6960 0.3900 1 polarize 12 0.6960 0.3900 2 polarize 13 0.6960 0.3900 4 polarize 14 0.6960 0.3900 5 polarize 15 0.6960 0.3900 6 polarize 16 0.6960 0.3900 7 polarize 17 0.6960 0.3900 9 polarize 18 0.6960 0.3900 10

Naphta-hf-nodiff-sw0-H0.325_anion:

atom 1 1 C "naphta-hf-nodiff-s" 6 12.011 3 atom 2 2 C "naphta-hf-nodiff-s" 6 12.011 3 atom 3 3 C "naphta-hf-nodiff-s" 6 12.011 3 atom 4 4 C "naphta-hf-nodiff-s" 6 12.011 3


atom 5 5 C "naphta-hf-nodiff-s" 6 12.011 3 atom 6 6 C "naphta-hf-nodiff-s" 6 12.011 3 atom 7 7 C "naphta-hf-nodiff-s" 6 12.011 3 atom 8 8 C "naphta-hf-nodiff-s" 6 12.011 3 atom 9 9 C "naphta-hf-nodiff-s" 6 12.011 3 atom 10 10 C "naphta-hf-nodiff-s" 6 12.011 3 atom 11 11 H "naphta-hf-nodiff-s" 1 1.008 1 atom 12 12 H "naphta-hf-nodiff-s" 1 1.008 1 atom 13 13 H "naphta-hf-nodiff-s" 1 1.008 1 atom 14 14 H "naphta-hf-nodiff-s" 1 1.008 1 atom 15 15 H "naphta-hf-nodiff-s" 1 1.008 1 atom 16 16 H "naphta-hf-nodiff-s" 1 1.008 1 atom 17 17 H "naphta-hf-nodiff-s" 1 1.008 1 atom 18 18 H "naphta-hf-nodiff-s" 1 1.008 1 multipole 1 2 5 0.06232 0.08739 0.00000 0.02757 0.00288 0.00000 0.39865 0.08178 0.00000 0.39577 multipole 2 3 1 0.12340 0.03990 0.00000 0.05965 0.43835 0.00000 0.81158 0.07733 0.00000 0.37323 multipole 3 8 2 0.01303 0.00078 0.00000 0.01332 0.12276 0.00000 0.09749 0.01134 0.00000 0.02527 multipole 4 3 10 0.10642 0.03637 0.00000 0.04249 0.46037 0.00000 0.83134 0.11969 0.00000 0.37097 multipole 5 1 9 0.08673 0.07885 0.00000 0.01476 0.05083 0.00000 0.35277 0.06801 0.00000 0.30194 multipole 6 7 10 0.06232 0.08739 0.00000 0.02757 0.00288 0.00000 0.39865 0.08178 0.00000 0.39577 multipole 7 8 6 0.12340 0.03990 0.00000 0.05965 0.43835 0.00000 0.81158 0.07733 0.00000 0.37323 multipole 8 3 7 0.01303 0.00078 0.00000 0.01332 0.12276





Naphta-hf-nodiff-sw0-H0.325_cation:

atom 1 1 C "naphta-hf-nodiff-s" 6 12.011 3 atom 2 2 C "naphta-hf-nodiff-s" 6 12.011 3 atom 3 3 C "naphta-hf-nodiff-s" 6 12.011 3 atom 4 4 C "naphta-hf-nodiff-s" 6 12.011 3 atom 5 5 C "naphta-hf-nodiff-s" 6 12.011 3 atom 6 6 C "naphta-hf-nodiff-s" 6 12.011 3 atom 7 7 C "naphta-hf-nodiff-s" 6 12.011 3 atom 8 8 C "naphta-hf-nodiff-s" 6 12.011 3 atom 9 9 C "naphta-hf-nodiff-s" 6 12.011 3 atom 10 10 C "naphta-hf-nodiff-s" 6 12.011 3 atom 11 11 H "naphta-hf-nodiff-s" 1 1.008 1 atom 12 12 H "naphta-hf-nodiff-s" 1 1.008 1 atom 13 13 H "naphta-hf-nodiff-s" 1 1.008 1 atom 14 14 H "naphta-hf-nodiff-s" 1 1.008 1 atom 15 15 H "naphta-hf-nodiff-s" 1 1.008 1 atom 16 16 H "naphta-hf-nodiff-s" 1 1.008 1 atom 17 17 H "naphta-hf-nodiff-s" 1 1.008 1 atom 18 18 H "naphta-hf-nodiff-s" 1 1.008 1 multipole 1 2 5 0.02236 0.01113 0.00000 0.06214 0.02128 0.00000 0.13323 0.02167 0.00000 0.15451 multipole 2 3 1 0.11878 0.02082 0.00000 0.10614 0.10602 0.00000 0.09898 0.07724 0.00000 0.00704 multipole 3 8 2 0.10035 0.04706 0.00000 0.05672 0.21430





Naphta-hf-nodiff-sw0-H0.325_neutral:

atom 1 1 C "naphta-hf-nodiff-s" 6 12.011 3 atom 2 2 C "naphta-hf-nodiff-s" 6 12.011 3 atom 3 3 C "naphta-hf-nodiff-s" 6 12.011 3 atom 4 4 C "naphta-hf-nodiff-s" 6 12.011 3 atom 5 5 C "naphta-hf-nodiff-s" 6 12.011 3 atom 6 6 C "naphta-hf-nodiff-s" 6 12.011 3 atom 7 7 C "naphta-hf-nodiff-s" 6 12.011 3 atom 8 8 C "naphta-hf-nodiff-s" 6 12.011 3


atom 9 9 C "naphta-hf-nodiff-s" 6 12.011 3 atom 10 10 C "naphta-hf-nodiff-s" 6 12.011 3 atom 11 11 H "naphta-hf-nodiff-s" 1 1.008 1 atom 12 12 H "naphta-hf-nodiff-s" 1 1.008 1 atom 13 13 H "naphta-hf-nodiff-s" 1 1.008 1 atom 14 14 H "naphta-hf-nodiff-s" 1 1.008 1 atom 15 15 H "naphta-hf-nodiff-s" 1 1.008 1 atom 16 16 H "naphta-hf-nodiff-s" 1 1.008 1 atom 17 17 H "naphta-hf-nodiff-s" 1 1.008 1 atom 18 18 H "naphta-hf-nodiff-s" 1 1.008 1 multipole 1 2 5 0.00025 0.07920 0.00000 0.01467 0.11749 0.00000 0.22301 0.06302 0.00000 0.34050 multipole 2 3 1 0.00558 0.05056 0.00000 0.13110 0.10130 0.00000 0.28744 0.15980 0.00000 0.18614 multipole 3 8 2 0.07935 0.00161 0.00000 0.00490 0.16162 0.00000 0.14037 0.00788 0.00000 0.02125 multipole 4 3 10 0.02248 0.06294 0.00000 0.11658 0.12493 0.00000 0.31164 0.19355 0.00000 0.18671 multipole 5 1 9 0.04684 0.08493 0.00000 0.05542 0.03486 0.00000 0.17573 0.07285 0.00000 0.14087 multipole 6 7 10 0.00025 0.07920 0.00000 0.01467 0.11749 0.00000 0.22301 0.06302 0.00000 0.34050 multipole 7 8 6 0.00558 0.05056 0.00000 0.13110 0.10130 0.00000 0.28744 0.15980 0.00000 0.18614 multipole 8 3 7 0.07935 0.00161 0.00000 0.00490 0.16162 0.00000 0.14037 0.00788 0.00000 0.02125 multipole 9 8 5 0.02248 0.06294 0.00000 0.11658


0.12493 0.00000 0.31164 0.19355 0.00000 0.18671 multipole 10 4 6 0.04684 0.08493 0.00000 0.05542 0.03486 0.00000 0.17573 0.07285 0.00000 0.14087 multipole 11 1 2 0.02044 0.00355 0.00000 0.12673 0.01194 0.00000 0.01963 0.00271 0.00000 0.03157 multipole 12 2 1 0.02695 0.00235 0.00000 0.14202 0.00435 0.00000 0.01149 0.00187 0.00000 0.01584 multipole 13 4 3 0.01921 0.00411 0.00000 0.13532 0.00750 0.00000 0.01521 0.00303 0.00000 0.02271 multipole 14 5 1 0.03128 0.00609 0.00000 0.13374 0.00851 0.00000 0.01557 0.00458 0.00000 0.02408 multipole 15 6 7 0.02044 0.00355 0.00000 0.12673 0.01194 0.00000 0.01963 0.00271 0.00000 0.03157 multipole 16 7 6 0.02695 0.00235 0.00000 0.14202 0.00435 0.00000 0.01149 0.00187 0.00000 0.01584 multipole 17 9 5 0.01921 0.00412 0.00000 0.13532 0.00750 0.00000 0.01521 0.00304 0.00000 0.02271 multipole 18 10 4 0.03128 0.00611 0.00000 0.13374 0.00851 0.00000 0.01557 0.00459 0.00000 0.02408 polarize 1 1.7500 0.3900 2 5 11 polarize 2 1.7500 0.3900 1 3 12 polarize 3 1.7500 0.3900 2 4 8 polarize 4 1.7500 0.3900 3 10 13




atom 1 1 C "naphta-hf-nodiff-s" 6 12.011 3 atom 2 2 C "naphta-hf-nodiff-s" 6 12.011 3 atom 3 3 C "naphta-hf-nodiff-s" 6 12.011 3 atom 4 4 C "naphta-hf-nodiff-s" 6 12.011 3 atom 5 5 C "naphta-hf-nodiff-s" 6 12.011 3 atom 6 6 C "naphta-hf-nodiff-s" 6 12.011 3 atom 7 7 C "naphta-hf-nodiff-s" 6 12.011 3 atom 8 8 C "naphta-hf-nodiff-s" 6 12.011 3 atom 9 9 C "naphta-hf-nodiff-s" 6 12.011 3 atom 10 10 C "naphta-hf-nodiff-s" 6 12.011 3 atom 11 11 H "naphta-hf-nodiff-s" 1 1.008 1 atom 12 12 H "naphta-hf-nodiff-s" 1 1.008 1 atom 13 13 H "naphta-hf-nodiff-s" 1 1.008 1 atom 14 14 H "naphta-hf-nodiff-s" 1 1.008 1 atom 15 15 H "naphta-hf-nodiff-s" 1 1.008 1 atom 16 16 H "naphta-hf-nodiff-s" 1 1.008 1 atom 17 17 H "naphta-hf-nodiff-s" 1 1.008 1 atom 18 18 H "naphta-hf-nodiff-s" 1 1.008 1 multipole 1 2 5 0.01660 0.08702 0.00000 0.06368 0.01066 0.00000 0.40118 0.08213 0.00000 0.41184 multipole 2 3 1 0.08566 0.01396 0.00000 0.03909 0.44240 0.00000 0.81112 0.10234 0.00000 0.36872 multipole 3 8 2 0.01303 0.00079 0.00000 0.01333 0.12277 0.00000 0.09748 0.01135 0.00000 0.02529 multipole 4 3 10 0.06180 0.00176 0.00000 0.02532 0.48190




multipole 15 6 7 0.07410 0.00039 0.00000 0.15492 0.00379 0.00000 0.01795 0.00002 0.00000 0.01416 multipole 16 7 6 0.06543 0.01110 0.00000 0.16737 0.01437 0.00000 0.01035 0.01216 0.00000 0.00402 multipole 17 9 5 0.07438 0.00776 0.00000 0.16421 0.01061 0.00000 0.01411 0.00958 0.00000 0.00350 multipole 18 10 4 0.06442 0.00302 0.00000 0.15923 0.00769 0.00000 0.01312 0.00220 0.00000 0.00543 polarize 1 1.7500 0.3900 2 5 11 polarize 2 1.7500 0.3900 1 3 12 polarize 3 1.7500 0.3900 2 4 8 polarize 4 1.7500 0.3900 3 10 13 polarize 5 1.7500 0.3900 1 9 14 polarize 6 1.7500 0.3900 7 10 15 polarize 7 1.7500 0.3900 6 8 16 polarize 8 1.7500 0.3900 3 7 9 polarize 9 1.7500 0.3900 5 8 17 polarize 10 1.7500 0.3900 4 6 18 polarize 11 0.6960 0.3900 1 polarize 12 0.6960 0.3900 2 polarize 13 0.6960 0.3900 4 polarize 14 0.6960 0.3900 5 polarize 15 0.6960 0.3900 6 polarize 16 0.6960 0.3900 7 polarize 17 0.6960 0.3900 9 polarize 18 0.6960 0.3900 10


atom 1 1 C "naphta-hf-nodiff-s" 6 12.011 3 atom 2 2 C "naphta-hf-nodiff-s" 6 12.011 3 atom 3 3 C "naphta-hf-nodiff-s" 6 12.011 3 atom 4 4 C "naphta-hf-nodiff-s" 6 12.011 3 atom 5 5 C "naphta-hf-nodiff-s" 6 12.011 3 atom 6 6 C "naphta-hf-nodiff-s" 6 12.011 3 atom 7 7 C "naphta-hf-nodiff-s" 6 12.011 3 atom 8 8 C "naphta-hf-nodiff-s" 6 12.011 3 atom 9 9 C "naphta-hf-nodiff-s" 6 12.011 3 atom 10 10 C "naphta-hf-nodiff-s" 6 12.011 3 atom 11 11 H "naphta-hf-nodiff-s" 1 1.008 1 atom 12 12 H "naphta-hf-nodiff-s" 1 1.008 1


atom 13 13 H "naphta-hf-nodiff-s" 1 1.008 1 atom 14 14 H "naphta-hf-nodiff-s" 1 1.008 1 atom 15 15 H "naphta-hf-nodiff-s" 1 1.008 1 atom 16 16 H "naphta-hf-nodiff-s" 1 1.008 1 atom 17 17 H "naphta-hf-nodiff-s" 1 1.008 1 atom 18 18 H "naphta-hf-nodiff-s" 1 1.008 1 multipole 1 2 5 0.07211 0.01105 0.00000 0.10027 0.03198 0.00000 0.13764 0.02136 0.00000 0.16962 multipole 2 3 1 0.16205 0.05228 0.00000 0.08564 0.09439 0.00000 0.09326 0.09831 0.00000 0.00113 multipole 3 8 2 0.10035 0.04706 0.00000 0.05671 0.21429 0.00000 0.27401 0.03328 0.00000 0.05972 multipole 4 3 10 0.18508 0.03516 0.00000 0.00521 0.02119 0.00000 0.04687 0.09756 0.00000 0.06806 multipole 5 1 9 0.09895 0.04141 0.00000 0.08596 0.06886 0.00000 0.08422 0.06350 0.00000 0.01536 multipole 6 7 10 0.07211 0.01105 0.00000 0.10027 0.03198 0.00000 0.13764 0.02136 0.00000 0.16962 multipole 7 8 6 0.16205 0.05228 0.00000 0.08564 0.09439 0.00000 0.09326 0.09831 0.00000 0.00113 multipole 8 3 7 0.10035 0.04706 0.00000 0.05671 0.21429 0.00000 0.27401 0.03328 0.00000 0.05972 multipole 9 8 5 0.18508 0.03516 0.00000 0.00521 0.02119 0.00000 0.04687 0.09756 0.00000 0.06806 multipole 10 4 6 0.09895


0.04141 0.00000 0.08596 0.06886 0.00000 0.08422 0.06350 0.00000 0.01536 multipole 11 1 2 0.00699 0.00024 0.00000 0.19104 0.01261 0.00000 0.00005 0.00051 0.00000 0.01256 multipole 12 2 1 0.02624 0.00498 0.00000 0.19548 0.02004 0.00000 0.00536 0.00113 0.00000 0.02540 multipole 13 4 3 0.01725 0.00059 0.00000 0.19095 0.01590 0.00000 0.00259 0.00208 0.00000 0.01849 multipole 14 5 1 0.03167 0.00317 0.00000 0.19347 0.01461 0.00000 0.00533 0.00231 0.00000 0.01994 multipole 15 6 7 0.00699 0.00024 0.00000 0.19104 0.01261 0.00000 0.00005 0.00051 0.00000 0.01256 multipole 16 7 6 0.02624 0.00498 0.00000 0.19548 0.02004 0.00000 0.00536 0.00113 0.00000 0.02540 multipole 17 9 5 0.01725 0.00062 0.00000 0.19095 0.01590 0.00000 0.00259 0.00206 0.00000 0.01849 multipole 18 10 4 0.03167 0.00313 0.00000 0.19347 0.01461 0.00000 0.00534 0.00228 0.00000 0.01995 polarize 1 1.7500 0.3900 2 5 11 polarize 2 1.7500 0.3900 1 3 12 polarize 3 1.7500 0.3900 2 4 8 polarize 4 1.7500 0.3900 3 10 13 polarize 5 1.7500 0.3900 1 9 14 polarize 6 1.7500 0.3900 7 10 15 polarize 7 1.7500 0.3900 6 8 16 polarize 8 1.7500 0.3900 3 7 9


polarize 9 1.7500 0.3900 5 8 17 polarize 10 1.7500 0.3900 4 6 18 polarize 11 0.6960 0.3900 1 polarize 12 0.6960 0.3900 2 polarize 13 0.6960 0.3900 4 polarize 14 0.6960 0.3900 5 polarize 15 0.6960 0.3900 6 polarize 16 0.6960 0.3900 7 polarize 17 0.6960 0.3900 9 polarize 18 0.6960 0.3900 10


atom 1 1 C "naphta-hf-nodiff-s" 6 12.011 3 atom 2 2 C "naphta-hf-nodiff-s" 6 12.011 3 atom 3 3 C "naphta-hf-nodiff-s" 6 12.011 3 atom 4 4 C "naphta-hf-nodiff-s" 6 12.011 3 atom 5 5 C "naphta-hf-nodiff-s" 6 12.011 3 atom 6 6 C "naphta-hf-nodiff-s" 6 12.011 3 atom 7 7 C "naphta-hf-nodiff-s" 6 12.011 3 atom 8 8 C "naphta-hf-nodiff-s" 6 12.011 3 atom 9 9 C "naphta-hf-nodiff-s" 6 12.011 3 atom 10 10 C "naphta-hf-nodiff-s" 6 12.011 3 atom 11 11 H "naphta-hf-nodiff-s" 1 1.008 1 atom 12 12 H "naphta-hf-nodiff-s" 1 1.008 1 atom 13 13 H "naphta-hf-nodiff-s" 1 1.008 1 atom 14 14 H "naphta-hf-nodiff-s" 1 1.008 1 atom 15 15 H "naphta-hf-nodiff-s" 1 1.008 1 atom 16 16 H "naphta-hf-nodiff-s" 1 1.008 1 atom 17 17 H "naphta-hf-nodiff-s" 1 1.008 1 atom 18 18 H "naphta-hf-nodiff-s" 1 1.008 1 multipole 1 2 5 0.04841 0.07987 0.00000 0.05235 0.12946 0.00000 0.22728 0.06237 0.00000 0.35674 multipole 2 3 1 0.04660 0.08032 0.00000 0.11094 0.11113 0.00000 0.29133 0.18209 0.00000 0.18020 multipole 3 8 2 0.07935 0.00161 0.00000 0.00491 0.16161 0.00000 0.14038 0.00789 0.00000 0.02123 multipole 4 3 10 0.06889 0.09749 0.00000 0.09839 0.14329 0.00000 0.32060 0.20470 0.00000 0.17731 multipole 5 1 9 0.00222 0.08508 0.00000 0.09369






atom 1 1 C "naphta-hf-nodiff-s" 6 12.011 3 atom 2 2 C "naphta-hf-nodiff-s" 6 12.011 3 atom 3 3 C "naphta-hf-nodiff-s" 6 12.011 3 atom 4 4 C "naphta-hf-nodiff-s" 6 12.011 3 atom 5 5 C "naphta-hf-nodiff-s" 6 12.011 3 atom 6 6 C "naphta-hf-nodiff-s" 6 12.011 3 atom 7 7 C "naphta-hf-nodiff-s" 6 12.011 3 atom 8 8 C "naphta-hf-nodiff-s" 6 12.011 3 atom 9 9 C "naphta-hf-nodiff-s" 6 12.011 3 atom 10 10 C "naphta-hf-nodiff-s" 6 12.011 3 atom 11 11 H "naphta-hf-nodiff-s" 1 1.008 1 atom 12 12 H "naphta-hf-nodiff-s" 1 1.008 1 atom 13 13 H "naphta-hf-nodiff-s" 1 1.008 1 atom 14 14 H "naphta-hf-nodiff-s" 1 1.008 1 atom 15 15 H "naphta-hf-nodiff-s" 1 1.008 1 atom 16 16 H "naphta-hf-nodiff-s" 1 1.008 1


atom 17 17 H "naphta-hf-nodiff-s" 1 1.008 1 atom 18 18 H "naphta-hf-nodiff-s" 1 1.008 1 multipole 1 2 5 0.07854 0.03798 0.00000 0.04384 0.52313 0.00000 1.59859 0.01942 0.00000 1.07546 multipole 2 3 1 0.12695 0.00828 0.00000 0.05662 0.91119 0.00000 1.65107 0.06368 0.00000 0.73988 multipole 3 8 2 0.04202 0.00120 0.00000 0.11590 0.75352 0.00000 1.29729 0.00596 0.00000 0.54377 multipole 4 3 10 0.11174 0.03061 0.00000 0.03425 0.93097 0.00000 1.66516 0.10697 0.00000 0.73419 multipole 5 1 9 0.09907 0.04406 0.00000 0.00814 0.56699 0.00000 1.58697 0.00148 0.00000 1.01998 multipole 6 7 10 0.07854 0.03798 0.00000 0.04384 0.52313 0.00000 1.59859 0.01942 0.00000 1.07546 multipole 7 8 6 0.12695 0.00828 0.00000 0.05662 0.91119 0.00000 1.65107 0.06368 0.00000 0.73988 multipole 8 3 7 0.04202 0.00120 0.00000 0.11590 0.75352 0.00000 1.29729 0.00596 0.00000 0.54377 multipole 9 8 5 0.11174 0.03061 0.00000 0.03425 0.93097 0.00000 1.66516 0.10697 0.00000 0.73419 multipole 10 4 6 0.09907 0.04406 0.00000 0.00814 0.56699 0.00000 1.58697 0.00148 0.00000 1.01998


multipole 11 1 2 0.02596 0.00182 0.00000 0.19338 0.00201 0.00000 0.17808 0.00074 0.00000 0.18009 multipole 12 2 1 0.00426 0.02257 0.00000 0.18321 0.02390 0.00000 0.18363 0.00995 0.00000 0.15973 multipole 13 4 3 0.01227 0.01941 0.00000 0.19162 0.02526 0.00000 0.18676 0.00813 0.00000 0.16150 multipole 14 5 1 0.00769 0.00602 0.00000 0.18433 0.00323 0.00000 0.17483 0.00257 0.00000 0.17806 multipole 15 6 7 0.02596 0.00182 0.00000 0.19338 0.00201 0.00000 0.17808 0.00074 0.00000 0.18009 multipole 16 7 6 0.00426 0.02257 0.00000 0.18321 0.02390 0.00000 0.18363 0.00995 0.00000 0.15973 multipole 17 9 5 0.01227 0.01939 0.00000 0.19162 0.02525 0.00000 0.18675 0.00812 0.00000 0.16150 multipole 18 10 4 0.00769 0.00606 0.00000 0.18433 0.00323 0.00000 0.17484 0.00257 0.00000 0.17807 polarize 1 1.7500 0.3900 2 5 11 polarize 2 1.7500 0.3900 1 3 12 polarize 3 1.7500 0.3900 2 4 8 polarize 4 1.7500 0.3900 3 10 13 polarize 5 1.7500 0.3900 1 9 14 polarize 6 1.7500 0.3900 7 10 15 polarize 7 1.7500 0.3900 6 8 16 polarize 8 1.7500 0.3900 3 7 9 polarize 9 1.7500 0.3900 5 8 17 polarize 10 1.7500 0.3900 4 6 18 polarize 11 0.6960 0.3900 1 polarize 12 0.6960 0.3900 2


polarize 13 0.6960 0.3900 4 polarize 14 0.6960 0.3900 5 polarize 15 0.6960 0.3900 6 polarize 16 0.6960 0.3900 7 polarize 17 0.6960 0.3900 9 polarize 18 0.6960 0.3900 10


atom 1 1 C "naphta-hf-nodiff-s" 6 12.011 3 atom 2 2 C "naphta-hf-nodiff-s" 6 12.011 3 atom 3 3 C "naphta-hf-nodiff-s" 6 12.011 3 atom 4 4 C "naphta-hf-nodiff-s" 6 12.011 3 atom 5 5 C "naphta-hf-nodiff-s" 6 12.011 3 atom 6 6 C "naphta-hf-nodiff-s" 6 12.011 3 atom 7 7 C "naphta-hf-nodiff-s" 6 12.011 3 atom 8 8 C "naphta-hf-nodiff-s" 6 12.011 3 atom 9 9 C "naphta-hf-nodiff-s" 6 12.011 3 atom 10 10 C "naphta-hf-nodiff-s" 6 12.011 3 atom 11 11 H "naphta-hf-nodiff-s" 1 1.008 1 atom 12 12 H "naphta-hf-nodiff-s" 1 1.008 1 atom 13 13 H "naphta-hf-nodiff-s" 1 1.008 1 atom 14 14 H "naphta-hf-nodiff-s" 1 1.008 1 atom 15 15 H "naphta-hf-nodiff-s" 1 1.008 1 atom 16 16 H "naphta-hf-nodiff-s" 1 1.008 1 atom 17 17 H "naphta-hf-nodiff-s" 1 1.008 1 atom 18 18 H "naphta-hf-nodiff-s" 1 1.008 1 multipole 1 2 5 0.04138 0.01905 0.00000 0.08497 0.39682 0.00000 1.19297 0.03634 0.00000 0.79615 multipole 2 3 1 0.08366 0.02548 0.00000 0.02104 0.56003 0.00000 1.00532 0.07730 0.00000 0.44529 multipole 3 8 2 0.05523 0.01384 0.00000 0.08693 0.75601 0.00000 1.27845 0.00117 0.00000 0.52244 multipole 4 3 10 0.10702 0.05365 0.00000 0.02742 0.58311 0.00000 1.01021 0.10976 0.00000 0.42710 multipole 5 1 9 0.07497 0.03715 0.00000 0.04030 0.35528 0.00000 1.02385 0.02687 0.00000 0.66857 multipole 6 7 10 0.04138






atom 1 1 C "naphta-hf-nodiff-s" 6 12.011 3 atom 2 2 C "naphta-hf-nodiff-s" 6 12.011 3 atom 3 3 C "naphta-hf-nodiff-s" 6 12.011 3 atom 4 4 C "naphta-hf-nodiff-s" 6 12.011 3 atom 5 5 C "naphta-hf-nodiff-s" 6 12.011 3 atom 6 6 C "naphta-hf-nodiff-s" 6 12.011 3 atom 7 7 C "naphta-hf-nodiff-s" 6 12.011 3 atom 8 8 C "naphta-hf-nodiff-s" 6 12.011 3 atom 9 9 C "naphta-hf-nodiff-s" 6 12.011 3 atom 10 10 C "naphta-hf-nodiff-s" 6 12.011 3 atom 11 11 H "naphta-hf-nodiff-s" 1 1.008 1 atom 12 12 H "naphta-hf-nodiff-s" 1 1.008 1 atom 13 13 H "naphta-hf-nodiff-s" 1 1.008 1 atom 14 14 H "naphta-hf-nodiff-s" 1 1.008 1 atom 15 15 H "naphta-hf-nodiff-s" 1 1.008 1 atom 16 16 H "naphta-hf-nodiff-s" 1 1.008 1 atom 17 17 H "naphta-hf-nodiff-s" 1 1.008 1 atom 18 18 H "naphta-hf-nodiff-s" 1 1.008 1 multipole 1 2 5 0.00584 0.01898 0.00000 0.07139




multipole 12 2 1 0.04370 0.01726 0.00000 0.14973 0.00057 0.00000 0.15653 0.00447 0.00000 0.15710 multipole 13 4 3 0.02569 0.01484 0.00000 0.15927 0.00031 0.00000 0.15841 0.00348 0.00000 0.15810 multipole 14 5 1 0.03022 0.00357 0.00000 0.15165 0.01865 0.00000 0.15823 0.00061 0.00000 0.17688 multipole 15 6 7 0.00965 0.00037 0.00000 0.16256 0.01717 0.00000 0.16078 0.00101 0.00000 0.17795 multipole 16 7 6 0.04370 0.01726 0.00000 0.14973 0.00057 0.00000 0.15653 0.00447 0.00000 0.15710 multipole 17 9 5 0.02569 0.01482 0.00000 0.15927 0.00030 0.00000 0.15840 0.00347 0.00000 0.15810 multipole 18 10 4 0.03022 0.00361 0.00000 0.15165 0.01865 0.00000 0.15822 0.00062 0.00000 0.17687 polarize 1 1.7500 0.3900 2 5 11 polarize 2 1.7500 0.3900 1 3 12 polarize 3 1.7500 0.3900 2 4 8 polarize 4 1.7500 0.3900 3 10 13 polarize 5 1.7500 0.3900 1 9 14 polarize 6 1.7500 0.3900 7 10 15 polarize 7 1.7500 0.3900 6 8 16 polarize 8 1.7500 0.3900 3 7 9 polarize 9 1.7500 0.3900 5 8 17 polarize 10 1.7500 0.3900 4 6 18 polarize 11 0.6960 0.3900 1 polarize 12 0.6960 0.3900 2 polarize 13 0.6960 0.3900 4 polarize 14 0.6960 0.3900 5 polarize 15 0.6960 0.3900 6 polarize 16 0.6960 0.3900 7 polarize 17 0.6960 0.3900 9 polarize 18 0.6960 0.3900 10



atom 1 1 C "naphta-hf-nodiff-s" 6 12.011 3 atom 2 2 C "naphta-hf-nodiff-s" 6 12.011 3 atom 3 3 C "naphta-hf-nodiff-s" 6 12.011 3 atom 4 4 C "naphta-hf-nodiff-s" 6 12.011 3 atom 5 5 C "naphta-hf-nodiff-s" 6 12.011 3 atom 6 6 C "naphta-hf-nodiff-s" 6 12.011 3 atom 7 7 C "naphta-hf-nodiff-s" 6 12.011 3 atom 8 8 C "naphta-hf-nodiff-s" 6 12.011 3 atom 9 9 C "naphta-hf-nodiff-s" 6 12.011 3 atom 10 10 C "naphta-hf-nodiff-s" 6 12.011 3 atom 11 11 H "naphta-hf-nodiff-s" 1 1.008 1 atom 12 12 H "naphta-hf-nodiff-s" 1 1.008 1 atom 13 13 H "naphta-hf-nodiff-s" 1 1.008 1 atom 14 14 H "naphta-hf-nodiff-s" 1 1.008 1 atom 15 15 H "naphta-hf-nodiff-s" 1 1.008 1 atom 16 16 H "naphta-hf-nodiff-s" 1 1.008 1 atom 17 17 H "naphta-hf-nodiff-s" 1 1.008 1 atom 18 18 H "naphta-hf-nodiff-s" 1 1.008 1 multipole 1 2 5 0.56996 0.01946 0.00000 0.73475 0.50591 0.00000 1.58084 0.02295 0.00000 1.07493 multipole 2 3 1 0.48764 0.58726 0.00000 0.35892 1.02548 0.00000 1.64110 0.19401 0.00000 0.61562 multipole 3 8 2 0.06802 0.00307 0.00000 0.03752 0.66521 0.00000 1.37353 0.00837 0.00000 0.70832 multipole 4 3 10 0.51101 0.61995 0.00000 0.37949 1.01164 0.00000 1.62664 0.21008 0.00000 0.61500 multipole 5 1 9 0.54513 0.03082 0.00000 0.69126 0.53549 0.00000 1.60174 0.00546 0.00000 1.06625 multipole 6 7 10 0.56996 0.01946 0.00000 0.73475 0.50591 0.00000 1.58084 0.02295 0.00000 1.07493 multipole 7 8 6 0.48764 0.58726 0.00000 0.35892






atom 1 1 C "naphta-hf-nodiff-s" 6 12.011 3 atom 2 2 C "naphta-hf-nodiff-s" 6 12.011 3 atom 3 3 C "naphta-hf-nodiff-s" 6 12.011 3 atom 4 4 C "naphta-hf-nodiff-s" 6 12.011 3 atom 5 5 C "naphta-hf-nodiff-s" 6 12.011 3 atom 6 6 C "naphta-hf-nodiff-s" 6 12.011 3 atom 7 7 C "naphta-hf-nodiff-s" 6 12.011 3 atom 8 8 C "naphta-hf-nodiff-s" 6 12.011 3 atom 9 9 C "naphta-hf-nodiff-s" 6 12.011 3 atom 10 10 C "naphta-hf-nodiff-s" 6 12.011 3 atom 11 11 H "naphta-hf-nodiff-s" 1 1.008 1 atom 12 12 H "naphta-hf-nodiff-s" 1 1.008 1 atom 13 13 H "naphta-hf-nodiff-s" 1 1.008 1 atom 14 14 H "naphta-hf-nodiff-s" 1 1.008 1 atom 15 15 H "naphta-hf-nodiff-s" 1 1.008 1 atom 16 16 H "naphta-hf-nodiff-s" 1 1.008 1 atom 17 17 H "naphta-hf-nodiff-s" 1 1.008 1 atom 18 18 H "naphta-hf-nodiff-s" 1 1.008 1 multipole 1 2 5 0.65708 0.00685 0.00000 0.73676 0.39244 0.00000 1.24863 0.02942 0.00000 0.85619 multipole 2 3 1 0.66074 0.58051 0.00000 0.35752






atom 1 1 C "naphta-hf-nodiff-s" 6 12.011 3


atom 2 2 C "naphta-hf-nodiff-s" 6 12.011 3 atom 3 3 C "naphta-hf-nodiff-s" 6 12.011 3 atom 4 4 C "naphta-hf-nodiff-s" 6 12.011 3 atom 5 5 C "naphta-hf-nodiff-s" 6 12.011 3 atom 6 6 C "naphta-hf-nodiff-s" 6 12.011 3 atom 7 7 C "naphta-hf-nodiff-s" 6 12.011 3 atom 8 8 C "naphta-hf-nodiff-s" 6 12.011 3 atom 9 9 C "naphta-hf-nodiff-s" 6 12.011 3 atom 10 10 C "naphta-hf-nodiff-s" 6 12.011 3 atom 11 11 H "naphta-hf-nodiff-s" 1 1.008 1 atom 12 12 H "naphta-hf-nodiff-s" 1 1.008 1 atom 13 13 H "naphta-hf-nodiff-s" 1 1.008 1 atom 14 14 H "naphta-hf-nodiff-s" 1 1.008 1 atom 15 15 H "naphta-hf-nodiff-s" 1 1.008 1 atom 16 16 H "naphta-hf-nodiff-s" 1 1.008 1 atom 17 17 H "naphta-hf-nodiff-s" 1 1.008 1 atom 18 18 H "naphta-hf-nodiff-s" 1 1.008 1 multipole 1 2 5 0.62250 0.02452 0.00000 0.73832 0.43648 0.00000 1.38374 0.02139 0.00000 0.94726 multipole 2 3 1 0.57194 0.60121 0.00000 0.34629 0.88812 0.00000 1.38678 0.19533 0.00000 0.49866 multipole 3 8 2 0.05573 0.00378 0.00000 0.05977 0.68198 0.00000 1.37572 0.00841 0.00000 0.69374 multipole 4 3 10 0.59444 0.63389 0.00000 0.36548 0.87639 0.00000 1.37627 0.21135 0.00000 0.49988 multipole 5 1 9 0.59943 0.01419 0.00000 0.69545 0.46228 0.00000 1.39708 0.00558 0.00000 0.93480 multipole 6 7 10 0.62250 0.02452 0.00000 0.73832 0.43648 0.00000 1.38374 0.02139 0.00000 0.94726 multipole 7 8 6 0.57194 0.60121 0.00000 0.34629 0.88812 0.00000 1.38678 0.19533 0.00000 0.49866 multipole 8 3 7 0.05573





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SCIENCE CHINA Chemistry - Springer10.1007/s11426-014-5182...SCIENCE CHINA Chemistry ... 1 Naphthalene crystal structure, molecular atomic coordinates and crystal vectors Naphthalene