Gaussian 16 15-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP SP # wb97xd/genECP scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,nbo,savenbos) optcyc=300 scfcyc=300 geom=check guess=tcheck 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.8739 AuxInfo=1/0/N:7,1,3,13,6,14,5,4/CRV:2.3,3.3,4.3,7.2/rA:16nC3HC3NN2BCHHHHHC3NHH/rB:s1;s1;s1;s3;s3;s4;s7;s7;s7;s6;s6;s4s5;s13;s14;s14;/rC:2.7034,1.6117,1.064;2.8213,2.1813,1.9728;3.1854,.3683,.7059;1.9804,2.0852,.0112;2.7298,.0758,-.5883;4.053,-.524,1.5694;1.3023,3.3618,-.0985;1.5501,3.828,-1.0535;.2189,3.2377,-.0254;1.6371,4.0096,.7099;4.3563,-.1484,2.6668;4.4366,-1.586,1.1775;2.0294,1.1069,-.9564;1.4476,1.3116,-2.1962;1.5165,.4837,-2.7709;.4977,1.6566,-2.1703; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=NH2_H-NBO.log nprocshared=64 mem=60GB oldchk=/ccc/work/cont003/gen7343/zoubritl/NCNLP/NH2_H/Reactant/NH2_H.chk chk=NH2_H-NBO.chk # wb97xd/genECP scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbital 1/6=300,29=2,38=1,172=1/1 2/12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 6/28=1,40=1,73=1,96=20/1,7 99/5=1,9=1/99 NH2_H NBO Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "NH2_H-NBO.chk" Charge = 0 Multiplicity = 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 1 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 5 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 7 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 16 16 16 1.00e+00 60 F 0.000000 1.079068 0.000000 1.380730 2.241516 0.000000 1.362101 2.136471 2.209577 0.000000 2.256005 3.316733 1.402849 2.226821 0.000000 2.576435 2.999724 1.514803 3.678533 2.601141 0.000000 2.525306 2.826882 3.626808 1.449668 3.616028 5.044542 0.000000 3.275038 3.672382 4.211776 2.087143 3.960773 5.664292 1.091221 0.000000 3.162832 3.446977 4.191452 2.105342 4.076695 5.603061 1.092944 1.782497 0.000000 2.648144 2.518039 3.956813 2.075940 4.284220 5.208598 1.088615 1.774784 1.774122 0.000000 2.898077 2.874881 2.341592 4.205465 3.645671 1.198904 5.412448 6.125921 5.985944 5.339744 0.000000 3.638932 4.175386 2.367960 4.568437 2.965177 1.195202 5.994342 6.528446 6.519499 6.274309 2.071514 0.000000 2.188857 3.219020 2.155222 1.376887 1.299701 3.624120 2.519845 2.764780 2.947112 3.369959 4.485256 4.195149 0.000000 3.506561 4.474881 3.511706 2.398945 2.399378 4.933305 2.936837 2.765638 3.151511 3.969952 5.851580 5.358364 1.384763 0.000000 4.169797 5.204545 3.858306 3.243441 2.530294 5.127098 3.933367 3.759709 4.099534 4.956056 6.167015 5.329156 1.985871 1.010183 0.000000 3.915004 4.779084 4.141923 2.672189 3.159750 5.601788 2.801319 2.658864 2.679201 3.889697 6.445426 6.102162 2.030205 1.010878 1.665644 0.000000 3.9686938 1.8145842 1.2576834 1 -346.319377443 PT1249.400S 2021-03-15T15:20:58.000 -10.32648 -10.28043 -6.83156 -1.14428 -1.02294 -0.99229 -0.85187 -0.81512 -0.71651 -0.67370 -0.63923 -0.60228 -0.58029 -0.56211 -0.55710 -0.52140 -0.50626 -0.50063 -0.43248 -0.41336 -0.40468 -0.36090 -0.35976 -0.29512 0.01581 0.03459 0.05071 0.06120 0.06760 0.07602 0.08015 0.08728 0.08919 0.09924 0.10615 0.11307 0.11962 0.12880 0.13817 0.14165 0.15057 0.15210 0.15844 0.17242 0.17627 0.17897 0.18626 0.18864 0.19202 0.20288 0.21134 0.21725 0.22283 0.22847 0.24149 0.24629 0.25340 0.25476 0.25875 0.26471 0.27106 0.28025 0.29038 0.29922 0.30863 0.31342 0.32116 0.33088 0.33745 0.34303 0.35340 0.36112 0.36402 0.37947 0.38512 0.39164 0.41421 0.43271 0.43875 0.47556 0.51431 0.51544 0.52073 0.53690 0.54731 0.56500 0.60736 0.61592 0.63246 0.65005 0.66427 0.67206 0.69716 0.69978 0.70942 0.71720 0.72719 0.73356 0.73930 0.75951 0.78936 0.80408 0.83508 0.84266 0.86148 0.87800 0.89093 0.89350 0.92573 0.94864 0.95530 0.96875 0.98013 0.99694 1.01426 1.01793 1.04202 1.05217 1.09623 1.11002 1.13189 1.20849 1.21234 1.24728 1.25993 1.28002 1.30193 1.33359 1.34976 1.40947 1.41761 1.47361 1.49464 1.51941 1.53744 1.59706 1.61467 1.63983 1.66106 1.68329 1.68998 1.70149 1.72387 1.73732 1.74544 1.77167 1.79353 1.81331 1.82503 1.85989 1.88970 1.91256 1.92131 1.93220 1.95698 2.03574 2.05611 2.10189 2.12556 2.13439 2.15238 2.17769 2.19930 2.21056 2.21744 2.26203 2.26947 2.32277 2.34731 2.44127 2.49542 2.54071 2.54893 2.57523 2.58297 2.60780 2.61463 2.65586 2.67756 2.69697 2.72744 2.75410 2.78666 2.80055 2.81904 2.83370 2.84631 2.89026 2.89704 2.93014 2.96487 2.99548 3.01717 3.04225 3.07188 3.07919 3.09026 3.14337 3.19349 3.21972 3.38091 3.49453 3.61279 3.66045 3.72492 3.81608 3.86613 3.87898 3.94559 4.03895 4.06357 4.14702 4.18832 4.59993 4.75079 4.86756 5.07801 5.19713 5.38009 14.79713 23.93148 24.00750 24.06265 24.24247 35.62272 35.78439 35.86244 25 26 27 28 29 30 31 32 33 34 O|O|O|O|O|V|V|V|V|V -0.41336 -0.40468 -0.36090 -0.35976 -0.29512 0.01581 0.03459 0.05071 0.06120 0.06760 0.00842 0.00529 0.00564 -0.01740 -0.00034 0.00029 -0.00648 0.00735 0.00698 0.00068 0.01352 0.00820 0.00912 -0.02813 -0.00052 0.00045 -0.01071 0.01179 0.01132 0.00109 -0.08569 0.01729 0.02092 0.03100 0.10504 -0.11027 0.00082 -0.00276 -0.00831 -0.01055 -0.01286 0.03637 0.03906 -0.06736 0.05439 -0.05737 0.00694 -0.01609 -0.00308 -0.00749 0.02544 -0.01801 -0.00737 -0.02078 -0.05036 0.05146 0.01153 -0.01904 -0.02028 0.00645 -0.03841 -0.02129 -0.02746 0.08524 0.00097 -0.00111 0.03611 -0.03363 -0.03175 -0.00330 -0.13391 0.02958 0.03660 0.04436 0.16933 -0.17470 0.00422 -0.00564 -0.00921 -0.01663 -0.02713 0.05290 0.05893 -0.09520 0.08746 -0.09012 0.00447 -0.01536 -0.00402 -0.01554 0.04157 -0.03146 -0.01327 -0.03133 -0.08027 0.08040 0.01493 -0.02389 -0.02006 0.01023 -0.06496 -0.05399 -0.04579 0.15541 0.00394 0.01384 0.02035 -0.09633 -0.36039 -0.08527 -0.10633 0.03249 0.01968 0.04646 0.17425 -0.27704 -0.02196 0.00580 0.02527 -0.02429 -0.01916 0.04510 0.04883 -0.10601 0.09866 -0.15129 0.11489 -0.13495 0.00157 0.01683 0.04107 -0.00469 -0.00884 -0.02753 -0.08710 0.12157 0.09078 -0.11860 0.04791 0.10159 0.51120 0.23602 0.04607 0.16776 0.32674 -0.06375 -3.46573 11.49883 -4.25222 -2.31282 -0.00354 0.02890 0.00553 0.01552 0.05111 -0.15673 -0.05947 0.64327 0.52622 -1.23427 -0.07763 -0.05302 0.00382 -0.03636 -0.02734 -0.10209 1.70466 -4.52584 -1.99590 0.87877 -0.07587 -0.00438 -0.02308 -0.01717 -0.09296 0.02703 1.63464 -3.67168 -1.15014 0.02043 -0.00837 0.00586 0.00755 0.00177 -0.00225 0.00096 0.00278 0.00336 0.00113 0.00416 0.01127 -0.00131 -0.00352 -0.00131 -0.00118 -0.00144 0.00336 0.00164 -0.00293 -0.00590 -0.00557 -0.00014 -0.01145 -0.00630 0.00502 0.00098 -0.00084 0.00156 0.00273 -0.00007 0.00392 -0.00042 -0.01999 -0.00417 0.01224 0.00319 0.00012 0.00006 0.00114 0.00381 -0.00034 -0.00027 0.00791 0.00485 -0.00864 -0.00253 -0.00102 0.00179 0.00339 -0.00336 -0.00909 0.00146 0.00867 -0.02693 -0.00257 0.00068 0.00714 -0.00223 -0.00160 -0.00049 -0.01318 0.00164 0.01591 -0.04703 -0.00575 0.00175 0.00956 -0.02968 -0.03221 -0.01887 -0.00761 -0.00019 0.00533 -0.01930 0.00195 0.00565 -0.23812 0.62205 0.33902 -0.01173 0.01141 -0.00298 0.01554 -0.00973 0.02509 0.07852 -1.85886 3.66727 3.92644 0.37296 -0.00645 0.00244 0.00198 0.00235 0.00967 -0.01279 0.00059 0.00060 0.00016 -0.00531 -0.00232 0.00193 0.00177 -0.00140 0.00497 -0.00690 -0.00397 0.00542 0.00430 -0.00295 0.00169 -0.00044 -0.00222 0.00243 -0.00427 0.00581 -0.00297 0.00691 0.00683 0.00364 -0.00382 0.00675 -0.00543 0.01805 0.00074 0.00018 0.00238 0.00029 0.00036 0.00127 -0.00623 0.01088 -0.00884 0.02927 0.00119 0.00025 0.00388 0.00028 0.00022 0.00194 -0.00887 0.00578 -0.07430 -0.04499 0.09684 0.02123 0.00316 -0.00256 0.00193 0.03731 -0.06080 0.00358 -0.06619 0.05173 0.05117 0.01031 -0.00449 0.00147 -0.00198 0.01798 0.06171 -0.04056 0.02811 0.05924 -0.03770 -0.00983 0.00574 0.00579 -0.00535 -0.01536 0.01384 -0.02769 0.02448 -0.08161 -0.00375 0.00000 -0.01104 0.00271 0.01176 -0.00198 -0.01931 0.01175 -0.12270 -0.06430 0.15581 0.03058 0.00334 -0.00336 0.00541 0.06656 -0.09273 0.00507 -0.10280 0.07346 0.08211 0.01505 0.00038 0.00383 -0.00312 0.03366 0.09432 -0.06076 0.04263 0.10146 -0.06168 -0.01463 0.01228 0.01159 -0.00558 -0.02514 0.02805 -0.04669 0.05025 -0.17956 -0.00591 -0.01290 0.07713 -0.17321 -0.26622 -0.03011 -0.02170 0.00716 -0.11723 -0.04195 0.14490 0.09015 0.02815 -0.02373 -0.16993 0.03649 -0.05376 0.02573 -0.07269 -0.01713 0.08317 0.02904 -0.00484 -0.01826 0.17336 0.06664 0.08115 -0.02884 0.05906 0.03739 -0.05365 -0.03208 0.06695 -0.04688 -0.18064 -0.04526 -0.39751 -0.20830 -0.05380 -0.11084 -0.30194 -0.07243 6.53134 -9.82977 -2.52224 5.17214 0.07679 0.00368 -0.00369 -0.02178 0.06063 -0.04230 -0.71308 0.75468 -1.64907 -0.19362 -0.15738 -0.09072 -0.04556 -0.01656 -0.07476 -0.04486 0.68813 -3.16321 2.15560 1.51604 -0.00651 -0.10020 0.04087 -0.03059 0.02496 0.10419 -0.50103 -1.72412 -1.13702 -0.94960 0.00548 0.01495 -0.00774 -0.01661 -0.01256 -0.00886 0.00093 -0.00181 -0.00388 0.00188 0.00058 0.00770 0.01879 -0.01672 0.01445 0.00351 0.00183 -0.00172 -0.00544 -0.00484 -0.00269 0.00474 -0.00271 0.02336 0.00222 0.01584 0.00038 0.00000 -0.00156 -0.00024 0.01082 0.00341 0.00582 -0.01304 -0.00405 0.02794 -0.00129 -0.00033 0.00202 0.00075 -0.00322 0.01272 0.00673 0.00260 0.01122 -0.01285 -0.00229 -0.00060 0.00347 -0.00137 -0.00366 -0.00346 0.00312 -0.00964 0.00152 -0.00043 -0.00130 -0.00434 0.00708 0.00045 -0.00598 -0.00559 0.00505 -0.01565 0.00246 -0.00070 -0.00218 -0.00732 0.01186 0.00069 -0.04045 0.03206 0.13549 0.04119 -0.05244 0.06243 0.00450 -0.00001 0.00928 0.02644 -0.03823 -0.00421 0.07994 -0.01468 -0.02412 0.03091 -0.01209 -0.00214 -0.00832 0.01002 0.04440 -0.00939 -0.04710 -0.05827 0.03011 -0.02966 -0.00237 -0.00402 0.00780 -0.01207 0.01814 0.01601 -0.01491 0.04732 -0.00745 0.00213 0.00952 0.02703 -0.04389 -0.00156 -0.06216 0.04842 0.20861 0.06583 -0.08010 0.09600 0.00477 0.00159 0.01407 0.04038 -0.05996 -0.00501 0.12259 -0.02270 -0.03758 0.04720 -0.01400 -0.00248 -0.01118 0.01786 0.06760 -0.01491 -0.07433 -0.08519 0.04632 -0.04486 -0.00365 -0.00358 0.01288 -0.02094 0.02998 0.04095 -0.03752 0.10701 -0.01890 0.00535 0.01109 0.03455 -0.02322 0.00432 -0.06025 0.04728 0.22341 0.06099 -0.09302 0.13137 0.05894 -0.02161 0.07424 0.09013 -0.06165 -0.00239 0.13455 -0.02340 -0.04649 0.07138 -0.14126 0.01140 -0.09527 -0.02010 0.06285 -0.01318 -0.07354 -0.10916 0.05129 -0.07394 -0.01792 -0.03039 0.05610 -0.01155 0.02078 0.03728 -0.06119 0.15954 -0.02861 -0.01678 -0.68788 0.67580 -1.44196 1.13037 -0.00707 0.00931 0.05210 0.01736 -0.05961 0.14075 0.56400 -0.26018 0.57994 0.15722 -0.01708 -0.01009 0.04468 -0.03387 -0.00415 0.05459 -1.31729 0.62500 -0.47995 -0.53847 -0.02628 -0.00064 -0.00594 -0.04926 -0.00719 -0.04238 -0.26698 -0.12783 0.83352 -0.52747 0.00690 0.00068 -0.00212 -0.00053 -0.01043 0.00958 0.00056 -0.00245 -0.00156 -0.00078 -0.00686 0.00432 0.00090 0.00049 0.01122 -0.00963 0.00142 -0.00032 -0.00028 0.00050 -0.00325 0.00220 0.00403 -0.00286 0.00530 -0.00724 0.00131 -0.00395 -0.00134 -0.00238 -0.00534 0.00397 0.00329 0.00314 0.00233 -0.00865 -0.00169 0.00115 -0.00055 -0.00444 -0.00016 0.00280 -0.00198 -0.00017 0.00560 -0.00098 -0.00256 -0.00119 -0.00176 0.00431 -0.00693 -0.01327 0.01226 -0.04021 -0.00265 -0.00004 -0.00568 -0.00347 0.00851 -0.00122 -0.01113 -0.02139 0.01987 -0.06515 -0.00427 -0.00008 -0.00906 -0.00581 0.01398 -0.00200 -0.00762 0.03135 -0.14350 -0.00263 -0.08610 -0.04874 0.00021 -0.00229 -0.00445 0.01096 0.00119 -0.04601 -0.00725 -0.19714 -0.04047 -0.02630 -0.00476 -0.00535 0.00743 0.00018 -0.03252 0.03498 0.09389 -0.10026 0.03017 0.02332 -0.00361 -0.01230 0.00119 -0.00760 0.03250 0.06133 -0.05527 0.18249 0.01291 0.00019 0.02233 0.02066 -0.04366 0.00526 -0.00898 0.04333 -0.21936 -0.00753 -0.12979 -0.07173 -0.00077 -0.00370 -0.00398 0.01455 -0.00024 -0.06626 -0.01632 -0.28944 -0.06237 -0.03846 -0.00451 -0.00864 0.00970 0.00139 -0.05004 0.04972 0.14230 -0.14652 0.04608 0.03440 -0.00759 -0.01945 0.00291 -0.01206 0.03912 0.10983 -0.10405 0.31863 0.01273 -0.00207 0.14355 0.00715 -0.07679 0.01476 -0.00346 0.03085 -0.19206 -0.02138 -0.12655 -0.09988 -0.00005 0.00204 -0.02611 0.03947 -0.00282 -0.04352 -0.02707 -0.22911 -0.06530 -0.05449 0.00705 -0.01052 0.01720 0.00112 -0.02594 0.03944 0.12857 -0.12636 0.05342 0.04678 0.02668 -0.00843 -0.01503 -0.00541 0.10633 0.05274 -0.04467 0.20194 0.07888 -0.04092 -0.55773 0.74196 0.75939 -0.31848 -0.01382 0.00248 -0.01591 -0.00733 -0.03614 -0.04477 -0.08797 -0.24093 0.20926 -0.02676 0.04160 0.00719 0.00377 -0.00489 0.01215 -0.04872 -0.04665 0.48487 -0.15020 -0.10916 0.00223 0.01992 0.00521 -0.01114 0.01473 0.03742 -0.32192 0.01078 0.20264 -0.02745 0.00042 0.00309 0.00687 0.00503 -0.00578 0.00011 -0.00058 0.00024 -0.00042 -0.00424 -0.00342 0.00146 -0.01045 -0.00383 0.00140 -0.00089 0.00011 -0.00015 -0.00090 0.00348 -0.00877 0.00317 0.00257 -0.00996 0.00797 0.00152 0.00017 -0.00035 0.00104 0.00235 -0.00387 0.00534 0.00307 0.01147 0.01391 0.00354 -0.00069 0.00059 0.00003 0.00329 -0.00125 0.00447 -0.01339 0.00490 -0.00648 -0.00271 -0.00143 -0.00003 0.00103 0.00069 -0.00049 0.00337 -0.00339 0.00896 -0.00051 -0.00006 -0.00326 0.00329 0.01252 0.00155 -0.00066 0.00505 -0.00511 0.01354 -0.00080 -0.00010 -0.00551 0.00542 0.02137 0.00225 -0.05203 0.01405 -0.03716 0.01626 0.04345 0.13973 -0.00031 -0.00320 -0.00867 0.00150 0.07990 0.10479 -0.00184 -0.04127 0.02457 0.07425 0.00107 -0.00251 0.00740 -0.00034 0.02432 0.13409 0.00287 0.02050 -0.02246 -0.06425 0.00136 -0.01046 -0.01354 -0.00333 0.00250 -0.01492 0.01500 -0.04093 0.00211 0.00031 0.02308 -0.02294 -0.10920 -0.00576 -0.07022 0.01987 -0.05621 0.01974 0.06840 0.22841 0.00136 -0.00984 -0.03155 -0.00837 0.09807 0.13251 -0.00685 -0.05486 0.03787 0.12029 0.00053 -0.00620 0.02243 -0.00602 0.03197 0.16857 0.00664 0.03153 -0.03486 -0.10372 0.00769 -0.02904 -0.04394 -0.00745 -0.02863 0.00817 0.00251 -0.02293 0.00275 -0.01987 -0.13302 0.12454 0.82603 0.02115 -0.03780 -0.00003 -0.02325 0.00981 0.05220 0.31746 0.05120 -0.05665 -0.21664 -0.03132 0.06370 0.11020 -0.00215 -0.02709 0.02991 0.16516 -0.08636 0.15861 0.26184 0.04487 0.02547 0.11375 0.00073 0.01149 -0.03179 -0.14138 -0.00638 0.03775 -0.18877 -0.00758 -0.00202 0.05415 -0.02698 0.04887 -0.01101 -0.04055 -0.97262 0.31012 5.37391 0.60159 0.00031 -0.00015 0.00617 -0.00511 0.00369 0.29345 0.02893 0.16988 -0.10185 -0.54564 0.01497 0.03941 -0.00390 0.00572 -0.00576 0.13252 0.36254 0.66726 -1.01876 0.18877 0.02349 0.04318 0.00123 -0.00670 -0.00352 -0.13847 0.38820 0.98217 -1.31430 0.60469 0.00271 0.01767 -0.00293 -0.01027 0.00365 0.00117 0.00218 -0.00066 -0.00176 0.00547 0.00695 0.00711 0.00579 -0.00567 -0.00143 -0.00124 0.00045 0.00158 0.00549 -0.00329 -0.00288 0.00273 0.00342 0.00809 -0.00791 -0.00091 0.00345 -0.00269 -0.00959 -0.00608 0.00952 0.00477 0.01082 -0.00405 -0.01403 -0.00084 -0.00084 0.00087 0.00051 -0.00583 -0.00205 0.01101 -0.00134 -0.00548 0.00623 -0.00022 0.00065 -0.00183 -0.00629 0.00017 0.00275 0.00135 -0.00028 0.00241 0.00095 -0.00051 -0.02085 0.00507 -0.01036 -0.00036 0.00449 0.00219 -0.00045 0.00395 0.00156 -0.00081 -0.03352 0.00795 -0.01668 -0.00057 0.01181 -0.01518 -0.04201 -0.01505 0.00740 0.00222 -0.01680 -0.01076 -0.00350 0.03594 0.01798 0.00974 -0.02892 0.01437 0.00236 0.00112 0.01596 -0.01468 -0.00113 0.01824 -0.00355 -0.00321 0.01544 0.02455 -0.00101 0.00255 -0.00135 -0.01995 -0.00638 -0.00986 -0.01541 -0.00629 0.00169 -0.01291 -0.00555 0.00221 0.08372 -0.01524 0.04307 -0.00063 0.01594 -0.02261 -0.05944 -0.02316 0.00888 0.00865 -0.02837 -0.01250 -0.00745 0.07817 0.02853 0.01541 -0.04203 0.02431 0.00327 0.00450 0.02535 -0.02906 0.00301 0.03918 -0.00378 -0.00551 0.02212 0.03523 0.00012 -0.00021 -0.00227 -0.03402 -0.01022 -0.02976 -0.00263 -0.01121 -0.00490 -0.01552 -0.00424 0.00808 0.64581 -0.22722 0.36298 0.05805 0.01662 -0.01883 -0.05715 -0.01890 0.01942 0.00624 0.05301 -0.06455 0.05725 -0.00952 0.00637 0.01640 -0.04180 0.01696 -0.00317 0.00893 -0.09756 0.03607 -0.14474 -0.05107 -0.01021 -0.00154 0.01721 0.03579 -0.01281 0.02802 0.04074 -0.01363 -0.03170 0.05788 -0.06695 0.03185 -0.06646 0.02514 -0.04372 0.04758 7.02963 -1.50956 6.39297 0.42689 -0.01759 0.00966 -0.00954 0.01007 -0.01082 -0.00647 -0.04329 -0.49973 0.49200 1.41199 0.01131 -0.00402 0.01526 -0.00917 0.01407 0.03127 -0.52432 -0.73360 -0.59262 1.05426 0.01915 -0.00279 0.00921 0.01279 0.01488 0.13126 -0.14237 -0.65279 0.22271 0.06168 0.00544 -0.00084 -0.00790 -0.00193 0.00193 -0.00043 -0.00180 -0.00065 0.00212 -0.00295 0.00033 -0.00019 -0.00103 -0.00128 0.00188 -0.00378 0.00138 -0.00104 -0.00099 -0.00272 -0.00409 0.00131 0.00560 0.00901 -0.00262 0.00348 0.00117 0.00242 -0.00017 0.00112 -0.00560 0.00399 0.01858 0.00424 -0.00647 0.01017 -0.00383 -0.00152 0.00178 0.00804 0.00345 0.00011 -0.00976 -0.00029 0.00408 -0.00778 -0.00415 0.00015 0.00251 -0.00393 0.01760 -0.00126 -0.04055 -0.02479 0.00984 -0.01056 -0.00109 0.00255 0.00294 0.00507 0.02725 -0.00123 -0.06850 -0.04140 0.01242 -0.02493 0.01083 0.01150 0.01493 -0.00863 0.04062 -0.01244 -0.03119 -0.02061 0.02931 0.00860 -0.40440 -0.00335 -0.25670 0.13455 0.02528 -0.00712 0.00086 0.00387 0.01721 -0.00023 -1.57083 0.03803 -1.48060 -2.42500 0.00076 -0.00103 -0.00124 -0.00004 -0.00001 0.00110 -0.00394 0.00027 0.00050 0.00139 -0.00097 0.00096 -0.00070 0.00183 -0.00051 -0.00181 -0.00177 -0.00210 -0.00366 -0.00203 -0.00056 0.00070 -0.00354 -0.00149 -0.00087 -0.00033 0.00647 0.00115 0.00265 0.00597 -0.01985 0.01326 0.05647 0.01451 -0.01461 0.01421 0.00170 0.00264 0.00040 -0.00281 -0.03668 0.02379 0.09638 0.02350 -0.02495 0.03894 0.00891 0.01614 0.01510 -0.00222 -0.01487 0.01084 0.06848 0.01634 -0.02440 0.04614 -0.43953 -0.15315 -0.25196 0.05256 -0.01420 0.00888 0.01880 0.01399 -0.01188 0.11172 -1.97099 -0.32661 -1.23435 3.65854 -0.00178 0.00084 0.00365 0.00035 -0.00066 -0.00060 0.00839 0.00147 0.00462 -0.01064 0.00130 0.00049 -0.00042 0.00138 -0.00015 0.00177 0.00504 0.00034 -0.00218 0.00048 0.00052 -0.00051 0.00050 0.00149 0.00051 0.00053 -0.00037 0.00074 0.00004 0.00062 0.00800 -0.00265 -0.02101 0.01995 0.00435 -0.00457 -0.00039 -0.00708 -0.00081 0.00019 0.01333 -0.00375 -0.03292 0.03226 0.01093 -0.01432 -0.01157 -0.02421 0.02334 0.00548 0.01772 -0.00569 -0.01547 0.01908 0.01394 -0.06691 -0.30589 0.19203 -0.27788 -0.06887 -0.00340 -0.00215 -0.01478 -0.00248 -0.01309 -0.18529 -1.19413 2.63539 -1.43461 -2.37567 0.00002 -0.00055 -0.00191 -0.00198 0.00074 -0.00196 -0.00367 0.00200 -0.00025 0.00121 0.00064 0.00062 -0.00084 -0.00053 -0.00014 -0.00048 -0.00155 0.00527 -0.00260 -0.00244 -0.00096 0.00011 0.00299 -0.00064 -0.00014 0.00022 -0.00464 0.00594 -0.00030 -0.00461 0.02987 0.14059 -0.00273 -0.00255 -0.00176 0.00012 0.00224 -0.00678 -0.01054 -0.00195 0.04840 0.22755 -0.00430 -0.00403 -0.00282 0.00113 0.00058 -0.03159 -0.02362 -0.01377 0.02924 0.13347 -0.00424 0.00149 -0.00128 -0.00179 0.05487 0.04144 0.01650 0.06373 -0.02867 -0.05544 0.00135 -0.00410 0.00317 0.00871 -0.20317 -1.18731 0.55213 -0.53919 -0.00420 -0.00510 -0.00244 0.00085 0.00341 0.01446 -0.00020 0.00034 0.00136 -0.00231 0.00221 -0.00135 0.00008 -0.00331 0.00185 0.00771 0.00010 0.00162 0.00121 -0.00115 -0.00311 -0.01406 0.00111 0.00048 -0.00146 -0.00668 -0.00028 0.00223 0.00457 0.00172 -0.08272 -0.12136 -0.00800 0.02748 0.00047 -0.00011 0.00154 0.00108 -0.00818 0.00058 -0.13377 -0.19813 -0.01212 0.04309 0.00080 0.00019 0.00249 0.02284 -0.04760 -0.00439 -0.06907 -0.09000 -0.01398 0.04006 -0.00239 0.00205 -0.05931 0.00884 0.22911 0.07427 0.00061 0.01671 -0.00179 -0.00707 -0.01108 -0.01452 0.83021 0.57289 -2.62728 0.50990 0.00151 0.00714 -0.00220 -0.00113 0.00340 0.01494 -0.00007 -0.00006 0.00155 -0.00123 -0.00879 -0.01240 -0.00120 0.00002 0.00184 0.00796 0.00050 0.00048 -0.00473 -0.00070 -0.00341 -0.00014 0.00085 0.00024 -0.00167 -0.00693 0.00045 -0.00012 -0.00197 0.00096 0.00357 0.00596 -0.00599 0.02023 0.00213 0.00006 0.00036 0.00578 -0.00077 0.00122 0.00584 0.00948 -0.00981 0.03304 0.00355 0.00007 0.00059 0.00985 -0.00099 0.00210 0.06781 -0.04775 0.00182 -0.02828 -0.08892 0.01953 0.00208 0.00259 0.00179 -0.02369 0.01472 0.02142 -0.02385 0.05163 -0.04891 0.01030 0.00218 -0.00907 0.00115 -0.01415 0.00173 -0.00658 0.01330 -0.01171 0.05067 -0.00862 0.01075 0.00269 0.00080 0.01425 -0.01633 -0.02816 0.03135 -0.10305 -0.01336 0.00128 0.00412 -0.03778 -0.00715 -0.00782 0.10837 -0.07478 0.00464 -0.04458 -0.14618 0.03271 0.00245 0.00841 0.00554 -0.03824 0.02575 0.03115 -0.03559 0.08080 -0.08004 0.01785 -0.00066 -0.02463 -0.00720 -0.01906 -0.00015 -0.00816 0.02068 -0.02128 0.08250 -0.01610 0.02335 0.01673 -0.00197 0.02925 0.01765 -0.06449 0.05609 -0.16146 0.03229 -0.02789 -0.12183 0.02602 0.12083 -0.02921 0.06276 -0.05289 -0.01172 -0.05016 -0.15182 0.05196 -0.02824 -0.02615 -0.13634 -0.09084 0.01462 0.01228 -0.02605 0.00557 -0.07652 0.00371 0.00027 -0.00193 0.13106 -0.09456 -0.04771 -0.00721 0.05827 -0.09869 0.05588 0.00836 -0.11462 -0.08970 -0.19362 -0.05039 0.04713 -0.14140 0.10631 -0.16859 0.06148 0.07316 0.18605 -3.41751 -3.63280 -1.66477 -0.04797 -0.02303 -0.00310 -0.05103 -0.02704 0.11999 -0.75108 -1.38321 -0.82343 -1.39507 -0.01470 0.01192 0.00128 -0.04072 -0.04066 -0.01844 0.43340 -0.34019 0.60034 -0.26061 -0.10290 -0.03352 0.04721 -0.14302 -0.02258 0.01064 -1.22169 -3.63660 -0.92594 -2.46509 0.00639 0.00019 0.00247 -0.01357 0.01057 -0.00104 0.00140 0.00167 0.00142 -0.00064 -0.01896 0.00732 0.01354 -0.01999 -0.01403 0.00575 0.00452 0.00404 0.00136 -0.00141 -0.01351 0.00788 -0.02213 0.02030 -0.01789 -0.00602 0.00120 0.00532 -0.00632 -0.00075 -0.00906 0.00349 -0.02244 -0.02411 -0.01524 -0.01557 -0.00092 -0.00132 0.00372 -0.00104 -0.00949 0.00680 0.01871 0.00706 -0.00331 0.01336 -0.00237 -0.00119 0.00217 0.00177 -0.01778 0.00586 -0.00637 0.00285 -0.01366 0.00045 -0.01470 -0.01447 0.00548 -0.00634 -0.02900 0.00954 -0.01030 0.00438 -0.02234 0.00076 -0.02390 -0.02359 0.00873 -0.01045 0.08436 -0.02694 0.02638 0.00147 0.08105 -0.00698 -0.01981 -0.01834 0.00058 0.02178 0.13213 -0.05829 0.02621 0.02663 0.08897 -0.00575 0.00260 -0.00899 0.01587 0.00838 -0.08055 0.03907 -0.01194 -0.02842 -0.05965 0.00575 -0.00620 -0.01098 0.00836 -0.02278 0.08697 -0.02816 0.03001 -0.01120 0.06694 -0.00246 0.07090 0.07270 -0.01868 0.03175 0.12823 -0.04149 0.03740 0.00434 0.11949 -0.01146 -0.03246 -0.03284 0.00600 0.03577 0.19848 -0.08710 0.03816 0.04254 0.13223 -0.00907 0.00105 -0.01675 0.02839 0.01294 -0.11922 0.05860 -0.01964 -0.03611 -0.08798 0.00840 -0.01058 -0.01711 0.01828 -0.03867 0.09299 -0.03960 0.06222 -0.06044 0.09508 0.00643 0.18784 0.17256 -0.21343 0.07058 0.12486 -0.04477 0.04788 0.00169 0.13420 -0.00817 -0.03956 -0.01148 -0.03822 0.03126 0.20371 -0.08588 0.04103 0.05350 0.16431 -0.01154 0.02520 0.00336 0.01552 0.01198 -0.12145 0.05515 -0.01429 -0.04904 -0.10233 0.02043 0.00411 -0.01326 -0.08369 -0.03702 -0.22023 0.02585 0.02819 -0.15176 -0.11364 0.13597 -0.87716 -0.81400 0.19523 -1.44171 0.00474 0.00063 0.00048 -0.00991 0.04180 -0.06874 -0.30603 -0.42218 0.14611 0.06162 0.06417 -0.02442 0.02903 0.02668 0.08017 0.03191 -0.17689 -0.21697 0.12636 0.24961 -0.06575 0.02261 -0.00157 -0.02708 -0.05966 0.07203 -0.58683 -0.60716 0.52946 -0.30598 -0.00241 0.00261 -0.00011 0.00220 0.00622 -0.00176 0.00156 0.00003 -0.00113 0.00180 0.00729 -0.00317 0.00059 0.00161 -0.00169 0.00158 0.00025 -0.00025 -0.00214 -0.00088 0.00758 -0.00211 -0.00000 0.00322 0.00101 0.00044 0.00036 -0.00209 0.00131 -0.00045 0.00548 -0.00311 -0.00074 0.00087 -0.00399 0.00059 0.00031 -0.00064 -0.00061 -0.00139 -0.00586 0.00319 -0.00083 0.00019 -0.00364 0.00115 0.00044 0.00094 0.00110 -0.00089 -0.02765 0.01476 -0.00612 0.00015 -0.01259 0.00055 -0.00420 -0.00484 -0.00124 -0.00047 -0.02531 0.01684 -0.01182 0.01805 -0.00958 -0.00126 0.00369 0.01803 0.00792 -0.03247 0.02600 0.00302 0.00742 0.02330 0.02778 0.02598 -0.18022 -0.41138 0.07853 0.15618 -0.02085 0.00281 0.00957 -0.02029 -0.01179 0.00490 -0.76697 -1.63066 1.06056 -1.41900 0.00859 -0.00298 0.00080 0.00154 0.00836 -0.00243 -0.00147 -0.00126 0.00120 0.00228 0.00729 -0.00285 0.00143 0.00121 0.00632 -0.00082 0.00574 0.00784 -0.00619 0.00495 -0.01025 0.00515 -0.00240 0.00006 -0.00744 0.00124 0.00318 0.00735 -0.00301 0.00071 -0.00714 -0.00437 -0.00870 0.00355 -0.03432 0.00453 -0.00301 -0.00272 0.00142 -0.00944 -0.00075 -0.01271 -0.01252 0.00960 -0.05601 0.01286 -0.01383 0.00404 0.02180 -0.00441 0.02298 -0.00769 -0.01793 0.00747 -0.01331 -0.05970 -0.21771 -0.20749 -0.13842 0.02992 -0.01271 0.00059 -0.00974 -0.00481 0.00339 0.02760 -0.91173 -1.53966 -0.12636 0.18549 0.00495 -0.00252 -0.00011 0.00170 0.00290 -0.00108 0.00922 0.01036 0.00129 -0.00154 0.01304 -0.00544 0.00332 0.00146 0.01181 -0.00176 -0.00428 -0.00426 -0.00008 0.00170 -0.00848 0.00401 -0.00254 -0.00293 -0.00509 -0.00177 -0.00155 0.00040 0.00301 0.00112 1 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 2 H 1S 2S 3S 4S 5PX 5PY 5PZ 3 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 4 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 5 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 6 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 7 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 8 H 1S 2S 3S 4S 5PX 5PY 5PZ 9 H 1S 2S 3S 4S 5PX 5PY 5PZ 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 H 1S 2S 3S 4S 5PX 5PY 5PZ 12 H 1S 2S 3S 4S 5PX 5PY 5PZ 13 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 14 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 15 H 1S 2S 3S 4S 5PX 5PY 5PZ 16 H 1S 2S 3S 4S 5PX 5PY 5PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 H 1S|2S|3S|4S|5PX|5PY|5PZ|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10449 0.88456 0.18685 0.23317 0.21233 0.76508 0.45582 0.52137 0.48493 0.44607 0.27503 0.21123 0.18001 -0.08392 0.03248 0.04483 0.03376 0.01556 0.01346 0.02437 0.01522 0.00978 0.26989 0.48389 0.03107 -0.06672 0.00570 0.00709 0.01259 1.10446 0.88475 0.20150 0.22602 0.20307 0.75113 0.49595 0.52189 0.49203 0.47635 0.32243 0.20943 0.15731 0.16485 -0.03056 -0.03979 -0.06468 0.02274 0.01784 0.01817 0.00909 0.01109 1.09527 0.89608 0.28262 0.25605 0.26300 0.84960 0.64048 0.59201 0.60286 0.62009 0.47920 0.34394 0.35485 -0.19125 -0.04729 -0.02652 -0.05413 0.00748 0.00633 0.01168 0.00662 0.00638 1.09561 0.89562 0.23664 0.28205 0.24861 0.88234 0.54447 0.62080 0.57233 0.80553 0.38244 0.37749 0.33159 -0.05069 -0.03301 -0.00427 -0.03038 0.00882 0.00387 0.00818 0.00712 0.00858 1.13273 0.85407 0.09175 0.18125 0.18744 0.66985 0.19909 0.36346 0.37823 0.45363 0.08016 0.17412 0.18128 0.06367 -0.00156 0.02155 0.00707 0.01327 0.00777 0.01368 0.01117 0.00917 1.10433 0.88497 0.21845 0.18813 0.23249 0.73566 0.52362 0.46788 0.54833 0.49912 0.30037 0.18048 0.35259 0.14133 0.00518 0.00452 -0.00003 0.01172 0.00398 0.01265 0.01831 0.01409 0.27070 0.47010 0.03839 -0.00699 0.00483 0.00513 0.01179 0.27160 0.47827 0.02746 -0.01523 0.01313 0.00327 0.00510 0.27105 0.47913 0.04430 0.00899 0.00531 0.00727 0.00962 0.26260 0.55986 0.21069 -0.03468 0.00183 0.00294 0.00880 0.26249 0.56197 0.18921 0.03875 0.00211 0.00859 0.00327 1.10450 0.88488 0.20503 0.21623 0.20617 0.76669 0.49265 0.49186 0.48945 0.27835 0.21338 0.11823 0.06292 0.06770 0.01541 0.05406 0.15476 0.03159 0.02920 0.04753 0.02797 0.01990 1.09526 0.89601 0.26416 0.28761 0.25320 0.84280 0.60377 0.64427 0.58441 0.69068 0.41314 0.50492 0.36267 -0.10790 -0.00662 0.05816 0.02592 0.00678 0.00341 0.00553 0.00646 0.00123 0.26812 0.40262 -0.01439 -0.01609 0.00950 0.01858 0.01402 0.26923 0.41199 0.00915 -0.00711 0.02031 0.01380 0.00919 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C H C N N B C H H H H H C N H H -0.066491 0.256487 -0.155068 0.004655 -0.193725 -0.092837 -0.448183 0.206061 0.216416 0.174332 -0.012048 -0.066384 0.021541 -0.435832 0.317645 0.273429 -0.00000 alpha 25 26 27 28 29 30 31 32 33 34 O O O O O V V V V V -0.413360 -0.404680 -0.360898 -0.359762 -0.295118 0.015815 0.034594 0.050713 0.061200 0.067597 1.354503 0.967730 1.593235 1.841898 1.442330 0.885979 0.168649 0.148241 0.140522 0.201906 3.449004405825D+02 -4.3083 5.1138 -0.6878 6.7221 -67.2894 -36.9511 -47.0352 7.4774 1.7126 2.6698 -16.8641 13.4741 3.3900 7.4774 1.7126 2.6698 -431.8509 -124.1596 -10.1643 -109.0723 -38.6251 -0.1025 -130.5344 -55.0032 9.3741 13.1299 -2378.8561 -778.1068 -496.8515 -215.0541 -165.1848 -201.4639 85.8548 -144.6130 93.0824 -505.8122 -492.3402 -238.2699 57.8355 -15.7971 -87.1604 GINC-IRENE3506 ZOUBRITL 2021-03-15T00:00:00.000 0 NH2_H NBO 0 1 Version=ES64L-G16RevC.01 HF=-346.3193774 RMSD=9.878e-10 Dipole=-1.6950275,2.0119429,-0.2706176 Quadrupole=-12.538082,10.0176662,2.5204158,5.5592348,1.2732683,1.9849679 PG=C01 [X(C4H8B1N3)] 0 2.7034216232 1.6116821836 1.0639505365 0 2.8213448209 2.1812694441 1.9728249937 0 3.185409754 0.3683453209 0.7058771216 0 1.9803757088 2.0851795881 0.0111814796 0 2.7297948491 0.0757593806 -0.5882613626 0 4.0530059536 -0.5240156202 1.5693570087 0 1.3023398456 3.3618095399 -0.0984575599 0 1.5500652517 3.8280315714 -1.0534619455 0 0.2189211451 3.2377435375 -0.0254003749 0 1.6370509528 4.0096278491 0.7098630583 0 4.3563046671 -0.1483873718 2.6667559418 0 4.4365632346 -1.5859987581 1.1774605721 0 2.0294314042 1.1068545553 -0.9564403001 0 1.4475671432 1.3116190824 -2.1962279862 0 1.5164595425 0.483668823 -2.7708781509 0 0.4977486638 1.6566478842 -2.1702796523 Gaussian 16 GINC-IRENE3741 ZOUBRITL NH2_H ES64L-G16RevC.01 12-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # opt=maxstep=5 freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymmpop=(regular,orbitals=20,chelpg) optcyc=300 scfcyc=300 100.8739 0 1 AuxInfo=1/0/N:7,1,3,13,6,14,5,4/CRV:2.3,3.3,4.3,7.2/rA:16nC3HC3NN2BCHHHHHC3NHH/rB:s1;s1;s1;s3;s3;s4;s7;s7;s7;s6;s6;s4s5;s13;s14;s14;/rC:2.7364,1.6989,1.1128;2.9215,2.2889,1.9958;3.1268,.4144,.7628;2.0212,2.1524,.0805;2.6,.1814,-.4916;3.9667,-.5885,1.5453;1.329,3.4175,-.0805;1.3574,3.6926,-1.1329;.2928,3.3239,.2462;1.8365,4.1773,.5114;4.381,-.2876,2.6257;4.2053,-1.661,1.0826;1.9465,1.2101,-.8895;1.2569,1.292,-2.1852;1.9208,1.1768,-2.924;.5667,.5706,-2.2416; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=NH2_H.log nprocshared=64 mem=60GB chk=NH2_H.chk # opt=maxstep=5 freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm p 1/6=300,8=5,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/15=8,20=3,28=1,96=20/1,2 7/30=1/1,2,3,16 1/6=300,8=5,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,8=5,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/15=8,19=2,20=3,28=1,96=20/1,2 99/9=1/99 NH2_H Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 3 3 4 4 5 6 6 7 7 7 13 14 14 2 3 4 5 6 7 13 13 11 12 8 9 10 14 15 16 1.078 1.3875 1.3352 1.3804 1.5243 1.451 1.3544 1.2821 1.1956 1.1921 1.0882 1.0905 1.0886 1.47 1.0 1.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 3 1 1 5 1 1 7 3 3 3 11 4 4 4 8 8 9 4 4 5 13 13 15 1 1 1 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 13 13 13 14 14 14 3 4 4 5 6 6 7 13 13 13 11 12 12 8 9 10 9 10 10 5 14 14 15 16 16 131.6826 122.6445 105.6725 106.1461 129.3989 124.4546 129.5969 110.305 120.0517 109.9487 119.288 120.1903 120.5217 108.3771 110.1952 109.0174 109.6444 109.7064 109.8759 107.9273 128.1969 123.8758 109.4712 109.4712 109.4713 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 2 2 4 4 2 2 3 3 1 6 1 1 5 5 1 1 1 13 13 13 1 1 7 7 3 3 4 4 5 5 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 13 13 13 13 3 3 3 3 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 13 13 13 13 13 13 14 14 14 14 5 6 5 6 7 13 7 13 13 13 11 12 11 12 8 9 10 8 9 10 5 14 5 14 4 14 15 16 15 16 -179.8795 -0.0974 -0.0927 179.6894 -2.5387 179.9853 177.6504 0.1744 -0.0238 -179.8196 0.0136 179.9568 179.7598 -0.2971 147.7864 -92.2367 28.4237 -34.9486 85.0283 -154.3113 -0.1944 179.8056 -177.9476 2.0524 0.1301 -179.8699 119.6615 -120.3385 -60.3385 59.6615 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 Berny optimization. local minimum Step number 25 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00332 0.00997 0.01668 0.01767 0.02118 0.02376 0.03148 0.03615 0.04047 0.04998 0.07289 0.07604 0.11328 0.13619 0.15012 0.15951 0.16040 0.16048 0.16223 0.17035 0.18813 0.21068 0.24047 0.24918 0.25228 0.25386 0.29875 0.31489 0.34779 0.35003 0.35028 0.36286 0.38795 0.39341 0.44937 0.46696 0.47462 0.48440 0.51612 0.54335 0.78022 -5.05406612e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 2.03914 2.60920 2.57400 2.65100 2.86256 2.73948 2.60194 2.45608 2.26560 2.25860 2.06211 2.06536 2.05718 2.61682 1.90897 1.91028 2.28579 2.12412 1.87328 1.88986 2.19270 2.20062 2.23048 1.85173 2.20091 1.84510 2.07384 2.11803 2.09132 1.91374 1.93759 1.90084 1.90926 1.90264 1.89938 1.96472 2.10499 2.21100 1.93848 2.00678 1.93738 3.12996 -0.00810 -0.01245 3.13268 0.02329 -3.13047 -3.11758 0.01185 0.00796 -3.13719 0.00908 -3.13201 -3.12835 0.01374 2.30456 -1.86698 0.22399 -0.82256 1.28908 -2.90313 -0.00726 -3.07815 3.12243 0.05154 -0.00044 3.06527 -3.07823 -0.85994 0.14478 2.36307 -0.00000 -0.00000 0.00003 -0.00001 0.00000 0.00002 -0.00000 0.00002 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00002 -0.00000 0.00003 0.00001 -0.00001 -0.00000 0.00001 0.00002 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00003 -0.00002 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00002 -0.00003 0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00003 0.00000 -0.00000 -0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00002 -0.00006 -0.00001 0.00007 0.00001 -0.00001 -0.00001 0.00002 -0.00000 0.00002 -0.00000 0.00002 -0.00005 0.00001 -0.00001 0.00003 -0.00003 -0.00006 0.00001 -0.00001 0.00004 0.00004 -0.00003 -0.00003 -0.00002 0.00002 0.00004 0.00008 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 0.00039 0.00042 0.00045 0.00034 0.00037 0.00040 -0.00011 -0.00003 -0.00007 0.00001 0.00009 0.00001 -0.00050 -0.00057 -0.00040 -0.00048 -0.00001 -0.00002 0.00007 0.00001 0.00001 0.00002 -0.00003 0.00000 -0.00000 -0.00000 -0.00001 -0.00003 -0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00003 0.00002 -0.00006 0.00004 -0.00006 0.00001 0.00005 0.00000 -0.00003 -0.00003 0.00006 0.00007 -0.00005 0.00001 0.00000 -0.00003 -0.00001 -0.00000 0.00005 -0.00004 0.00000 -0.00003 0.00000 -0.00003 0.00013 -0.00009 0.00007 0.00005 -0.00005 0.00010 0.00000 0.00015 -0.00001 -0.00004 -0.00009 0.00015 0.00010 -0.00005 -0.00003 -0.00007 0.00006 0.00008 0.00004 0.00010 0.00002 0.00000 -0.00007 -0.00015 -0.00007 0.00005 0.00004 -0.00004 -0.00005 -0.00001 -0.00001 0.00005 -0.00002 0.00002 0.00003 -0.00003 0.00002 -0.00001 0.00000 -0.00000 -0.00003 0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00006 0.00006 -0.00013 0.00000 0.00012 0.00002 -0.00004 -0.00004 0.00008 0.00007 -0.00003 0.00001 0.00002 -0.00007 -0.00000 -0.00001 0.00009 -0.00008 -0.00005 -0.00002 -0.00002 0.00001 0.00017 -0.00012 0.00004 0.00002 -0.00003 0.00014 0.00009 0.00011 -0.00006 -0.00008 -0.00014 0.00012 0.00006 0.00034 0.00039 0.00038 0.00040 0.00046 0.00045 -0.00002 -0.00001 -0.00007 -0.00006 -0.00006 -0.00006 -0.00044 -0.00053 -0.00044 -0.00053 2.03914 2.60919 2.57405 2.65098 2.86258 2.73950 2.60191 2.45609 2.26559 2.25861 2.06211 2.06533 2.05719 2.61683 1.90898 1.91028 2.28580 2.12411 1.87327 1.88986 2.19264 2.20068 2.23035 1.85173 2.20103 1.84512 2.07380 2.11799 2.09140 1.91381 1.93756 1.90085 1.90928 1.90256 1.89938 1.96471 2.10508 2.21092 1.93842 2.00675 1.93736 3.12996 -0.00792 -0.01257 3.13272 0.02331 -3.13050 -3.11744 0.01193 0.00807 -3.13725 0.00900 -3.13215 -3.12823 0.01380 2.30490 -1.86659 0.22437 -0.82216 1.28954 -2.90269 -0.00727 -3.07816 3.12237 0.05148 -0.00050 3.06521 -3.07868 -0.86047 0.14434 2.36255 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000009 0.001045 0.000255 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.043234e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 3 3 4 4 5 6 6 7 7 7 13 14 14 2 3 4 5 6 7 13 13 11 12 8 9 10 14 15 16 1.0791 1.3807 1.3621 1.4028 1.5148 1.4497 1.3769 1.2997 1.1989 1.1952 1.0912 1.0929 1.0886 1.3848 1.0102 1.0109 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 3 1 1 5 1 1 7 3 3 3 11 4 4 4 8 8 9 4 4 5 13 13 15 1 1 1 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 13 13 13 14 14 14 3 4 4 5 6 6 7 13 13 13 11 12 12 8 9 10 9 10 10 5 14 14 15 16 16 130.9659 121.7029 107.3312 108.281 125.6322 126.0865 127.7969 106.0964 126.1028 105.7165 118.822 121.3542 119.8237 109.6492 111.0155 108.9104 109.3925 109.0131 108.8265 112.5699 120.6072 126.6809 111.0665 114.9798 111.0035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 2 2 4 4 2 2 3 3 1 6 1 1 5 5 1 1 1 13 13 13 1 1 7 7 3 3 4 4 5 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 13 13 13 3 3 3 3 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 13 13 13 13 13 13 14 14 14 5 6 5 6 7 13 7 13 13 13 11 12 11 12 8 9 10 8 9 10 5 14 5 14 4 14 15 16 15 179.3334 -0.4639 -0.7133 179.4893 1.3346 -179.3627 -178.624 0.6788 0.4561 -179.7477 0.5205 -179.4509 -179.2414 0.7872 132.0416 -106.9702 12.8336 -47.1292 73.8589 -166.3373 -0.4158 -176.3653 178.9023 2.9528 -0.0253 175.6271 -176.3696 -49.271 8.2955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 1 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 5 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 7 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.8739 AuxInfo=1/0/N:7,1,3,13,6,14,5,4/CRV:2.3,3.3,4.3,7.2/rA:16nC3HC3NN2BCHHHHHC3NHH/rB:s1;s1;s1;s3;s3;s4;s7;s7;s7;s6;s6;s4s5;s13;s14;s14;/rC:2.7364,1.699,1.1128;2.9216,2.289,1.9958;3.1268,.4144,.7628;2.0212,2.1524,.0805;2.6,.1814,-.4916;3.9667,-.5885,1.5453;1.329,3.4175,-.0805;1.3574,3.6926,-1.1329;.2928,3.3239,.2462;1.8365,4.1773,.5114;4.381,-.2876,2.6257;4.2052,-1.661,1.0826;1.9465,1.2101,-.8896;1.2569,1.292,-2.1852;1.9208,1.1768,-2.924;.5667,.5706,-2.2416; 0.000000 1.078027 0.000000 1.387454 2.253105 0.000000 1.335186 2.120784 2.169935 0.000000 2.212619 3.276060 1.380381 2.132391 0.000000 2.633124 3.094397 1.524321 3.666516 2.570965 0.000000 2.521511 2.849700 3.600275 1.451049 3.500959 5.064479 0.000000 3.304453 3.769056 4.179870 2.070083 3.779364 5.684141 1.088162 0.000000 3.059842 3.323035 4.094376 2.094569 3.967739 5.522006 1.090487 1.780759 0.000000 2.704429 2.635714 3.985977 2.078500 4.190019 5.321695 1.088638 1.779925 1.783680 0.000000 2.989984 3.027443 2.352883 4.242665 3.620725 1.195583 5.510514 6.253902 5.951334 5.557038 0.000000 3.667086 4.252514 2.360579 4.507318 2.906768 1.192123 5.951157 6.455945 6.391858 6.326383 2.073228 0.000000 2.207318 3.231097 2.180986 1.354416 1.282054 3.639371 2.430716 2.562969 2.914236 3.283124 4.530669 4.151436 0.000000 3.637452 4.609302 3.599662 2.541193 2.430127 4.979579 2.992080 2.622968 3.312024 3.991504 5.949771 5.300113 1.470000 0.000000 4.151377 5.142339 3.953323 3.160581 2.714528 5.222771 3.668372 3.139247 4.160643 4.562064 6.244738 5.415214 2.034920 1.000000 0.000000 4.151226 5.143329 3.950318 3.163829 2.710742 5.219593 3.654666 3.406064 3.720907 4.711667 6.243053 5.410057 2.034920 1.000000 1.632993 0.000000 3.8711830 1.8134544 1.2530497 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.8739 AuxInfo=1/0/N:7,1,3,13,6,14,5,4/CRV:2.3,3.3,4.3,7.2/rA:16nC3HC3NN2BCHHHHHC3NHH/rB:s1;s1;s1;s3;s3;s4;s7;s7;s7;s6;s6;s4s5;s13;s14;s14;/rC:2.7034,1.6117,1.064;2.8213,2.1813,1.9728;3.1854,.3683,.7059;1.9804,2.0852,.0112;2.7298,.0758,-.5883;4.053,-.524,1.5694;1.3023,3.3618,-.0985;1.5501,3.828,-1.0535;.2189,3.2377,-.0254;1.6371,4.0096,.7099;4.3563,-.1484,2.6668;4.4366,-1.586,1.1775;2.0294,1.1069,-.9564;1.4476,1.3116,-2.1962;1.5165,.4837,-2.7709;.4977,1.6566,-2.1703; 0.000000 1.079068 0.000000 1.380730 2.241516 0.000000 1.362101 2.136471 2.209577 0.000000 2.256005 3.316733 1.402849 2.226821 0.000000 2.576435 2.999724 1.514803 3.678533 2.601141 0.000000 2.525306 2.826882 3.626808 1.449668 3.616028 5.044542 0.000000 3.275038 3.672382 4.211776 2.087143 3.960773 5.664292 1.091221 0.000000 3.162832 3.446977 4.191452 2.105342 4.076695 5.603061 1.092944 1.782497 0.000000 2.648144 2.518039 3.956813 2.075940 4.284220 5.208598 1.088615 1.774784 1.774122 0.000000 2.898077 2.874881 2.341592 4.205465 3.645671 1.198904 5.412448 6.125921 5.985944 5.339744 0.000000 3.638932 4.175386 2.367960 4.568437 2.965177 1.195202 5.994342 6.528446 6.519499 6.274309 2.071514 0.000000 2.188857 3.219020 2.155222 1.376887 1.299701 3.624120 2.519845 2.764780 2.947112 3.369959 4.485256 4.195149 0.000000 3.506561 4.474881 3.511706 2.398945 2.399378 4.933305 2.936837 2.765638 3.151511 3.969952 5.851580 5.358364 1.384763 0.000000 4.169797 5.204545 3.858306 3.243441 2.530294 5.127098 3.933367 3.759709 4.099534 4.956056 6.167015 5.329156 1.985871 1.010183 0.000000 3.915004 4.779084 4.141923 2.672189 3.159750 5.601788 2.801319 2.658864 2.679201 3.889697 6.445426 6.102162 2.030205 1.010878 1.665644 0.000000 3.9686938 1.8145842 1.2576834 -10.32868 -10.28268 -6.83776 -1.15581 -1.01011 -0.98564 -0.85813 -0.81352 -0.71563 -0.66483 -0.63376 -0.60956 -0.57022 -0.56676 -0.55442 -0.52698 -0.50409 -0.49351 -0.43798 -0.41208 -0.37097 -0.36615 -0.34889 -0.32362 0.01186 0.03760 0.05119 0.06130 0.06354 0.07613 0.08065 0.08322 0.08910 0.09347 0.10287 0.11017 0.11672 0.12575 0.13738 0.15011 0.15260 0.15418 0.16040 0.16585 0.17581 0.17996 0.18277 0.18544 0.18962 0.20602 0.20940 0.21738 0.22969 0.23624 0.24263 0.24458 0.25261 0.25976 0.26614 0.26888 0.27261 0.28366 0.28584 0.29694 0.30534 0.31424 0.32309 0.33106 0.33549 0.34573 0.35105 0.35362 0.35965 0.36914 0.38807 0.40679 0.41629 0.42023 0.43899 0.47559 0.50989 0.51515 0.53311 0.54309 0.56383 0.57462 0.60305 0.61891 0.63839 0.64495 0.66231 0.67598 0.68368 0.70240 0.70862 0.72336 0.72703 0.73790 0.74765 0.76175 0.78128 0.81225 0.82885 0.85018 0.86851 0.87304 0.88742 0.89684 0.92920 0.94817 0.96241 0.96370 0.99187 0.99878 1.00322 1.00906 1.04025 1.05454 1.10164 1.11398 1.14298 1.19603 1.20962 1.23584 1.24031 1.26536 1.29121 1.35978 1.38435 1.38774 1.43554 1.47796 1.48635 1.52432 1.53901 1.55682 1.60779 1.63036 1.65157 1.68024 1.69794 1.71551 1.72015 1.72705 1.73934 1.76972 1.78950 1.82150 1.83100 1.86156 1.89412 1.91897 1.93582 1.97475 2.00303 2.02916 2.04494 2.08947 2.11765 2.12038 2.12802 2.18987 2.20487 2.22136 2.23450 2.25222 2.32486 2.34041 2.36202 2.43588 2.51063 2.52805 2.57217 2.57306 2.59538 2.61298 2.62852 2.64017 2.67987 2.71671 2.72283 2.75259 2.77259 2.77589 2.82131 2.83167 2.84112 2.90690 2.93185 2.93662 2.95802 2.98727 3.01955 3.04293 3.07479 3.09964 3.13819 3.16380 3.20979 3.22882 3.26364 3.49951 3.58666 3.67977 3.72331 3.82201 3.86880 3.91524 3.95160 4.05299 4.06769 4.19747 4.24811 4.62241 4.73357 4.86519 5.08170 5.10119 5.44174 14.78291 23.94087 24.02674 24.07337 24.24411 35.64738 35.76874 35.87183 25 26 27 28 29 30 31 32 33 34 O|O|O|O|O|V|V|V|V|V -0.41208 -0.37097 -0.36615 -0.34889 -0.32362 0.01186 0.03760 0.05119 0.06130 0.06354 0.00960 0.00725 -0.00262 -0.01625 0.00010 0.00021 -0.00753 0.00732 0.00720 -0.00014 0.01517 0.01192 -0.00430 -0.02634 0.00016 0.00035 -0.01240 0.01186 0.01161 -0.00029 -0.01940 -0.02843 -0.05812 0.02023 -0.11481 -0.10199 0.00337 -0.00150 -0.00668 -0.02203 0.03956 0.01550 -0.03408 -0.06510 -0.05129 -0.04575 0.00737 -0.01687 -0.00354 -0.00871 -0.00417 0.00798 0.02919 -0.02078 0.05843 0.05300 0.01327 -0.01752 -0.01965 0.01569 -0.04170 -0.03745 0.01340 0.08086 -0.00058 -0.00199 0.04180 -0.03612 -0.03061 0.00351 -0.02733 -0.04246 -0.09539 0.02809 -0.18569 -0.16248 0.00832 -0.00429 -0.00690 -0.03733 0.05295 0.02052 -0.05383 -0.09357 -0.08238 -0.07177 0.00210 -0.01829 -0.00459 -0.01721 -0.00844 0.01644 0.04645 -0.03226 0.09407 0.08340 0.01937 -0.02135 -0.01980 0.02290 -0.08748 -0.10196 0.03200 0.15272 0.00577 0.02484 0.03240 -0.09033 -0.42840 -0.10133 -0.01599 -0.03074 -0.07670 0.04017 -0.18642 -0.25977 -0.00271 0.02171 0.04693 -0.03357 0.04761 0.02358 -0.03725 -0.11873 -0.08599 -0.12197 0.10213 -0.15823 0.03694 -0.01449 0.01048 0.02433 0.03509 -0.02996 0.09143 0.12180 0.08692 -0.10486 0.11105 0.13552 0.42660 0.01628 -0.01990 0.22239 0.00463 0.01841 -1.17245 11.75553 -3.53264 -5.75672 0.02252 -0.03405 -0.00750 0.01727 -0.04414 -0.11643 0.03643 -0.06947 0.29978 -1.10154 -0.08843 0.02283 -0.01328 -0.06316 -0.00815 -0.09409 1.64225 -4.40276 -1.85811 2.14309 -0.03245 -0.02619 0.02613 -0.02478 0.02075 0.03742 1.36544 -3.81319 -1.19944 0.99143 0.00141 -0.00701 -0.00846 -0.00103 -0.00102 0.00016 0.00225 0.00309 0.00153 0.00445 0.00316 0.00304 0.00562 0.00017 0.00358 -0.00113 0.00331 0.00196 -0.00189 -0.00800 -0.00326 -0.00242 0.01380 -0.00638 -0.00668 0.00116 -0.00048 0.00293 0.00327 -0.00161 0.00136 0.00579 0.01759 0.00344 -0.01151 0.00269 0.00014 -0.00015 0.00180 0.00157 -0.00149 -0.00798 -0.00658 -0.00019 0.01090 -0.00306 -0.00132 0.00143 0.00403 -0.00496 0.00168 -0.00322 0.00063 -0.03023 -0.00038 -0.00035 0.00775 -0.00173 -0.00048 -0.00131 0.00430 -0.00330 -0.00084 -0.05029 0.00040 -0.00004 0.02271 -0.02327 -0.04293 0.00111 -0.00141 -0.00718 0.00154 -0.02229 -0.00076 0.00550 -0.30844 0.56990 0.32089 -0.18046 0.00210 0.00759 -0.00937 -0.00417 -0.00794 0.03427 -2.12982 3.98567 3.61677 -0.50438 -0.00080 -0.00272 -0.00478 0.00161 -0.01013 -0.01195 -0.00004 0.00139 0.00158 -0.00799 0.00094 0.00037 -0.00239 -0.00152 -0.00451 -0.00549 -0.00488 0.00528 0.00478 -0.00412 -0.00081 -0.00081 0.00319 0.00150 0.00501 0.00599 -0.00393 0.00687 0.00735 0.00259 0.00249 -0.00715 0.00249 0.01817 -0.00003 0.00002 0.00188 0.00056 0.00124 0.00078 0.00401 -0.01167 0.00406 0.02939 -0.00005 0.00002 0.00299 0.00059 0.00161 0.00115 0.01040 0.05035 0.05362 0.00326 -0.12025 0.02077 0.00372 0.00023 -0.00016 0.03830 -0.03168 -0.01848 0.03558 0.05984 -0.05266 0.00949 -0.00481 0.00261 -0.00343 0.01574 -0.00780 0.01553 -0.03865 0.05750 0.06098 -0.01048 0.00483 0.00554 -0.00224 -0.01897 -0.01087 0.02848 -0.01027 -0.08321 0.00033 0.00032 -0.00616 0.00521 0.00827 0.00041 0.01565 0.07514 0.08800 0.01124 -0.19437 0.03004 0.00432 0.00015 0.00131 0.06920 -0.04787 -0.02321 0.05512 0.08788 -0.08503 0.01344 -0.00043 0.00288 -0.00485 0.03006 -0.01200 0.01911 -0.06014 0.09681 0.09868 -0.01493 0.00936 0.00912 -0.00076 -0.03125 -0.01492 0.09023 -0.02396 -0.18738 -0.00636 -0.01670 0.07395 -0.20407 -0.24835 -0.03768 0.01061 0.05142 0.08937 0.02268 -0.17760 0.08642 0.04683 -0.01028 -0.18230 0.04034 -0.00547 0.01052 0.04490 -0.01198 -0.08238 0.02908 -0.03334 -0.02302 0.22488 0.06187 0.01532 0.00831 -0.05351 0.03354 0.09103 -0.04054 0.07111 -0.03745 -0.15874 -0.05799 -0.38636 -0.00453 -0.01127 -0.17736 -0.00192 0.01471 5.26583 -9.30442 -2.53373 8.25392 0.02122 0.03663 0.02151 -0.00994 -0.00954 -0.09187 -0.29675 0.72869 -1.59773 -0.65729 -0.14575 0.00453 0.01052 -0.02319 -0.00512 -0.00271 0.10837 -3.24701 2.11782 2.64804 -0.08520 0.04491 -0.02552 -0.03687 0.00974 0.01368 -0.40867 -1.53584 -1.24658 -0.66518 0.01569 0.00328 0.01400 -0.01183 0.00793 -0.01071 0.00078 -0.00144 -0.00303 0.00547 0.00977 0.00121 -0.01582 -0.01803 -0.00929 0.00400 0.00259 -0.00088 -0.00521 -0.00690 -0.00182 -0.01568 0.00185 0.02156 0.00146 0.01683 0.00126 0.00052 -0.00056 -0.00057 0.01086 0.00364 -0.00256 -0.01375 0.00496 0.02600 -0.00177 -0.00038 0.00218 0.00114 0.00806 -0.00910 -0.00809 0.00363 -0.01073 -0.01496 -0.00196 -0.00021 0.00385 -0.00341 -0.00309 0.00761 -0.00185 -0.00856 -0.00022 -0.00034 -0.00264 -0.00549 0.00539 -0.00018 -0.00507 0.01211 -0.00294 -0.01415 -0.00036 -0.00055 -0.00433 -0.00910 0.00905 -0.00030 0.01433 -0.04028 -0.13530 0.00199 0.04994 0.05630 0.00373 -0.00126 0.00817 0.04028 -0.01576 0.01044 -0.07467 -0.03308 0.02370 0.02690 -0.01294 -0.00524 -0.01151 0.01955 0.01516 0.06359 0.05442 -0.02626 -0.02544 -0.02904 -0.00520 -0.00538 0.00809 -0.02092 0.01548 -0.03425 0.00866 0.04650 0.00090 0.00130 0.01542 0.03003 -0.03511 0.00026 0.02110 -0.06428 -0.20891 0.00488 0.07749 0.08717 0.00258 -0.00185 0.01057 0.05938 -0.02432 0.01093 -0.11302 -0.05513 0.03656 0.04119 -0.01517 -0.00522 -0.01621 0.03098 0.02151 0.09065 0.08696 -0.03998 -0.03922 -0.04412 -0.00911 -0.00569 0.01256 -0.03358 0.02636 -0.08902 0.02154 0.07281 0.00266 0.00360 0.04096 0.08798 0.03413 0.03940 0.02166 -0.04056 -0.22581 -0.00175 0.08397 0.11630 0.06485 -0.01260 0.08595 0.12979 -0.02024 0.00152 -0.12076 -0.03928 0.03921 0.06134 -0.13783 -0.00752 -0.11342 0.01581 0.02572 0.13150 0.07720 -0.04318 -0.04663 -0.07295 -0.00555 -0.03040 0.05692 -0.03151 0.00553 -0.10821 0.01739 0.11723 0.00735 0.02723 -0.58694 0.86252 -1.03686 1.43195 0.00713 0.00678 -0.04595 -0.00431 0.04067 0.07643 0.43670 -0.37328 0.53485 0.05834 -0.01524 -0.02188 -0.02962 -0.01338 0.00510 0.05278 -1.21720 0.82554 -0.69439 -0.27126 -0.00178 0.03354 0.01532 -0.02309 -0.02171 -0.08081 -0.23884 -0.05768 0.50220 -0.16736 0.00350 -0.00040 0.00659 -0.00011 0.01453 0.01107 0.00074 -0.00242 -0.00117 0.00013 0.00109 -0.00295 -0.00349 0.00007 -0.01392 -0.00979 0.00198 -0.00037 -0.00001 0.00093 0.00198 0.00235 -0.00534 -0.00210 -0.00464 -0.00619 0.00099 -0.00412 -0.00140 -0.00247 0.00145 -0.00529 -0.00457 0.00226 -0.00434 -0.00843 -0.00193 0.00056 -0.00048 -0.00462 0.00261 -0.00161 0.00117 0.00123 -0.00743 -0.00069 -0.00257 -0.00188 -0.00200 0.00477 -0.01240 0.00679 -0.00234 -0.04036 -0.00026 0.00005 -0.00630 -0.00471 0.00655 -0.00007 -0.01988 0.01134 -0.00390 -0.06530 -0.00040 0.00009 -0.01011 -0.00783 0.01069 -0.00016 0.01792 0.00110 0.14967 0.01070 0.04410 -0.05997 -0.00081 -0.00332 -0.00458 0.02191 -0.02171 0.11996 0.02341 -0.17425 0.01986 -0.02639 -0.00842 -0.00898 0.00604 0.00965 0.01680 -0.02669 -0.06825 -0.12936 -0.02287 0.03036 -0.00362 -0.01279 0.00108 -0.01034 0.05704 -0.03310 0.01117 0.18180 0.00080 -0.00067 0.02590 0.02685 -0.03103 0.00074 0.02545 0.00944 0.22884 0.01610 0.06745 -0.08853 -0.00204 -0.00568 -0.00539 0.03351 -0.03301 0.17059 0.04129 -0.25797 0.03022 -0.03909 -0.00827 -0.01369 0.00827 0.01542 0.02196 -0.03886 -0.10617 -0.19056 -0.03483 0.04491 -0.00549 -0.01759 0.00222 -0.01749 0.10062 -0.04807 0.01849 0.34424 0.00780 0.00631 0.16034 0.02010 -0.09622 -0.01026 0.01857 0.00791 0.20409 0.00017 0.06018 -0.12521 -0.00258 0.00647 -0.00786 0.05556 -0.01733 0.14934 0.03767 -0.19672 0.03003 -0.05068 -0.00137 -0.01690 -0.00622 0.02036 0.02188 -0.03768 -0.09352 -0.17038 -0.03157 0.06317 0.01412 -0.01261 -0.00399 -0.00814 0.09479 0.05107 -0.02461 0.28281 0.00345 0.03094 -0.66532 0.73135 0.54184 -0.11390 0.00521 -0.01468 0.02130 -0.00959 0.01328 -0.07041 -0.06876 -0.10061 0.16886 0.02968 0.01996 0.01775 -0.00302 0.00704 0.00288 -0.02880 0.01718 0.44505 -0.12393 -0.09440 0.02820 -0.02440 0.00189 -0.01355 -0.00611 0.04234 -0.20428 0.31096 0.17698 -0.14085 0.00124 -0.00888 -0.00481 -0.00001 0.00934 0.00074 -0.00044 0.00010 -0.00016 -0.00569 -0.00012 0.00128 0.00923 -0.00245 -0.00590 -0.00157 0.00063 -0.00002 -0.00149 0.00437 -0.00115 -0.00096 -0.00277 -0.01040 -0.00983 0.00163 -0.00037 -0.00034 0.00077 0.00333 0.00252 -0.00777 -0.00478 0.01061 -0.01425 0.00319 -0.00125 -0.00007 -0.00000 0.00397 0.00203 -0.00158 0.01340 0.00553 0.00563 -0.00352 -0.00162 -0.00009 0.00125 0.00079 0.00182 -0.00759 0.00246 0.00814 0.00006 0.00009 -0.00421 0.00243 0.01320 0.00121 0.00278 -0.01158 0.00377 0.01246 0.00011 0.00014 -0.00724 0.00357 0.02249 0.00179 0.00618 -0.02237 0.02814 0.01711 -0.04760 0.14396 0.00221 -0.00258 -0.00987 0.00331 0.13363 0.02207 0.00331 -0.02572 -0.02129 0.06331 0.00074 -0.00272 0.00846 0.00163 0.12835 -0.04591 0.00328 0.01072 0.02428 -0.07275 0.00131 -0.01013 -0.01374 -0.00117 -0.00819 0.03385 -0.01116 -0.03959 -0.00058 -0.00088 0.03433 -0.00548 -0.11414 -0.00666 0.00720 -0.02765 0.04288 0.02555 -0.07493 0.23591 0.00782 -0.00956 -0.03268 -0.00793 0.16822 0.03099 0.00609 -0.03538 -0.03346 0.10399 -0.00033 -0.00866 0.02559 0.00375 0.16038 -0.06123 0.00153 0.01857 0.03830 -0.11929 0.00809 -0.03276 -0.04567 -0.00000 -0.00781 0.01977 -0.00688 -0.03869 -0.00030 -0.00231 -0.21458 -0.01935 0.85825 0.06683 0.00274 -0.01727 0.01693 0.01265 -0.04986 0.32224 0.05659 -0.02080 -0.22248 -0.01538 0.12770 0.00768 0.00292 -0.01592 -0.02147 0.14176 -0.11054 0.17065 0.31109 0.01209 0.11642 -0.03893 0.00525 0.00969 0.02628 -0.15842 0.00537 0.10939 -0.17057 -0.03298 0.05307 -0.00721 0.00505 0.06356 0.00286 0.02986 -1.46599 -0.26409 5.19831 0.73718 0.00612 -0.00579 -0.00097 -0.00827 -0.00392 0.27702 0.13511 0.26438 -0.27825 -0.59863 0.03311 -0.01221 0.00490 -0.00135 0.00156 0.11103 0.40959 0.63162 -0.44476 -0.11751 0.04077 -0.01967 0.00947 -0.01797 0.00045 -0.15701 0.59323 1.07268 -0.94138 0.04213 0.01546 -0.00190 0.00549 -0.00685 -0.00546 0.00053 0.00290 -0.00126 -0.00340 0.00534 0.01147 -0.00086 -0.00282 -0.00630 0.00168 -0.00049 0.00150 0.00073 0.00501 -0.00362 -0.00397 -0.00657 -0.00251 0.00695 0.00907 -0.00087 0.00292 -0.00278 -0.00949 -0.00543 0.01065 -0.00259 -0.00578 -0.00785 0.01420 -0.00146 0.00014 0.00036 -0.00063 -0.00635 0.00603 -0.00267 0.00302 -0.00232 -0.00883 0.00052 0.00162 -0.00193 -0.00794 0.00013 0.00293 0.00166 -0.00081 0.00412 0.00021 0.00074 -0.01898 0.00466 -0.01210 0.00145 0.00475 0.00262 -0.00128 0.00670 0.00035 0.00125 -0.03056 0.00719 -0.01953 0.00233 -0.00946 0.02277 0.04247 -0.00089 -0.01289 0.00152 -0.00981 -0.00461 -0.00394 0.03337 0.01478 -0.00943 0.02691 0.02162 -0.00529 0.00313 0.01784 -0.01329 0.00174 0.01748 -0.00209 0.00434 -0.02715 0.02281 0.01038 0.00437 0.00115 -0.01797 -0.00345 -0.01358 -0.01506 -0.00840 0.00285 -0.02119 -0.00079 -0.00369 0.07802 -0.01041 0.05294 -0.00833 -0.01453 0.03527 0.05962 -0.00255 -0.01787 0.00588 -0.01796 -0.00588 -0.00738 0.07024 0.02311 -0.01867 0.04022 0.03302 -0.00722 0.00623 0.02899 -0.02886 0.00737 0.03486 -0.00325 0.00765 -0.03962 0.03246 0.01437 0.00363 0.00250 -0.03374 -0.00671 -0.02974 -0.00996 0.02189 0.00910 -0.03331 -0.00427 -0.01446 0.57087 -0.24548 0.38546 -0.00453 -0.01074 0.02877 0.05983 -0.00725 -0.01750 0.02230 0.06270 -0.05522 0.05401 -0.01722 0.01229 -0.03227 0.03912 0.02429 -0.00713 0.02816 -0.09980 0.03362 -0.14390 -0.01298 -0.00369 -0.00056 -0.03249 0.02906 0.02818 0.03314 0.02925 -0.01497 0.00087 0.00198 0.00813 -0.04403 0.02948 0.02020 -0.03776 0.00565 6.11159 -2.77188 7.68355 -1.34401 0.00212 -0.00487 0.00763 0.00938 0.00207 0.03513 0.06003 -0.28900 0.47397 1.21482 -0.00263 0.02401 -0.01334 -0.01252 0.00905 0.04872 -0.15153 0.20347 -0.77003 1.33209 0.00528 0.00080 -0.00137 0.00938 0.01152 0.13219 0.04524 -0.05050 0.03471 -0.41847 0.00175 0.00260 0.00749 -0.00186 -0.00090 0.00028 -0.00275 -0.00091 0.00153 -0.00260 0.00045 0.00465 0.00477 -0.00067 -0.00369 -0.00466 0.00136 -0.00191 -0.00037 -0.00410 -0.00007 -0.00375 -0.00507 0.00662 0.00156 0.00278 0.00083 0.00048 0.00023 0.00254 0.00129 -0.00559 -0.01722 -0.00168 0.00663 0.00941 -0.00366 -0.00039 0.00061 0.00932 0.00161 0.00134 0.00909 0.00333 -0.00467 -0.00752 -0.00417 -0.00027 0.00169 -0.00534 0.00438 0.00524 0.03586 -0.01827 -0.01220 -0.00745 -0.00208 0.00463 0.00311 0.00110 0.00842 0.01504 0.05456 -0.02534 -0.01449 -0.01086 0.00551 -0.00095 0.02680 -0.01447 0.00564 0.01874 0.03338 -0.01507 0.00423 0.01280 -0.33502 0.13439 -0.33886 0.05323 0.00257 -0.01689 0.01667 0.00244 0.00750 0.07513 -1.56823 -0.15543 -1.94457 -1.76191 -0.00055 0.00077 0.00290 -0.00017 -0.00016 0.00093 -0.00274 0.00016 0.00050 0.00233 0.00017 -0.00299 0.00220 0.00058 -0.00111 -0.00187 -0.00045 -0.00226 -0.00293 0.00070 -0.00022 -0.00286 0.00356 -0.00243 -0.00108 -0.00077 0.00663 0.00221 0.00432 0.00384 0.00359 -0.02364 -0.05833 0.00132 0.02019 0.01482 0.00009 0.00050 -0.00101 0.00008 0.00594 -0.04290 -0.09939 0.00087 0.03288 0.04462 -0.00224 -0.00858 0.01876 -0.00787 0.00376 -0.01268 -0.05768 -0.00359 0.03474 0.05156 -0.31675 0.03260 -0.36349 0.18051 -0.00047 -0.00959 -0.01347 0.00858 0.00741 0.10513 -1.61301 0.27597 -1.43867 3.69311 0.00001 -0.00136 -0.00406 -0.00001 0.00120 -0.00023 0.00617 -0.00160 0.00498 -0.01046 0.00083 -0.00104 0.00058 0.00143 0.00026 0.00134 0.00471 0.00016 -0.00103 0.00087 -0.00031 0.00083 0.00068 0.00137 -0.00002 0.00070 -0.00260 0.00055 -0.00117 0.00369 0.00151 0.00430 0.02851 0.02383 -0.00826 -0.00817 0.00267 -0.00635 -0.00006 0.00040 0.00338 0.00795 0.04439 0.04231 -0.01769 -0.02694 0.00366 0.00290 0.02252 -0.00293 0.00489 0.01512 0.02464 0.02551 -0.01616 -0.09316 -0.26995 0.06065 -0.30696 0.02785 0.00047 -0.00812 0.01283 0.00841 -0.00470 -0.19029 -1.54139 1.48291 -1.48662 -2.32544 -0.00052 0.00107 0.00081 -0.00163 -0.00121 -0.00175 -0.00537 0.00235 -0.00115 -0.00084 0.00073 -0.00064 -0.00007 -0.00081 0.00032 -0.00014 -0.00324 0.00364 -0.00376 -0.00355 -0.00007 0.00016 -0.00385 -0.00052 0.00072 0.00028 -0.00438 0.00240 -0.00059 -0.00441 0.13335 -0.03394 0.01050 -0.00233 -0.00001 -0.00005 0.00355 -0.00651 -0.01257 -0.00030 0.21584 -0.05612 0.01744 -0.00384 0.00003 -0.00059 0.00312 -0.02873 -0.02691 -0.00786 0.11921 -0.03942 0.01292 0.00229 -0.00122 -0.00064 0.05961 -0.00128 0.01220 0.06104 -0.05230 0.02319 -0.01133 0.00813 0.00107 0.01276 -0.33978 -1.09521 0.22796 0.18080 -0.00740 0.00094 0.00131 0.00104 -0.00361 0.01514 -0.00011 0.00036 0.00200 -0.00220 0.00162 0.00261 -0.00008 -0.00237 -0.00162 0.00664 0.00015 0.00129 0.00131 -0.00120 -0.01321 0.00257 -0.00158 -0.00006 0.00183 -0.00768 -0.00065 0.00135 0.00473 0.00122 -0.15007 0.00220 -0.00135 0.01728 0.00011 0.00013 0.00174 0.00239 -0.00736 -0.00006 -0.24332 0.00317 -0.00229 0.02608 0.00037 -0.00020 0.01023 0.03143 -0.04130 -0.01406 -0.11187 -0.00484 0.00043 0.03519 0.00019 0.00572 -0.09565 0.03339 0.20796 0.07942 0.00326 -0.01716 0.00791 -0.02860 0.00188 -0.02516 1.03622 0.74645 -1.87146 0.05398 0.00516 -0.00052 0.00196 -0.00032 -0.00366 0.01531 0.00002 -0.00018 0.00113 -0.00112 -0.01579 0.00140 0.00024 -0.00051 -0.00161 0.00673 0.00129 0.00106 -0.00489 -0.00093 -0.00358 -0.00155 -0.00053 -0.00112 0.00186 -0.00778 0.00075 0.00011 -0.00212 0.00074 0.00436 -0.00379 0.00113 0.01882 0.00003 -0.00019 0.00084 0.00676 0.00000 0.00048 0.00694 -0.00594 0.00178 0.03080 0.00006 -0.00029 0.00137 0.01161 0.00030 0.00073 -0.00695 0.04974 0.02323 -0.01951 0.12203 0.02494 0.00600 0.00701 0.00317 -0.03631 0.01766 -0.04149 0.03250 0.04442 0.05370 0.01149 0.00201 -0.00868 0.00078 -0.01709 0.00235 0.02881 -0.02874 0.00336 -0.06096 -0.01257 0.00855 0.00302 -0.00004 0.02022 -0.01976 0.01835 -0.00579 -0.09501 -0.00004 0.00098 0.00305 -0.04568 -0.01100 -0.00007 -0.01011 0.07779 0.03646 -0.03128 0.19945 0.04264 0.01299 0.02066 0.01100 -0.05357 0.02678 -0.06236 0.05022 0.06876 0.08713 0.01833 0.00571 -0.01835 -0.00774 -0.02119 0.00447 0.04751 -0.04569 0.00298 -0.09993 -0.02218 0.01942 0.01819 0.00108 0.03378 -0.02669 0.08130 -0.03024 -0.14803 -0.00816 -0.01316 -0.11275 0.06106 0.10565 -0.04423 -0.01911 0.01867 0.07074 -0.05960 0.17987 0.04247 -0.05162 -0.03576 -0.11530 -0.14085 0.02684 0.05449 0.01672 0.04794 0.08459 0.02332 -0.00851 -0.04927 0.05335 -0.10415 -0.01286 0.02127 -0.04790 -0.06718 -0.09707 -0.02783 -0.10526 -0.11463 -0.18408 -0.00311 -0.08824 0.14119 -0.03123 -0.19238 0.01607 -0.07279 1.05787 -1.43762 -4.43021 -0.76825 -0.03537 -0.02846 0.04394 -0.06766 0.00951 0.01533 -0.97055 -2.09918 -0.79821 -1.42930 0.01213 0.05968 -0.01333 -0.01374 0.01262 0.04360 0.14512 -0.23024 0.06209 0.48953 -0.06016 -0.02035 0.00924 -0.14657 -0.00935 -0.09846 -1.54896 -4.55733 -1.35421 -1.70096 0.00034 -0.01052 0.00652 -0.02014 -0.00841 -0.00105 0.00289 0.00424 0.00153 -0.00322 0.00155 0.00661 -0.01146 -0.01949 0.00723 0.00488 0.00374 0.00372 0.00144 0.00065 -0.00353 -0.03033 0.02411 0.01350 0.00301 -0.00891 0.00297 0.00577 -0.00538 -0.00022 0.00171 0.01264 0.01939 -0.01612 0.00400 -0.01509 -0.00280 -0.00392 0.00354 0.00080 -0.00078 -0.02624 -0.01549 -0.00393 0.00279 0.01556 -0.00187 -0.00143 0.00040 0.00106 -0.00569 -0.02616 0.00933 -0.00639 -0.00065 -0.00015 -0.01522 -0.01687 0.00258 -0.00163 -0.00924 -0.04257 0.01520 -0.01052 -0.00107 -0.00026 -0.02474 -0.02740 0.00395 -0.00259 -0.01387 -0.09763 0.01803 -0.05870 -0.03232 -0.00099 -0.00330 -0.00116 -0.00313 0.01806 0.03481 0.18722 -0.07180 0.09474 -0.00916 0.00100 -0.00128 -0.01218 0.01472 0.00733 0.00335 -0.01409 0.01185 -0.03384 0.01495 0.00000 -0.00813 -0.01349 0.00522 -0.01237 0.02747 0.12573 -0.04536 0.03066 0.00338 0.00124 0.07276 0.08206 -0.00435 0.00638 -0.02075 -0.14531 0.02765 -0.08700 -0.04503 -0.00086 -0.00622 -0.00205 -0.00449 0.03178 0.05210 0.27762 -0.10637 0.14439 -0.01227 0.00200 -0.00596 -0.02280 0.02577 0.01551 0.00502 -0.02254 0.01743 -0.04650 0.02081 0.00003 -0.01684 -0.02413 0.01320 -0.02119 0.02906 0.16613 -0.05856 0.01343 0.00229 -0.00250 0.19430 0.21618 -0.14929 0.02950 -0.02162 -0.14922 0.02207 -0.09348 -0.03943 0.01463 -0.00064 -0.00883 -0.04097 -0.02110 0.04909 0.27997 -0.10948 0.14441 -0.00957 0.00768 0.01259 0.00428 0.02153 -0.01217 -0.00019 -0.02522 0.02365 -0.06082 0.01647 -0.01076 0.00855 -0.01078 -0.06317 0.00130 -0.02351 -0.13466 0.05484 -0.11363 -0.00289 -0.01203 -1.28512 -1.75025 -0.22420 -0.94712 -0.00408 -0.05941 -0.00462 -0.03111 -0.02924 0.02169 -0.12703 -0.28078 0.30340 0.13642 0.00420 0.08599 -0.04347 0.04018 -0.01013 0.01564 -0.08664 -0.17667 0.12917 0.16791 -0.00362 -0.02496 0.02133 -0.02698 0.01288 -0.00709 -0.70623 -0.71591 0.22334 -0.30486 0.00151 0.00465 -0.00476 0.00426 -0.00840 -0.00223 0.00073 -0.00119 -0.00124 0.00287 -0.00018 -0.00042 0.00297 -0.00058 0.00818 0.00231 0.00147 0.00115 -0.00108 -0.00278 0.00103 0.00180 0.00036 0.00424 0.00253 0.00050 0.00061 -0.00024 0.00052 -0.00101 0.00107 0.00633 -0.00194 0.00192 0.00191 0.00053 -0.00031 -0.00163 0.00023 -0.00050 0.00189 0.00886 -0.00111 0.00482 0.00531 0.00163 -0.00027 -0.00206 0.00119 -0.00115 -0.00678 -0.03634 -0.00187 -0.01019 -0.03518 -0.00721 -0.00512 -0.00575 -0.00086 0.01562 -0.00918 -0.04668 -0.00038 -0.00806 -0.06059 -0.02384 -0.00095 0.00778 0.01728 0.04801 -0.00314 0.02049 -0.00101 0.00398 -0.02289 -0.05253 -0.19994 -0.27199 -0.05992 -0.01011 -0.00532 -0.00033 0.00440 -0.01183 0.01149 -0.06410 -0.88224 -1.71862 0.27497 -1.05882 -0.00017 -0.00310 0.00232 -0.00321 0.00252 0.00042 -0.00619 -0.00719 0.00285 -0.00533 0.00314 0.01806 -0.00735 0.00783 -0.00139 0.00046 -0.00081 -0.00043 0.00000 0.00154 -0.00122 -0.00765 0.00333 -0.00451 -0.00088 -0.00068 0.00413 0.00898 -0.00021 0.00471 -0.00684 -0.02765 0.02440 -0.01126 0.03363 0.00685 -0.00360 -0.00488 0.00153 -0.01621 -0.00879 -0.03549 0.02893 -0.00903 0.05879 0.02478 -0.01335 0.00283 0.00127 -0.02976 -0.00354 0.01974 -0.01291 0.00343 0.02030 0.04462 -0.01534 -0.24918 0.18746 -0.06076 -0.00513 -0.00374 -0.00158 -0.01202 -0.01262 0.05174 -0.87242 -1.70809 0.35920 0.29485 -0.00269 -0.01558 0.00471 -0.00674 0.00002 0.00062 0.00540 0.00868 -0.00185 -0.00340 0.00204 0.01357 -0.00367 0.00622 0.00352 0.00060 0.00486 0.00649 -0.00168 -0.00428 0.00009 -0.00211 -0.00063 -0.00269 -0.00075 0.00027 -0.00175 0.00031 0.00181 0.00068 1 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 2 H 1S 2S 3S 4S 5PX 5PY 5PZ 3 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 4 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 5 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 6 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 7 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 8 H 1S 2S 3S 4S 5PX 5PY 5PZ 9 H 1S 2S 3S 4S 5PX 5PY 5PZ 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 H 1S 2S 3S 4S 5PX 5PY 5PZ 12 H 1S 2S 3S 4S 5PX 5PY 5PZ 13 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 14 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 15 H 1S 2S 3S 4S 5PX 5PY 5PZ 16 H 1S 2S 3S 4S 5PX 5PY 5PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 H 1S|2S|3S|4S|5PX|5PY|5PZ|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10443 0.88457 0.18896 0.23619 0.21330 0.76277 0.46018 0.52771 0.48255 0.45173 0.27297 0.19389 0.17349 -0.08142 0.02670 0.05379 0.03492 0.01559 0.01323 0.02514 0.01489 0.01062 0.26970 0.48431 0.02751 -0.06648 0.00594 0.00732 0.01220 1.10444 0.88475 0.19998 0.22840 0.20457 0.75090 0.49384 0.52576 0.49159 0.47822 0.32996 0.19912 0.16704 0.17896 -0.03468 -0.04770 -0.04607 0.02160 0.01667 0.01902 0.01043 0.01118 1.09526 0.89602 0.27816 0.26178 0.26454 0.85445 0.63244 0.59933 0.60446 0.61249 0.46262 0.34907 0.34009 -0.16285 -0.04704 -0.03008 -0.06305 0.00923 0.00678 0.01221 0.00713 0.00744 1.09556 0.89563 0.22604 0.29612 0.25277 0.88161 0.52441 0.64285 0.57743 0.78109 0.36058 0.37351 0.31752 -0.04701 -0.03624 -0.00639 -0.04782 0.00919 0.00432 0.00854 0.00741 0.00857 1.13276 0.85408 0.08542 0.19124 0.18156 0.67245 0.18752 0.38421 0.36518 0.45121 0.07352 0.16918 0.18551 0.06009 -0.00313 0.02167 0.00641 0.01182 0.00764 0.01419 0.01159 0.00891 1.10432 0.88495 0.21810 0.18910 0.23338 0.73764 0.52349 0.46831 0.55027 0.48921 0.29794 0.17837 0.33756 0.14123 0.00492 -0.00623 -0.00303 0.01276 0.00567 0.00985 0.01621 0.01572 0.27084 0.46916 0.03577 -0.00965 0.00447 0.00422 0.01387 0.27194 0.47904 0.02387 -0.01531 0.01250 0.00333 0.00586 0.27206 0.48278 0.05069 0.00814 0.00613 0.00849 0.00739 0.26319 0.56099 0.20297 -0.02779 0.00221 0.00280 0.00870 0.26305 0.56051 0.18489 0.03612 0.00153 0.00892 0.00360 1.10442 0.88496 0.20621 0.22202 0.20355 0.75445 0.49678 0.49036 0.49462 0.31600 0.23720 0.14147 0.06214 0.07359 0.06272 0.06315 0.13008 0.03060 0.02505 0.04489 0.02318 0.02335 1.09534 0.89600 0.25848 0.31167 0.22489 0.84577 0.59222 0.68357 0.53848 0.70423 0.40370 0.58453 0.32073 -0.11192 0.01095 0.08452 -0.01986 0.00512 0.00830 0.00192 0.00220 0.00533 0.27380 0.40301 -0.01086 -0.01325 0.01345 0.01444 0.01536 0.27370 0.40289 -0.01126 -0.01256 0.01709 0.01843 0.00786 -2.1454 4.3258 -0.3917 4.8444 -59.0817 -38.9172 -45.1631 10.6541 -1.6644 3.3805 -11.3610 8.8035 2.5576 10.6541 -1.6644 3.3805 -395.1554 -134.9069 -19.9917 -99.5040 -31.6938 -10.3154 -111.4358 -53.9439 11.2496 4.3786 -2190.1005 -835.8846 -457.3156 -209.5477 -194.8498 -201.9302 90.5685 -195.9768 69.3818 -475.0015 -426.2041 -246.2886 36.6838 -33.0820 -58.3851 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 6 1 6 7 7 5 6 1 1 1 1 1 6 7 1 1 0.006993106 -0.008237034 0.007369801 -0.000669361 0.001334178 -0.000078323 0.000703517 0.001067480 0.001894226 -0.030387982 0.044850687 -0.021016491 0.014484546 -0.044209048 -0.010463757 -0.002802341 0.004756008 -0.001269983 0.003058269 0.006589325 0.007859577 -0.001184006 0.000679533 0.000766754 -0.000617255 0.001199992 -0.000076689 -0.001071018 0.001642376 0.000369998 0.000556253 -0.000022546 0.001043523 0.000362758 -0.000923424 -0.000040959 -0.004263874 -0.022742838 -0.027316936 0.013121158 0.025133835 0.047322890 0.007643955 -0.002757326 -0.006589786 -0.005927722 -0.008361197 0.000226155 0.047322890 0.014808329 8 -346.319377443 PT96327.800S 2021-03-12T13:25:42.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C H C N N B C H H H H H C N H H -0.066213 0.259495 -0.187970 0.009511 -0.125704 -0.073020 -0.409734 0.211298 0.218768 0.164316 -0.013069 -0.058619 -0.090774 -0.446166 0.304039 0.303843 -0.00000 -10.32648 -10.28043 -6.83156 -1.14428 -1.02294 -0.99229 -0.85187 -0.81512 -0.71651 -0.67370 -0.63923 -0.60228 -0.58029 -0.56211 -0.55710 -0.52140 -0.50626 -0.50063 -0.43248 -0.41336 -0.40468 -0.36090 -0.35976 -0.29512 0.01581 0.03459 0.05071 0.06120 0.06760 0.07602 0.08015 0.08728 0.08919 0.09924 0.10615 0.11307 0.11962 0.12880 0.13817 0.14165 0.15057 0.15210 0.15844 0.17242 0.17627 0.17897 0.18626 0.18864 0.19202 0.20288 0.21134 0.21725 0.22283 0.22847 0.24149 0.24629 0.25340 0.25476 0.25875 0.26471 0.27106 0.28025 0.29038 0.29922 0.30863 0.31342 0.32116 0.33088 0.33745 0.34303 0.35340 0.36112 0.36402 0.37947 0.38512 0.39164 0.41421 0.43271 0.43875 0.47556 0.51431 0.51544 0.52073 0.53690 0.54731 0.56500 0.60736 0.61592 0.63246 0.65005 0.66427 0.67206 0.69716 0.69978 0.70942 0.71720 0.72719 0.73356 0.73930 0.75951 0.78936 0.80408 0.83508 0.84266 0.86148 0.87800 0.89093 0.89350 0.92573 0.94864 0.95530 0.96875 0.98013 0.99694 1.01426 1.01793 1.04202 1.05217 1.09623 1.11002 1.13189 1.20849 1.21234 1.24728 1.25993 1.28002 1.30193 1.33359 1.34976 1.40947 1.41761 1.47361 1.49464 1.51941 1.53744 1.59706 1.61467 1.63983 1.66106 1.68329 1.68998 1.70149 1.72387 1.73732 1.74544 1.77167 1.79353 1.81331 1.82503 1.85989 1.88970 1.91256 1.92131 1.93220 1.95698 2.03574 2.05611 2.10189 2.12556 2.13439 2.15238 2.17769 2.19930 2.21056 2.21744 2.26203 2.26947 2.32277 2.34731 2.44127 2.49542 2.54071 2.54893 2.57523 2.58297 2.60780 2.61463 2.65586 2.67756 2.69697 2.72744 2.75410 2.78666 2.80055 2.81904 2.83370 2.84631 2.89026 2.89704 2.93014 2.96487 2.99548 3.01717 3.04225 3.07188 3.07919 3.09026 3.14337 3.19349 3.21972 3.38091 3.49453 3.61279 3.66045 3.72492 3.81608 3.86613 3.87898 3.94559 4.03895 4.06357 4.14702 4.18832 4.59993 4.75079 4.86756 5.07801 5.19713 5.38009 14.79713 23.93148 24.00750 24.06265 24.24247 35.62272 35.78439 35.86244 25 26 27 28 29 30 31 32 33 34 O|O|O|O|O|V|V|V|V|V -0.41336 -0.40468 -0.36090 -0.35976 -0.29512 0.01581 0.03459 0.05071 0.06120 0.06760 0.00842 0.00529 0.00564 -0.01740 -0.00034 0.00029 -0.00648 0.00735 0.00698 0.00068 0.01352 0.00820 0.00912 -0.02813 -0.00052 0.00045 -0.01071 0.01179 0.01132 0.00109 -0.08569 0.01729 0.02092 0.03100 0.10504 -0.11027 0.00082 -0.00276 -0.00831 -0.01055 -0.01286 0.03637 0.03906 -0.06736 0.05439 -0.05737 0.00694 -0.01609 -0.00308 -0.00749 0.02544 -0.01801 -0.00737 -0.02078 -0.05036 0.05146 0.01153 -0.01904 -0.02028 0.00645 -0.03841 -0.02129 -0.02746 0.08524 0.00097 -0.00111 0.03611 -0.03363 -0.03175 -0.00330 -0.13391 0.02958 0.03660 0.04436 0.16933 -0.17470 0.00422 -0.00564 -0.00921 -0.01663 -0.02713 0.05290 0.05893 -0.09520 0.08746 -0.09012 0.00447 -0.01536 -0.00402 -0.01554 0.04157 -0.03146 -0.01327 -0.03133 -0.08027 0.08040 0.01493 -0.02389 -0.02006 0.01023 -0.06496 -0.05399 -0.04579 0.15541 0.00394 0.01384 0.02035 -0.09633 -0.36039 -0.08527 -0.10633 0.03249 0.01968 0.04646 0.17425 -0.27704 -0.02196 0.00580 0.02527 -0.02429 -0.01916 0.04510 0.04883 -0.10601 0.09866 -0.15129 0.11489 -0.13495 0.00157 0.01683 0.04107 -0.00469 -0.00884 -0.02753 -0.08710 0.12157 0.09078 -0.11860 0.04791 0.10159 0.51120 0.23602 0.04607 0.16776 0.32674 -0.06375 -3.46573 11.49883 -4.25222 -2.31282 -0.00354 0.02890 0.00553 0.01552 0.05111 -0.15673 -0.05947 0.64327 0.52622 -1.23427 -0.07763 -0.05302 0.00382 -0.03636 -0.02734 -0.10209 1.70466 -4.52584 -1.99590 0.87877 -0.07587 -0.00438 -0.02308 -0.01717 -0.09296 0.02703 1.63464 -3.67168 -1.15014 0.02043 -0.00837 0.00586 0.00755 0.00177 -0.00225 0.00096 0.00278 0.00336 0.00113 0.00416 0.01127 -0.00131 -0.00352 -0.00131 -0.00118 -0.00144 0.00336 0.00164 -0.00293 -0.00590 -0.00557 -0.00014 -0.01145 -0.00630 0.00502 0.00098 -0.00084 0.00156 0.00273 -0.00007 0.00392 -0.00042 -0.01999 -0.00417 0.01224 0.00319 0.00012 0.00006 0.00114 0.00381 -0.00034 -0.00027 0.00791 0.00485 -0.00864 -0.00253 -0.00102 0.00179 0.00339 -0.00336 -0.00909 0.00146 0.00867 -0.02693 -0.00257 0.00068 0.00714 -0.00223 -0.00160 -0.00049 -0.01318 0.00164 0.01591 -0.04703 -0.00575 0.00175 0.00956 -0.02968 -0.03221 -0.01887 -0.00761 -0.00019 0.00533 -0.01930 0.00195 0.00565 -0.23812 0.62205 0.33902 -0.01173 0.01141 -0.00298 0.01554 -0.00973 0.02509 0.07852 -1.85886 3.66727 3.92644 0.37296 -0.00645 0.00244 0.00198 0.00235 0.00967 -0.01279 0.00059 0.00060 0.00016 -0.00531 -0.00232 0.00193 0.00177 -0.00140 0.00497 -0.00690 -0.00397 0.00542 0.00430 -0.00295 0.00169 -0.00044 -0.00222 0.00243 -0.00427 0.00581 -0.00297 0.00691 0.00683 0.00364 -0.00382 0.00675 -0.00543 0.01805 0.00074 0.00018 0.00238 0.00029 0.00036 0.00127 -0.00623 0.01088 -0.00884 0.02927 0.00119 0.00025 0.00388 0.00028 0.00022 0.00194 -0.00887 0.00578 -0.07430 -0.04499 0.09684 0.02123 0.00316 -0.00256 0.00193 0.03731 -0.06080 0.00358 -0.06619 0.05173 0.05117 0.01031 -0.00449 0.00147 -0.00198 0.01798 0.06171 -0.04056 0.02811 0.05924 -0.03770 -0.00983 0.00574 0.00579 -0.00535 -0.01536 0.01384 -0.02769 0.02448 -0.08161 -0.00375 0.00000 -0.01104 0.00271 0.01176 -0.00198 -0.01931 0.01175 -0.12270 -0.06430 0.15581 0.03058 0.00334 -0.00336 0.00541 0.06656 -0.09273 0.00507 -0.10280 0.07346 0.08211 0.01505 0.00038 0.00383 -0.00312 0.03366 0.09432 -0.06076 0.04263 0.10146 -0.06168 -0.01463 0.01228 0.01159 -0.00558 -0.02514 0.02805 -0.04669 0.05025 -0.17956 -0.00591 -0.01290 0.07713 -0.17321 -0.26622 -0.03011 -0.02170 0.00716 -0.11723 -0.04195 0.14490 0.09015 0.02815 -0.02373 -0.16993 0.03649 -0.05376 0.02573 -0.07269 -0.01713 0.08317 0.02904 -0.00484 -0.01826 0.17336 0.06664 0.08115 -0.02884 0.05906 0.03739 -0.05365 -0.03208 0.06695 -0.04688 -0.18064 -0.04526 -0.39751 -0.20830 -0.05380 -0.11084 -0.30194 -0.07243 6.53134 -9.82977 -2.52224 5.17214 0.07679 0.00368 -0.00369 -0.02178 0.06063 -0.04230 -0.71308 0.75468 -1.64907 -0.19362 -0.15738 -0.09072 -0.04556 -0.01656 -0.07476 -0.04486 0.68813 -3.16321 2.15560 1.51604 -0.00651 -0.10020 0.04087 -0.03059 0.02496 0.10419 -0.50103 -1.72412 -1.13702 -0.94960 0.00548 0.01495 -0.00774 -0.01661 -0.01256 -0.00886 0.00093 -0.00181 -0.00388 0.00188 0.00058 0.00770 0.01879 -0.01672 0.01445 0.00351 0.00183 -0.00172 -0.00544 -0.00484 -0.00269 0.00474 -0.00271 0.02336 0.00222 0.01584 0.00038 0.00000 -0.00156 -0.00024 0.01082 0.00341 0.00582 -0.01304 -0.00405 0.02794 -0.00129 -0.00033 0.00202 0.00075 -0.00322 0.01272 0.00673 0.00260 0.01122 -0.01285 -0.00229 -0.00060 0.00347 -0.00137 -0.00366 -0.00346 0.00312 -0.00964 0.00152 -0.00043 -0.00130 -0.00434 0.00708 0.00045 -0.00598 -0.00559 0.00505 -0.01565 0.00246 -0.00070 -0.00218 -0.00732 0.01186 0.00069 -0.04045 0.03206 0.13549 0.04119 -0.05244 0.06243 0.00450 -0.00001 0.00928 0.02644 -0.03823 -0.00421 0.07994 -0.01468 -0.02412 0.03091 -0.01209 -0.00214 -0.00832 0.01002 0.04440 -0.00939 -0.04710 -0.05827 0.03011 -0.02966 -0.00237 -0.00402 0.00780 -0.01207 0.01814 0.01601 -0.01491 0.04732 -0.00745 0.00213 0.00952 0.02703 -0.04389 -0.00156 -0.06216 0.04842 0.20861 0.06583 -0.08010 0.09600 0.00477 0.00159 0.01407 0.04038 -0.05996 -0.00501 0.12259 -0.02270 -0.03758 0.04720 -0.01400 -0.00248 -0.01118 0.01786 0.06760 -0.01491 -0.07433 -0.08519 0.04632 -0.04486 -0.00365 -0.00358 0.01288 -0.02094 0.02998 0.04095 -0.03752 0.10701 -0.01890 0.00535 0.01109 0.03455 -0.02322 0.00432 -0.06025 0.04728 0.22341 0.06099 -0.09302 0.13137 0.05894 -0.02161 0.07424 0.09013 -0.06165 -0.00239 0.13455 -0.02340 -0.04649 0.07138 -0.14126 0.01140 -0.09527 -0.02010 0.06285 -0.01318 -0.07354 -0.10916 0.05129 -0.07394 -0.01792 -0.03039 0.05610 -0.01155 0.02078 0.03728 -0.06119 0.15954 -0.02861 -0.01678 -0.68788 0.67580 -1.44196 1.13037 -0.00707 0.00931 0.05210 0.01736 -0.05961 0.14075 0.56400 -0.26018 0.57994 0.15722 -0.01708 -0.01009 0.04468 -0.03387 -0.00415 0.05459 -1.31729 0.62500 -0.47995 -0.53847 -0.02628 -0.00064 -0.00594 -0.04926 -0.00719 -0.04238 -0.26698 -0.12783 0.83352 -0.52747 0.00690 0.00068 -0.00212 -0.00053 -0.01043 0.00958 0.00056 -0.00245 -0.00156 -0.00078 -0.00686 0.00432 0.00090 0.00049 0.01122 -0.00963 0.00142 -0.00032 -0.00028 0.00050 -0.00325 0.00220 0.00403 -0.00286 0.00530 -0.00724 0.00131 -0.00395 -0.00134 -0.00238 -0.00534 0.00397 0.00329 0.00314 0.00233 -0.00865 -0.00169 0.00115 -0.00055 -0.00444 -0.00016 0.00280 -0.00198 -0.00017 0.00560 -0.00098 -0.00256 -0.00119 -0.00176 0.00431 -0.00693 -0.01327 0.01226 -0.04021 -0.00265 -0.00004 -0.00568 -0.00347 0.00851 -0.00122 -0.01113 -0.02139 0.01987 -0.06515 -0.00427 -0.00008 -0.00906 -0.00581 0.01398 -0.00200 -0.00762 0.03135 -0.14350 -0.00263 -0.08610 -0.04874 0.00021 -0.00229 -0.00445 0.01096 0.00119 -0.04601 -0.00725 -0.19714 -0.04047 -0.02630 -0.00476 -0.00535 0.00743 0.00018 -0.03252 0.03498 0.09389 -0.10026 0.03017 0.02332 -0.00361 -0.01230 0.00119 -0.00760 0.03250 0.06133 -0.05527 0.18249 0.01291 0.00019 0.02233 0.02066 -0.04366 0.00526 -0.00898 0.04333 -0.21936 -0.00753 -0.12979 -0.07173 -0.00077 -0.00370 -0.00398 0.01455 -0.00024 -0.06626 -0.01632 -0.28944 -0.06237 -0.03846 -0.00451 -0.00864 0.00970 0.00139 -0.05004 0.04972 0.14230 -0.14652 0.04608 0.03440 -0.00759 -0.01945 0.00291 -0.01206 0.03912 0.10983 -0.10405 0.31863 0.01273 -0.00207 0.14355 0.00715 -0.07679 0.01476 -0.00346 0.03085 -0.19206 -0.02138 -0.12655 -0.09988 -0.00005 0.00204 -0.02611 0.03947 -0.00282 -0.04352 -0.02707 -0.22911 -0.06530 -0.05449 0.00705 -0.01052 0.01720 0.00112 -0.02594 0.03944 0.12857 -0.12636 0.05342 0.04678 0.02668 -0.00843 -0.01503 -0.00541 0.10633 0.05274 -0.04467 0.20194 0.07888 -0.04092 -0.55773 0.74196 0.75939 -0.31848 -0.01382 0.00248 -0.01591 -0.00733 -0.03614 -0.04477 -0.08797 -0.24093 0.20926 -0.02676 0.04160 0.00719 0.00377 -0.00489 0.01215 -0.04872 -0.04665 0.48487 -0.15020 -0.10916 0.00223 0.01992 0.00521 -0.01114 0.01473 0.03742 -0.32192 0.01078 0.20264 -0.02745 0.00042 0.00309 0.00687 0.00503 -0.00578 0.00011 -0.00058 0.00024 -0.00042 -0.00424 -0.00342 0.00146 -0.01045 -0.00383 0.00140 -0.00089 0.00011 -0.00015 -0.00090 0.00348 -0.00877 0.00317 0.00257 -0.00996 0.00797 0.00152 0.00017 -0.00035 0.00104 0.00235 -0.00387 0.00534 0.00307 0.01147 0.01391 0.00354 -0.00069 0.00059 0.00003 0.00329 -0.00125 0.00447 -0.01339 0.00490 -0.00648 -0.00271 -0.00143 -0.00003 0.00103 0.00069 -0.00049 0.00337 -0.00339 0.00896 -0.00051 -0.00006 -0.00326 0.00329 0.01252 0.00155 -0.00066 0.00505 -0.00511 0.01354 -0.00080 -0.00010 -0.00551 0.00542 0.02137 0.00225 -0.05203 0.01405 -0.03716 0.01626 0.04345 0.13973 -0.00031 -0.00320 -0.00867 0.00150 0.07990 0.10479 -0.00184 -0.04127 0.02457 0.07425 0.00107 -0.00251 0.00740 -0.00034 0.02432 0.13409 0.00287 0.02050 -0.02246 -0.06425 0.00136 -0.01046 -0.01354 -0.00333 0.00250 -0.01492 0.01500 -0.04093 0.00211 0.00031 0.02308 -0.02294 -0.10920 -0.00576 -0.07022 0.01987 -0.05621 0.01974 0.06840 0.22841 0.00136 -0.00984 -0.03155 -0.00837 0.09807 0.13251 -0.00685 -0.05486 0.03787 0.12029 0.00053 -0.00620 0.02243 -0.00602 0.03197 0.16857 0.00664 0.03153 -0.03486 -0.10372 0.00769 -0.02904 -0.04394 -0.00745 -0.02863 0.00817 0.00251 -0.02293 0.00275 -0.01987 -0.13302 0.12454 0.82603 0.02115 -0.03780 -0.00003 -0.02325 0.00981 0.05220 0.31746 0.05120 -0.05665 -0.21664 -0.03132 0.06370 0.11020 -0.00215 -0.02709 0.02991 0.16516 -0.08636 0.15861 0.26184 0.04487 0.02547 0.11375 0.00073 0.01149 -0.03179 -0.14138 -0.00638 0.03775 -0.18877 -0.00758 -0.00202 0.05415 -0.02698 0.04887 -0.01101 -0.04055 -0.97262 0.31012 5.37391 0.60159 0.00031 -0.00015 0.00617 -0.00511 0.00369 0.29345 0.02893 0.16988 -0.10185 -0.54564 0.01497 0.03941 -0.00390 0.00572 -0.00576 0.13252 0.36254 0.66726 -1.01876 0.18877 0.02349 0.04318 0.00123 -0.00670 -0.00352 -0.13847 0.38820 0.98217 -1.31430 0.60469 0.00271 0.01767 -0.00293 -0.01027 0.00365 0.00117 0.00218 -0.00066 -0.00176 0.00547 0.00695 0.00711 0.00579 -0.00567 -0.00143 -0.00124 0.00045 0.00158 0.00549 -0.00329 -0.00288 0.00273 0.00342 0.00809 -0.00791 -0.00091 0.00345 -0.00269 -0.00959 -0.00608 0.00952 0.00477 0.01082 -0.00405 -0.01403 -0.00084 -0.00084 0.00087 0.00051 -0.00583 -0.00205 0.01101 -0.00134 -0.00548 0.00623 -0.00022 0.00065 -0.00183 -0.00629 0.00017 0.00275 0.00135 -0.00028 0.00241 0.00095 -0.00051 -0.02085 0.00507 -0.01036 -0.00036 0.00449 0.00219 -0.00045 0.00395 0.00156 -0.00081 -0.03352 0.00795 -0.01668 -0.00057 0.01181 -0.01518 -0.04201 -0.01505 0.00740 0.00222 -0.01680 -0.01076 -0.00350 0.03594 0.01798 0.00974 -0.02892 0.01437 0.00236 0.00112 0.01596 -0.01468 -0.00113 0.01824 -0.00355 -0.00321 0.01544 0.02455 -0.00101 0.00255 -0.00135 -0.01995 -0.00638 -0.00986 -0.01541 -0.00629 0.00169 -0.01291 -0.00555 0.00221 0.08372 -0.01524 0.04307 -0.00063 0.01594 -0.02261 -0.05944 -0.02316 0.00888 0.00865 -0.02837 -0.01250 -0.00745 0.07817 0.02853 0.01541 -0.04203 0.02431 0.00327 0.00450 0.02535 -0.02906 0.00301 0.03918 -0.00378 -0.00551 0.02212 0.03523 0.00012 -0.00021 -0.00227 -0.03402 -0.01022 -0.02976 -0.00263 -0.01121 -0.00490 -0.01552 -0.00424 0.00808 0.64581 -0.22722 0.36298 0.05805 0.01662 -0.01883 -0.05715 -0.01890 0.01942 0.00624 0.05301 -0.06455 0.05725 -0.00952 0.00637 0.01640 -0.04180 0.01696 -0.00317 0.00893 -0.09756 0.03607 -0.14474 -0.05107 -0.01021 -0.00154 0.01721 0.03579 -0.01281 0.02802 0.04074 -0.01363 -0.03170 0.05788 -0.06695 0.03185 -0.06646 0.02514 -0.04372 0.04758 7.02963 -1.50956 6.39297 0.42689 -0.01759 0.00966 -0.00954 0.01007 -0.01082 -0.00647 -0.04329 -0.49973 0.49200 1.41199 0.01131 -0.00402 0.01526 -0.00917 0.01407 0.03127 -0.52432 -0.73360 -0.59262 1.05426 0.01915 -0.00279 0.00921 0.01279 0.01488 0.13126 -0.14237 -0.65279 0.22271 0.06168 0.00544 -0.00084 -0.00790 -0.00193 0.00193 -0.00043 -0.00180 -0.00065 0.00212 -0.00295 0.00033 -0.00019 -0.00103 -0.00128 0.00188 -0.00378 0.00138 -0.00104 -0.00099 -0.00272 -0.00409 0.00131 0.00560 0.00901 -0.00262 0.00348 0.00117 0.00242 -0.00017 0.00112 -0.00560 0.00399 0.01858 0.00424 -0.00647 0.01017 -0.00383 -0.00152 0.00178 0.00804 0.00345 0.00011 -0.00976 -0.00029 0.00408 -0.00778 -0.00415 0.00015 0.00251 -0.00393 0.01760 -0.00126 -0.04055 -0.02479 0.00984 -0.01056 -0.00109 0.00255 0.00294 0.00507 0.02725 -0.00123 -0.06850 -0.04140 0.01242 -0.02493 0.01083 0.01150 0.01493 -0.00863 0.04062 -0.01244 -0.03119 -0.02061 0.02931 0.00860 -0.40440 -0.00335 -0.25670 0.13455 0.02528 -0.00712 0.00086 0.00387 0.01721 -0.00023 -1.57083 0.03803 -1.48060 -2.42500 0.00076 -0.00103 -0.00124 -0.00004 -0.00001 0.00110 -0.00394 0.00027 0.00050 0.00139 -0.00097 0.00096 -0.00070 0.00183 -0.00051 -0.00181 -0.00177 -0.00210 -0.00366 -0.00203 -0.00056 0.00070 -0.00354 -0.00149 -0.00087 -0.00033 0.00647 0.00115 0.00265 0.00597 -0.01985 0.01326 0.05647 0.01451 -0.01461 0.01421 0.00170 0.00264 0.00040 -0.00281 -0.03668 0.02379 0.09638 0.02350 -0.02495 0.03894 0.00891 0.01614 0.01510 -0.00222 -0.01487 0.01084 0.06848 0.01634 -0.02440 0.04614 -0.43953 -0.15315 -0.25196 0.05256 -0.01420 0.00888 0.01880 0.01399 -0.01188 0.11172 -1.97099 -0.32661 -1.23435 3.65854 -0.00178 0.00084 0.00365 0.00035 -0.00066 -0.00060 0.00839 0.00147 0.00462 -0.01064 0.00130 0.00049 -0.00042 0.00138 -0.00015 0.00177 0.00504 0.00034 -0.00218 0.00048 0.00052 -0.00051 0.00050 0.00149 0.00051 0.00053 -0.00037 0.00074 0.00004 0.00062 0.00800 -0.00265 -0.02101 0.01995 0.00435 -0.00457 -0.00039 -0.00708 -0.00081 0.00019 0.01333 -0.00375 -0.03292 0.03226 0.01093 -0.01432 -0.01157 -0.02421 0.02334 0.00548 0.01772 -0.00569 -0.01547 0.01908 0.01394 -0.06691 -0.30589 0.19203 -0.27788 -0.06887 -0.00340 -0.00215 -0.01478 -0.00248 -0.01309 -0.18529 -1.19413 2.63539 -1.43461 -2.37567 0.00002 -0.00055 -0.00191 -0.00198 0.00074 -0.00196 -0.00367 0.00200 -0.00025 0.00121 0.00064 0.00062 -0.00084 -0.00053 -0.00014 -0.00048 -0.00155 0.00527 -0.00260 -0.00244 -0.00096 0.00011 0.00299 -0.00064 -0.00014 0.00022 -0.00464 0.00594 -0.00030 -0.00461 0.02987 0.14059 -0.00273 -0.00255 -0.00176 0.00012 0.00224 -0.00678 -0.01054 -0.00195 0.04840 0.22755 -0.00430 -0.00403 -0.00282 0.00113 0.00058 -0.03159 -0.02362 -0.01377 0.02924 0.13347 -0.00424 0.00149 -0.00128 -0.00179 0.05487 0.04144 0.01650 0.06373 -0.02867 -0.05544 0.00135 -0.00410 0.00317 0.00871 -0.20317 -1.18731 0.55213 -0.53919 -0.00420 -0.00510 -0.00244 0.00085 0.00341 0.01446 -0.00020 0.00034 0.00136 -0.00231 0.00221 -0.00135 0.00008 -0.00331 0.00185 0.00771 0.00010 0.00162 0.00121 -0.00115 -0.00311 -0.01406 0.00111 0.00048 -0.00146 -0.00668 -0.00028 0.00223 0.00457 0.00172 -0.08272 -0.12136 -0.00800 0.02748 0.00047 -0.00011 0.00154 0.00108 -0.00818 0.00058 -0.13377 -0.19813 -0.01212 0.04309 0.00080 0.00019 0.00249 0.02284 -0.04760 -0.00439 -0.06907 -0.09000 -0.01398 0.04006 -0.00239 0.00205 -0.05931 0.00884 0.22911 0.07427 0.00061 0.01671 -0.00179 -0.00707 -0.01108 -0.01452 0.83021 0.57289 -2.62728 0.50990 0.00151 0.00714 -0.00220 -0.00113 0.00340 0.01494 -0.00007 -0.00006 0.00155 -0.00123 -0.00879 -0.01240 -0.00120 0.00002 0.00184 0.00796 0.00050 0.00048 -0.00473 -0.00070 -0.00341 -0.00014 0.00085 0.00024 -0.00167 -0.00693 0.00045 -0.00012 -0.00197 0.00096 0.00357 0.00596 -0.00599 0.02023 0.00213 0.00006 0.00036 0.00578 -0.00077 0.00122 0.00584 0.00948 -0.00981 0.03304 0.00355 0.00007 0.00059 0.00985 -0.00099 0.00210 0.06781 -0.04775 0.00182 -0.02828 -0.08892 0.01953 0.00208 0.00259 0.00179 -0.02369 0.01472 0.02142 -0.02385 0.05163 -0.04891 0.01030 0.00218 -0.00907 0.00115 -0.01415 0.00173 -0.00658 0.01330 -0.01171 0.05067 -0.00862 0.01075 0.00269 0.00080 0.01425 -0.01633 -0.02816 0.03135 -0.10305 -0.01336 0.00128 0.00412 -0.03778 -0.00715 -0.00782 0.10837 -0.07478 0.00464 -0.04458 -0.14618 0.03271 0.00245 0.00841 0.00554 -0.03824 0.02575 0.03115 -0.03559 0.08080 -0.08004 0.01785 -0.00066 -0.02463 -0.00720 -0.01906 -0.00015 -0.00816 0.02068 -0.02128 0.08250 -0.01610 0.02335 0.01673 -0.00197 0.02925 0.01765 -0.06449 0.05609 -0.16146 0.03229 -0.02789 -0.12183 0.02602 0.12083 -0.02921 0.06276 -0.05289 -0.01172 -0.05016 -0.15182 0.05196 -0.02824 -0.02615 -0.13634 -0.09084 0.01462 0.01228 -0.02605 0.00557 -0.07652 0.00371 0.00027 -0.00193 0.13106 -0.09456 -0.04771 -0.00721 0.05827 -0.09869 0.05588 0.00836 -0.11462 -0.08970 -0.19362 -0.05039 0.04713 -0.14140 0.10631 -0.16859 0.06148 0.07316 0.18605 -3.41751 -3.63280 -1.66477 -0.04797 -0.02303 -0.00310 -0.05103 -0.02704 0.11999 -0.75108 -1.38321 -0.82343 -1.39507 -0.01470 0.01192 0.00128 -0.04072 -0.04066 -0.01844 0.43340 -0.34019 0.60034 -0.26061 -0.10290 -0.03352 0.04721 -0.14302 -0.02258 0.01064 -1.22169 -3.63660 -0.92594 -2.46509 0.00639 0.00019 0.00247 -0.01357 0.01057 -0.00104 0.00140 0.00167 0.00142 -0.00064 -0.01896 0.00732 0.01354 -0.01999 -0.01403 0.00575 0.00452 0.00404 0.00136 -0.00141 -0.01351 0.00788 -0.02213 0.02030 -0.01789 -0.00602 0.00120 0.00532 -0.00632 -0.00075 -0.00906 0.00349 -0.02244 -0.02411 -0.01524 -0.01557 -0.00092 -0.00132 0.00372 -0.00104 -0.00949 0.00680 0.01871 0.00706 -0.00331 0.01336 -0.00237 -0.00119 0.00217 0.00177 -0.01778 0.00586 -0.00637 0.00285 -0.01366 0.00045 -0.01470 -0.01447 0.00548 -0.00634 -0.02900 0.00954 -0.01030 0.00438 -0.02234 0.00076 -0.02390 -0.02359 0.00873 -0.01045 0.08436 -0.02694 0.02638 0.00147 0.08105 -0.00698 -0.01981 -0.01834 0.00058 0.02178 0.13213 -0.05829 0.02621 0.02663 0.08897 -0.00575 0.00260 -0.00899 0.01587 0.00838 -0.08055 0.03907 -0.01194 -0.02842 -0.05965 0.00575 -0.00620 -0.01098 0.00836 -0.02278 0.08697 -0.02816 0.03001 -0.01120 0.06694 -0.00246 0.07090 0.07270 -0.01868 0.03175 0.12823 -0.04149 0.03740 0.00434 0.11949 -0.01146 -0.03246 -0.03284 0.00600 0.03577 0.19848 -0.08710 0.03816 0.04254 0.13223 -0.00907 0.00105 -0.01675 0.02839 0.01294 -0.11922 0.05860 -0.01964 -0.03611 -0.08798 0.00840 -0.01058 -0.01711 0.01828 -0.03867 0.09299 -0.03961 0.06222 -0.06044 0.09508 0.00643 0.18784 0.17256 -0.21343 0.07058 0.12486 -0.04477 0.04788 0.00169 0.13420 -0.00817 -0.03956 -0.01148 -0.03822 0.03126 0.20371 -0.08588 0.04103 0.05350 0.16431 -0.01154 0.02520 0.00336 0.01552 0.01198 -0.12145 0.05515 -0.01429 -0.04904 -0.10233 0.02043 0.00411 -0.01326 -0.08369 -0.03702 -0.22023 0.02585 0.02819 -0.15176 -0.11364 0.13597 -0.87716 -0.81400 0.19523 -1.44171 0.00474 0.00063 0.00048 -0.00991 0.04180 -0.06874 -0.30603 -0.42218 0.14611 0.06162 0.06417 -0.02442 0.02903 0.02668 0.08017 0.03191 -0.17689 -0.21697 0.12636 0.24961 -0.06575 0.02261 -0.00157 -0.02708 -0.05966 0.07203 -0.58683 -0.60716 0.52946 -0.30598 -0.00241 0.00261 -0.00011 0.00220 0.00622 -0.00176 0.00156 0.00003 -0.00113 0.00180 0.00729 -0.00317 0.00059 0.00161 -0.00169 0.00158 0.00025 -0.00025 -0.00214 -0.00088 0.00758 -0.00211 -0.00000 0.00322 0.00101 0.00044 0.00036 -0.00209 0.00131 -0.00045 0.00548 -0.00311 -0.00074 0.00087 -0.00399 0.00059 0.00031 -0.00064 -0.00061 -0.00139 -0.00586 0.00319 -0.00083 0.00019 -0.00364 0.00115 0.00044 0.00094 0.00110 -0.00089 -0.02765 0.01476 -0.00612 0.00015 -0.01259 0.00055 -0.00420 -0.00484 -0.00124 -0.00047 -0.02531 0.01684 -0.01182 0.01805 -0.00958 -0.00126 0.00369 0.01803 0.00792 -0.03247 0.02600 0.00302 0.00742 0.02330 0.02778 0.02598 -0.18022 -0.41138 0.07853 0.15618 -0.02085 0.00281 0.00957 -0.02029 -0.01179 0.00490 -0.76697 -1.63066 1.06056 -1.41900 0.00859 -0.00298 0.00080 0.00154 0.00836 -0.00243 -0.00147 -0.00126 0.00120 0.00228 0.00729 -0.00285 0.00143 0.00121 0.00632 -0.00082 0.00574 0.00784 -0.00619 0.00495 -0.01025 0.00515 -0.00240 0.00006 -0.00744 0.00124 0.00318 0.00735 -0.00301 0.00071 -0.00714 -0.00437 -0.00870 0.00355 -0.03432 0.00453 -0.00301 -0.00272 0.00142 -0.00944 -0.00075 -0.01271 -0.01252 0.00960 -0.05601 0.01286 -0.01383 0.00404 0.02180 -0.00441 0.02298 -0.00769 -0.01793 0.00747 -0.01331 -0.05970 -0.21771 -0.20749 -0.13842 0.02992 -0.01271 0.00059 -0.00974 -0.00481 0.00339 0.02760 -0.91173 -1.53966 -0.12636 0.18549 0.00495 -0.00252 -0.00011 0.00170 0.00290 -0.00108 0.00922 0.01036 0.00129 -0.00154 0.01304 -0.00544 0.00332 0.00146 0.01181 -0.00176 -0.00428 -0.00426 -0.00008 0.00170 -0.00848 0.00401 -0.00254 -0.00293 -0.00509 -0.00177 -0.00155 0.00040 0.00301 0.00112 1 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 2 H 1S 2S 3S 4S 5PX 5PY 5PZ 3 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 4 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 5 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 6 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 7 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 8 H 1S 2S 3S 4S 5PX 5PY 5PZ 9 H 1S 2S 3S 4S 5PX 5PY 5PZ 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 H 1S 2S 3S 4S 5PX 5PY 5PZ 12 H 1S 2S 3S 4S 5PX 5PY 5PZ 13 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 14 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 15 H 1S 2S 3S 4S 5PX 5PY 5PZ 16 H 1S 2S 3S 4S 5PX 5PY 5PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 H 1S|2S|3S|4S|5PX|5PY|5PZ|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10449 0.88456 0.18685 0.23317 0.21233 0.76508 0.45582 0.52137 0.48493 0.44607 0.27503 0.21123 0.18001 -0.08392 0.03248 0.04483 0.03376 0.01556 0.01346 0.02437 0.01522 0.00978 0.26989 0.48389 0.03107 -0.06672 0.00570 0.00709 0.01259 1.10446 0.88475 0.20150 0.22602 0.20307 0.75113 0.49595 0.52189 0.49203 0.47635 0.32243 0.20943 0.15731 0.16485 -0.03056 -0.03979 -0.06468 0.02274 0.01784 0.01817 0.00909 0.01109 1.09527 0.89608 0.28262 0.25605 0.26300 0.84960 0.64048 0.59201 0.60286 0.62009 0.47920 0.34394 0.35485 -0.19125 -0.04729 -0.02652 -0.05413 0.00748 0.00633 0.01168 0.00662 0.00638 1.09561 0.89562 0.23664 0.28205 0.24861 0.88234 0.54447 0.62080 0.57233 0.80553 0.38244 0.37749 0.33159 -0.05069 -0.03301 -0.00427 -0.03038 0.00882 0.00387 0.00818 0.00712 0.00858 1.13273 0.85407 0.09175 0.18125 0.18744 0.66985 0.19909 0.36346 0.37823 0.45363 0.08016 0.17412 0.18128 0.06367 -0.00156 0.02155 0.00707 0.01327 0.00777 0.01368 0.01117 0.00917 1.10433 0.88497 0.21845 0.18813 0.23249 0.73566 0.52362 0.46788 0.54833 0.49912 0.30037 0.18048 0.35259 0.14133 0.00518 0.00452 -0.00003 0.01172 0.00398 0.01265 0.01831 0.01409 0.27070 0.47010 0.03839 -0.00699 0.00483 0.00513 0.01179 0.27160 0.47827 0.02746 -0.01523 0.01313 0.00327 0.00510 0.27105 0.47913 0.04430 0.00899 0.00531 0.00727 0.00962 0.26260 0.55986 0.21069 -0.03468 0.00183 0.00294 0.00880 0.26249 0.56197 0.18921 0.03875 0.00211 0.00859 0.00327 1.10450 0.88488 0.20503 0.21623 0.20617 0.76669 0.49265 0.49186 0.48945 0.27835 0.21338 0.11823 0.06292 0.06770 0.01541 0.05406 0.15476 0.03159 0.02920 0.04753 0.02797 0.01990 1.09526 0.89601 0.26416 0.28761 0.25320 0.84280 0.60377 0.64427 0.58441 0.69068 0.41314 0.50492 0.36267 -0.10790 -0.00662 0.05816 0.02592 0.00678 0.00341 0.00553 0.00646 0.00123 0.26812 0.40262 -0.01439 -0.01609 0.00950 0.01858 0.01402 0.26923 0.41199 0.00915 -0.00711 0.02031 0.01380 0.00919 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C H C N N B C H H H H H C N H H -0.066491 0.256487 -0.155068 0.004655 -0.193725 -0.092837 -0.448183 0.206061 0.216416 0.174332 -0.012048 -0.066384 0.021541 -0.435832 0.317645 0.273429 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 25 26 27 28 29 30 31 32 33 34 O O O O O V V V V V -0.413360 -0.404680 -0.360898 -0.359762 -0.295118 0.015815 0.034594 0.050713 0.061200 0.067597 1.354503 0.967730 1.593235 1.841898 1.442330 0.885979 0.168649 0.148241 0.140522 0.201906 3.449004405599D+02 -4.3083 5.1138 -0.6878 6.7221 -67.2894 -36.9511 -47.0352 7.4774 1.7126 2.6698 -16.8642 13.4741 3.3900 7.4774 1.7126 2.6698 -431.8509 -124.1596 -10.1643 -109.0723 -38.6250 -0.1025 -130.5344 -55.0032 9.3741 13.1299 -2378.8561 -778.1068 -496.8515 -215.0541 -165.1848 -201.4639 85.8548 -144.6130 93.0824 -505.8122 -492.3402 -238.2699 57.8355 -15.7971 -87.1604 0 -346.3193774 3.876E-9 1.304E-5 -12.5380824,10.0176665,2.5204159,5.5592349,1.2732683,1.9849676 C01 [X(C4H8B1N3)] -1.6950275 2.0119429 -0.2706176 0.000004605 -0.000007864 0.000038725 -0.000005697 -0.000007106 0.000000563 0.000012065 -0.000001537 -0.000021191 -0.000024717 -0.000024760 -0.000037882 0.000008203 -0.000003503 0.000008809 0.000011232 -0.000002650 0.000010352 -0.000003868 0.000006477 0.000004877 -0.000011035 0.000008746 0.000009406 0.000004580 -0.000006207 0.000006505 -0.000014335 -0.000001648 0.000004434 -0.000003897 0.000003842 -0.000001188 0.000006194 0.000005278 -0.000007819 -0.000005838 0.000037723 0.000005384 0.000005086 -0.000007681 -0.000005935 0.000011414 0.000007639 -0.000008457 0.000006010 -0.000006750 -0.000006585 100.8739 AuxInfo=1/0/N:7,1,3,13,6,14,5,4/CRV:2.3,3.3,4.3,7.2/rA:16nC3HC3NN2BCHHHHHC3NHH/rB:s1;s1;s1;s3;s3;s4;s7;s7;s7;s6;s6;s4s5;s13;s14;s14;/rC:2.7034,1.6117,1.064;2.8213,2.1813,1.9728;3.1854,.3683,.7059;1.9804,2.0852,.0112;2.7298,.0758,-.5883;4.053,-.524,1.5694;1.3023,3.3618,-.0985;1.5501,3.828,-1.0535;.2189,3.2377,-.0254;1.6371,4.0096,.7099;4.3563,-.1484,2.6668;4.4366,-1.586,1.1775;2.0294,1.1069,-.9564;1.4476,1.3116,-2.1962;1.5165,.4837,-2.7709;.4977,1.6566,-2.1703; Gaussian 16 GINC-IRENE3741 ZOUBRITL NH2_H ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.8739 AuxInfo=1/0/N:7,1,3,13,6,14,5,4/CRV:2.3,3.3,4.3,7.2/rA:16nC3HC3NN2BCHHHHHC3NHH/rB:s1;s1;s1;s3;s3;s4;s7;s7;s7;s6;s6;s4s5;s13;s14;s14;/rC:2.7034,1.6117,1.064;2.8213,2.1813,1.9728;3.1854,.3683,.7059;1.9804,2.0852,.0112;2.7298,.0758,-.5883;4.053,-.524,1.5694;1.3023,3.3618,-.0985;1.5501,3.828,-1.0535;.2189,3.2377,-.0254;1.6371,4.0096,.7099;4.3563,-.1484,2.6668;4.4366,-1.586,1.1775;2.0294,1.1069,-.9564;1.4476,1.3116,-2.1962;1.5165,.4837,-2.7709;.4977,1.6566,-2.1703; NH2_H Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 3 3 4 4 5 6 6 7 7 7 13 14 14 2 3 4 5 6 7 13 13 11 12 8 9 10 14 15 16 1.0791 1.3807 1.3621 1.4028 1.5148 1.4497 1.3769 1.2997 1.1989 1.1952 1.0912 1.0929 1.0886 1.3848 1.0102 1.0109 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 2 2 3 1 1 5 1 1 7 3 3 3 11 4 4 4 8 8 9 4 4 5 13 13 15 1 1 1 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 13 13 13 14 14 14 3 4 4 5 6 6 7 13 13 13 11 12 12 8 9 10 9 10 10 5 14 14 15 16 16 130.9659 121.7029 107.3312 108.281 125.6322 126.0865 127.7969 106.0964 126.1028 105.7165 118.822 121.3542 119.8237 109.6492 111.0155 108.9104 109.3925 109.0131 108.8265 112.5699 120.6072 126.6809 111.0665 114.9798 111.0035 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 2 2 4 4 2 2 3 3 1 6 1 1 5 5 1 1 1 13 13 13 1 1 7 7 3 3 4 4 5 5 1 1 1 1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 13 13 13 13 3 3 3 3 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 13 13 13 13 13 13 14 14 14 14 5 6 5 6 7 13 7 13 13 13 11 12 11 12 8 9 10 8 9 10 5 14 5 14 4 14 15 16 15 16 179.3334 -0.4639 -0.7133 179.4893 1.3346 -179.3627 -178.624 0.6788 0.4561 -179.7477 0.5205 -179.4509 -179.2414 0.7872 132.0416 -106.9702 12.8336 -47.1292 73.8589 -166.3373 -0.4158 -176.3653 178.9023 2.9528 -0.0253 175.6271 -176.3696 -49.271 8.2955 135.3941 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00089 0.00360 0.00559 0.00726 0.01241 0.01557 0.02388 0.02609 0.04126 0.04855 0.05460 0.06066 0.06164 0.08153 0.08575 0.10457 0.12698 0.13275 0.13374 0.14238 0.15620 0.17942 0.19046 0.20477 0.23401 0.23756 0.24015 0.25630 0.30584 0.33633 0.34034 0.34801 0.35327 0.37556 0.37975 0.39083 0.44642 0.45563 0.46919 0.47596 0.48261 0.60379 Angle between quadratic step and forces= 79.77 degrees. 1 2 0.00066368 0.00000042 0.00000040 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 2.03914 2.60920 2.57400 2.65100 2.86256 2.73948 2.60194 2.45608 2.26560 2.25860 2.06211 2.06536 2.05718 2.61682 1.90897 1.91028 2.28579 2.12412 1.87328 1.88986 2.19270 2.20062 2.23048 1.85173 2.20091 1.84510 2.07384 2.11803 2.09132 1.91374 1.93759 1.90084 1.90926 1.90264 1.89938 1.96472 2.10499 2.21100 1.93848 2.00678 1.93738 3.12996 -0.00810 -0.01245 3.13268 0.02329 -3.13047 -3.11758 0.01185 0.00796 -3.13719 0.00908 -3.13201 -3.12835 0.01374 2.30456 -1.86698 0.22399 -0.82256 1.28908 -2.90313 -0.00726 -3.07815 3.12243 0.05154 -0.00044 3.06527 -3.07823 -0.85994 0.14478 2.36307 -0.00000 -0.00000 0.00003 -0.00001 0.00000 0.00002 -0.00000 0.00002 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00002 -0.00000 0.00003 0.00001 -0.00001 -0.00000 0.00001 0.00002 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00003 -0.00002 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00008 -0.00005 0.00004 0.00004 -0.00006 0.00005 -0.00001 -0.00000 -0.00001 -0.00003 0.00000 0.00003 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00009 0.00009 -0.00016 0.00001 0.00015 0.00003 -0.00008 -0.00001 0.00009 0.00002 -0.00000 0.00001 0.00000 -0.00004 0.00001 -0.00002 0.00010 -0.00008 -0.00006 -0.00003 -0.00006 0.00003 0.00023 -0.00008 0.00012 0.00017 -0.00004 0.00027 0.00006 0.00007 -0.00013 -0.00010 -0.00014 0.00013 0.00009 0.00134 0.00136 0.00138 0.00159 0.00161 0.00163 -0.00001 -0.00002 -0.00022 -0.00023 -0.00004 -0.00002 -0.00082 -0.00099 -0.00084 -0.00101 -0.00001 0.00000 0.00008 -0.00005 0.00004 0.00004 -0.00006 0.00005 -0.00001 -0.00000 -0.00001 -0.00003 0.00000 0.00003 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00009 0.00009 -0.00016 0.00001 0.00015 0.00003 -0.00008 -0.00001 0.00009 0.00002 -0.00000 0.00001 0.00000 -0.00004 0.00001 -0.00002 0.00010 -0.00008 -0.00006 -0.00003 -0.00006 0.00003 0.00023 -0.00008 0.00012 0.00017 -0.00004 0.00027 0.00006 0.00007 -0.00013 -0.00010 -0.00014 0.00013 0.00009 0.00134 0.00136 0.00138 0.00159 0.00161 0.00163 -0.00001 -0.00002 -0.00022 -0.00023 -0.00004 -0.00002 -0.00082 -0.00099 -0.00084 -0.00101 2.03913 2.60920 2.57407 2.65095 2.86260 2.73952 2.60188 2.45613 2.26559 2.25860 2.06210 2.06533 2.05719 2.61685 1.90898 1.91028 2.28580 2.12412 1.87326 1.88986 2.19261 2.20071 2.23032 1.85174 2.20106 1.84513 2.07376 2.11802 2.09141 1.91376 1.93758 1.90086 1.90926 1.90259 1.89939 1.96470 2.10509 2.21092 1.93841 2.00675 1.93731 3.12999 -0.00787 -0.01253 3.13280 0.02346 -3.13051 -3.11731 0.01190 0.00803 -3.13732 0.00898 -3.13215 -3.12822 0.01383 2.30591 -1.86562 0.22537 -0.82097 1.29069 -2.90150 -0.00727 -3.07818 3.12221 0.05131 -0.00048 3.06525 -3.07905 -0.86094 0.14395 2.36207 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000009 0.003048 0.000664 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.743725e-08 0.000000 1.079068 0.000000 1.380730 2.241516 0.000000 1.362101 2.136471 2.209577 0.000000 2.256005 3.316733 1.402849 2.226821 0.000000 2.576435 2.999724 1.514803 3.678533 2.601141 0.000000 2.525306 2.826882 3.626808 1.449668 3.616028 5.044542 0.000000 3.275038 3.672382 4.211776 2.087143 3.960773 5.664292 1.091221 0.000000 3.162832 3.446977 4.191452 2.105342 4.076695 5.603061 1.092944 1.782497 0.000000 2.648144 2.518039 3.956813 2.075940 4.284220 5.208598 1.088615 1.774784 1.774122 0.000000 2.898077 2.874881 2.341592 4.205465 3.645671 1.198904 5.412448 6.125921 5.985944 5.339744 0.000000 3.638932 4.175386 2.367960 4.568437 2.965177 1.195202 5.994342 6.528446 6.519499 6.274309 2.071514 0.000000 2.188857 3.219020 2.155222 1.376887 1.299701 3.624120 2.519845 2.764780 2.947112 3.369959 4.485256 4.195149 0.000000 3.506561 4.474881 3.511706 2.398945 2.399378 4.933305 2.936837 2.765638 3.151511 3.969952 5.851580 5.358364 1.384763 0.000000 4.169797 5.204545 3.858306 3.243441 2.530294 5.127098 3.933367 3.759709 4.099534 4.956056 6.167015 5.329156 1.985871 1.010183 0.000000 3.915004 4.779084 4.141923 2.672189 3.159750 5.601788 2.801319 2.658864 2.679201 3.889697 6.445426 6.102162 2.030205 1.010878 1.665644 0.000000 3.9686938 1.8145842 1.2576834 1 -346.319377443 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=805254505. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 1.15D-14 1.96D-09 XBig12= 3.89D+01 2.71D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 1.15D-14 1.96D-09 XBig12= 5.23D+00 3.39D-01. 48 vectors produced by pass 2 Test12= 1.15D-14 1.96D-09 XBig12= 1.19D-01 5.93D-02. 48 vectors produced by pass 3 Test12= 1.15D-14 1.96D-09 XBig12= 1.55D-03 6.84D-03. 48 vectors produced by pass 4 Test12= 1.15D-14 1.96D-09 XBig12= 1.65D-05 4.27D-04. 48 vectors produced by pass 5 Test12= 1.15D-14 1.96D-09 XBig12= 1.22D-07 3.61D-05. 45 vectors produced by pass 6 Test12= 1.15D-14 1.96D-09 XBig12= 7.52D-10 2.82D-06. 14 vectors produced by pass 7 Test12= 1.15D-14 1.96D-09 XBig12= 4.34D-12 2.11D-07. 3 vectors produced by pass 8 Test12= 1.15D-14 1.96D-09 XBig12= 2.60D-14 1.67D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 350 with 51 vectors. Isotropic polarizability for W= 0.000000 98.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 25 26 27 28 29 30 31 32 33 34 O O O O O V V V V V -0.413360 -0.404680 -0.360898 -0.359762 -0.295118 0.015815 0.034594 0.050713 0.061200 0.067597 1.354503 0.967729 1.593235 1.841898 1.442330 0.885979 0.168649 0.148241 0.140522 0.201906 3.449004407227D+02 PT12316.100S 2021-03-12T13:29:01.000 -10.32648 -10.28043 -6.83156 -1.14428 -1.02294 -0.99229 -0.85187 -0.81512 -0.71651 -0.67370 -0.63923 -0.60228 -0.58029 -0.56211 -0.55710 -0.52140 -0.50626 -0.50063 -0.43248 -0.41336 -0.40468 -0.36090 -0.35976 -0.29512 0.01581 0.03459 0.05071 0.06120 0.06760 0.07602 0.08015 0.08728 0.08919 0.09924 0.10615 0.11307 0.11962 0.12880 0.13817 0.14165 0.15057 0.15210 0.15844 0.17242 0.17627 0.17897 0.18626 0.18864 0.19202 0.20288 0.21134 0.21725 0.22283 0.22847 0.24149 0.24629 0.25340 0.25476 0.25875 0.26471 0.27106 0.28025 0.29038 0.29922 0.30863 0.31342 0.32116 0.33088 0.33745 0.34303 0.35340 0.36112 0.36402 0.37947 0.38512 0.39164 0.41421 0.43271 0.43875 0.47556 0.51431 0.51544 0.52073 0.53690 0.54731 0.56500 0.60736 0.61592 0.63246 0.65005 0.66427 0.67206 0.69716 0.69978 0.70942 0.71720 0.72719 0.73356 0.73930 0.75951 0.78936 0.80408 0.83508 0.84266 0.86148 0.87800 0.89093 0.89350 0.92573 0.94864 0.95530 0.96875 0.98013 0.99694 1.01426 1.01793 1.04202 1.05217 1.09623 1.11002 1.13189 1.20849 1.21234 1.24728 1.25993 1.28002 1.30193 1.33359 1.34976 1.40947 1.41761 1.47361 1.49464 1.51941 1.53744 1.59706 1.61467 1.63983 1.66106 1.68329 1.68998 1.70149 1.72387 1.73732 1.74544 1.77167 1.79353 1.81331 1.82503 1.85989 1.88970 1.91256 1.92131 1.93220 1.95698 2.03574 2.05611 2.10189 2.12556 2.13439 2.15238 2.17769 2.19930 2.21056 2.21744 2.26203 2.26947 2.32277 2.34731 2.44127 2.49542 2.54071 2.54893 2.57523 2.58297 2.60780 2.61463 2.65586 2.67756 2.69697 2.72744 2.75410 2.78666 2.80055 2.81904 2.83370 2.84631 2.89026 2.89704 2.93014 2.96487 2.99548 3.01717 3.04225 3.07188 3.07919 3.09026 3.14337 3.19349 3.21972 3.38091 3.49453 3.61279 3.66045 3.72492 3.81608 3.86613 3.87898 3.94559 4.03895 4.06357 4.14702 4.18832 4.59993 4.75079 4.86756 5.07801 5.19713 5.38009 14.79713 23.93148 24.00750 24.06265 24.24247 35.62272 35.78439 35.86244 25 26 27 28 29 30 31 32 33 34 O|O|O|O|O|V|V|V|V|V -0.41336 -0.40468 -0.36090 -0.35976 -0.29512 0.01581 0.03459 0.05071 0.06120 0.06760 0.00842 0.00529 0.00564 -0.01740 -0.00034 0.00029 -0.00648 0.00735 0.00698 0.00068 0.01352 0.00820 0.00912 -0.02813 -0.00052 0.00045 -0.01071 0.01179 0.01132 0.00109 -0.08569 0.01729 0.02092 0.03100 0.10504 -0.11027 0.00082 -0.00276 -0.00831 -0.01055 -0.01286 0.03637 0.03906 -0.06736 0.05439 -0.05737 0.00694 -0.01609 -0.00308 -0.00749 0.02544 -0.01801 -0.00737 -0.02078 -0.05036 0.05146 0.01153 -0.01904 -0.02028 0.00645 -0.03841 -0.02129 -0.02746 0.08524 0.00097 -0.00111 0.03611 -0.03363 -0.03175 -0.00330 -0.13391 0.02958 0.03660 0.04436 0.16933 -0.17470 0.00422 -0.00564 -0.00921 -0.01663 -0.02713 0.05290 0.05893 -0.09520 0.08746 -0.09012 0.00447 -0.01536 -0.00402 -0.01554 0.04157 -0.03146 -0.01327 -0.03133 -0.08027 0.08040 0.01493 -0.02389 -0.02006 0.01023 -0.06496 -0.05399 -0.04579 0.15541 0.00394 0.01384 0.02035 -0.09633 -0.36039 -0.08527 -0.10633 0.03249 0.01968 0.04646 0.17425 -0.27704 -0.02196 0.00580 0.02527 -0.02429 -0.01916 0.04510 0.04883 -0.10601 0.09866 -0.15129 0.11489 -0.13495 0.00157 0.01683 0.04107 -0.00469 -0.00884 -0.02753 -0.08710 0.12157 0.09078 -0.11860 0.04791 0.10159 0.51120 0.23602 0.04608 0.16776 0.32674 -0.06375 -3.46573 11.49883 -4.25222 -2.31282 -0.00354 0.02890 0.00553 0.01552 0.05111 -0.15673 -0.05947 0.64327 0.52622 -1.23427 -0.07763 -0.05302 0.00382 -0.03636 -0.02734 -0.10209 1.70466 -4.52584 -1.99590 0.87877 -0.07587 -0.00438 -0.02308 -0.01717 -0.09296 0.02703 1.63464 -3.67168 -1.15014 0.02043 -0.00837 0.00586 0.00755 0.00177 -0.00225 0.00096 0.00278 0.00336 0.00113 0.00416 0.01127 -0.00131 -0.00352 -0.00131 -0.00118 -0.00144 0.00336 0.00164 -0.00293 -0.00590 -0.00557 -0.00014 -0.01145 -0.00630 0.00502 0.00098 -0.00084 0.00156 0.00273 -0.00007 0.00392 -0.00042 -0.01999 -0.00417 0.01224 0.00319 0.00012 0.00006 0.00114 0.00381 -0.00034 -0.00027 0.00791 0.00485 -0.00864 -0.00253 -0.00102 0.00179 0.00339 -0.00336 -0.00909 0.00146 0.00867 -0.02693 -0.00257 0.00068 0.00714 -0.00223 -0.00160 -0.00049 -0.01318 0.00164 0.01591 -0.04703 -0.00575 0.00175 0.00956 -0.02968 -0.03221 -0.01887 -0.00761 -0.00019 0.00533 -0.01930 0.00195 0.00565 -0.23812 0.62205 0.33902 -0.01173 0.01141 -0.00298 0.01554 -0.00973 0.02509 0.07852 -1.85886 3.66727 3.92644 0.37296 -0.00645 0.00244 0.00198 0.00235 0.00967 -0.01279 0.00059 0.00060 0.00016 -0.00531 -0.00232 0.00193 0.00177 -0.00140 0.00497 -0.00690 -0.00397 0.00542 0.00430 -0.00295 0.00169 -0.00044 -0.00222 0.00243 -0.00427 0.00581 -0.00297 0.00691 0.00683 0.00364 -0.00382 0.00675 -0.00543 0.01805 0.00074 0.00018 0.00238 0.00029 0.00036 0.00127 -0.00623 0.01088 -0.00884 0.02927 0.00119 0.00025 0.00388 0.00028 0.00022 0.00194 -0.00887 0.00578 -0.07430 -0.04499 0.09684 0.02123 0.00316 -0.00256 0.00193 0.03731 -0.06080 0.00358 -0.06619 0.05173 0.05117 0.01031 -0.00449 0.00147 -0.00198 0.01798 0.06171 -0.04056 0.02811 0.05924 -0.03770 -0.00983 0.00574 0.00579 -0.00535 -0.01536 0.01384 -0.02769 0.02448 -0.08161 -0.00375 0.00000 -0.01104 0.00271 0.01176 -0.00198 -0.01931 0.01175 -0.12270 -0.06430 0.15581 0.03058 0.00334 -0.00336 0.00541 0.06656 -0.09273 0.00507 -0.10280 0.07346 0.08211 0.01505 0.00038 0.00383 -0.00312 0.03366 0.09432 -0.06076 0.04263 0.10146 -0.06168 -0.01463 0.01228 0.01159 -0.00558 -0.02514 0.02805 -0.04669 0.05024 -0.17956 -0.00591 -0.01290 0.07713 -0.17321 -0.26622 -0.03011 -0.02170 0.00716 -0.11723 -0.04195 0.14490 0.09015 0.02815 -0.02373 -0.16993 0.03649 -0.05376 0.02573 -0.07269 -0.01713 0.08316 0.02904 -0.00484 -0.01826 0.17336 0.06664 0.08115 -0.02884 0.05906 0.03739 -0.05365 -0.03208 0.06695 -0.04688 -0.18064 -0.04526 -0.39751 -0.20830 -0.05380 -0.11084 -0.30194 -0.07243 6.53134 -9.82977 -2.52224 5.17214 0.07679 0.00368 -0.00369 -0.02178 0.06063 -0.04230 -0.71308 0.75468 -1.64907 -0.19362 -0.15738 -0.09072 -0.04556 -0.01656 -0.07476 -0.04486 0.68813 -3.16321 2.15560 1.51604 -0.00651 -0.10020 0.04087 -0.03059 0.02496 0.10419 -0.50103 -1.72412 -1.13702 -0.94960 0.00548 0.01495 -0.00774 -0.01661 -0.01256 -0.00886 0.00093 -0.00181 -0.00388 0.00188 0.00058 0.00770 0.01879 -0.01672 0.01445 0.00351 0.00183 -0.00172 -0.00544 -0.00484 -0.00269 0.00474 -0.00270 0.02336 0.00222 0.01584 0.00038 0.00000 -0.00156 -0.00024 0.01082 0.00341 0.00582 -0.01304 -0.00405 0.02794 -0.00129 -0.00033 0.00202 0.00075 -0.00322 0.01272 0.00673 0.00260 0.01122 -0.01285 -0.00229 -0.00060 0.00347 -0.00137 -0.00366 -0.00346 0.00312 -0.00964 0.00152 -0.00043 -0.00130 -0.00434 0.00708 0.00045 -0.00598 -0.00559 0.00505 -0.01565 0.00246 -0.00070 -0.00218 -0.00732 0.01186 0.00069 -0.04045 0.03206 0.13549 0.04119 -0.05244 0.06243 0.00450 -0.00001 0.00928 0.02644 -0.03823 -0.00421 0.07994 -0.01468 -0.02412 0.03091 -0.01209 -0.00214 -0.00832 0.01002 0.04440 -0.00939 -0.04710 -0.05827 0.03011 -0.02966 -0.00237 -0.00402 0.00780 -0.01207 0.01814 0.01601 -0.01491 0.04732 -0.00745 0.00213 0.00952 0.02703 -0.04389 -0.00156 -0.06216 0.04842 0.20861 0.06583 -0.08010 0.09600 0.00477 0.00159 0.01407 0.04038 -0.05996 -0.00501 0.12259 -0.02270 -0.03758 0.04720 -0.01400 -0.00248 -0.01118 0.01786 0.06760 -0.01491 -0.07433 -0.08519 0.04632 -0.04486 -0.00365 -0.00358 0.01288 -0.02094 0.02998 0.04095 -0.03752 0.10701 -0.01890 0.00535 0.01109 0.03455 -0.02322 0.00432 -0.06025 0.04728 0.22341 0.06099 -0.09302 0.13137 0.05894 -0.02161 0.07424 0.09013 -0.06165 -0.00239 0.13455 -0.02340 -0.04649 0.07138 -0.14126 0.01140 -0.09527 -0.02010 0.06285 -0.01318 -0.07354 -0.10916 0.05129 -0.07394 -0.01792 -0.03039 0.05610 -0.01155 0.02078 0.03728 -0.06119 0.15954 -0.02861 -0.01678 -0.68788 0.67580 -1.44196 1.13037 -0.00707 0.00931 0.05210 0.01736 -0.05961 0.14075 0.56400 -0.26018 0.57994 0.15722 -0.01708 -0.01009 0.04468 -0.03387 -0.00415 0.05459 -1.31729 0.62500 -0.47995 -0.53847 -0.02628 -0.00064 -0.00594 -0.04926 -0.00719 -0.04238 -0.26698 -0.12783 0.83352 -0.52747 0.00690 0.00068 -0.00212 -0.00053 -0.01043 0.00958 0.00056 -0.00245 -0.00156 -0.00078 -0.00686 0.00432 0.00090 0.00049 0.01122 -0.00963 0.00142 -0.00032 -0.00028 0.00050 -0.00325 0.00220 0.00403 -0.00286 0.00530 -0.00724 0.00131 -0.00395 -0.00134 -0.00238 -0.00534 0.00397 0.00329 0.00314 0.00233 -0.00865 -0.00169 0.00115 -0.00055 -0.00444 -0.00016 0.00280 -0.00198 -0.00017 0.00560 -0.00098 -0.00256 -0.00119 -0.00176 0.00431 -0.00693 -0.01327 0.01226 -0.04021 -0.00265 -0.00004 -0.00568 -0.00347 0.00851 -0.00122 -0.01113 -0.02139 0.01987 -0.06515 -0.00427 -0.00008 -0.00906 -0.00581 0.01398 -0.00200 -0.00762 0.03135 -0.14350 -0.00263 -0.08610 -0.04874 0.00021 -0.00229 -0.00445 0.01096 0.00119 -0.04601 -0.00725 -0.19714 -0.04047 -0.02630 -0.00476 -0.00535 0.00743 0.00018 -0.03252 0.03498 0.09389 -0.10026 0.03017 0.02332 -0.00361 -0.01230 0.00119 -0.00760 0.03250 0.06133 -0.05527 0.18249 0.01291 0.00019 0.02233 0.02066 -0.04366 0.00526 -0.00898 0.04333 -0.21936 -0.00753 -0.12979 -0.07173 -0.00077 -0.00370 -0.00398 0.01455 -0.00024 -0.06626 -0.01632 -0.28944 -0.06237 -0.03846 -0.00451 -0.00864 0.00970 0.00139 -0.05004 0.04972 0.14230 -0.14652 0.04608 0.03440 -0.00759 -0.01945 0.00291 -0.01206 0.03912 0.10983 -0.10405 0.31863 0.01273 -0.00207 0.14355 0.00715 -0.07679 0.01476 -0.00346 0.03085 -0.19206 -0.02138 -0.12655 -0.09988 -0.00005 0.00204 -0.02611 0.03947 -0.00282 -0.04352 -0.02707 -0.22911 -0.06530 -0.05449 0.00705 -0.01052 0.01720 0.00112 -0.02594 0.03944 0.12857 -0.12636 0.05342 0.04678 0.02668 -0.00843 -0.01503 -0.00541 0.10633 0.05274 -0.04467 0.20194 0.07888 -0.04092 -0.55773 0.74196 0.75939 -0.31848 -0.01382 0.00248 -0.01591 -0.00733 -0.03614 -0.04477 -0.08797 -0.24093 0.20926 -0.02676 0.04160 0.00719 0.00377 -0.00489 0.01215 -0.04872 -0.04665 0.48487 -0.15020 -0.10916 0.00223 0.01992 0.00521 -0.01114 0.01473 0.03742 -0.32192 0.01078 0.20264 -0.02745 0.00042 0.00309 0.00687 0.00503 -0.00578 0.00011 -0.00058 0.00024 -0.00042 -0.00424 -0.00342 0.00146 -0.01045 -0.00383 0.00140 -0.00089 0.00011 -0.00015 -0.00090 0.00348 -0.00877 0.00317 0.00257 -0.00996 0.00797 0.00152 0.00017 -0.00035 0.00104 0.00235 -0.00387 0.00534 0.00307 0.01147 0.01391 0.00354 -0.00069 0.00059 0.00003 0.00329 -0.00125 0.00447 -0.01339 0.00490 -0.00648 -0.00271 -0.00143 -0.00003 0.00103 0.00069 -0.00049 0.00337 -0.00339 0.00896 -0.00051 -0.00006 -0.00326 0.00329 0.01252 0.00155 -0.00066 0.00505 -0.00511 0.01354 -0.00080 -0.00010 -0.00551 0.00542 0.02137 0.00225 -0.05203 0.01405 -0.03716 0.01626 0.04345 0.13973 -0.00031 -0.00320 -0.00867 0.00150 0.07990 0.10479 -0.00184 -0.04127 0.02457 0.07425 0.00107 -0.00251 0.00740 -0.00034 0.02432 0.13409 0.00287 0.02050 -0.02246 -0.06425 0.00136 -0.01046 -0.01354 -0.00333 0.00250 -0.01492 0.01500 -0.04093 0.00211 0.00031 0.02308 -0.02294 -0.10920 -0.00576 -0.07022 0.01987 -0.05621 0.01974 0.06840 0.22841 0.00136 -0.00984 -0.03155 -0.00837 0.09807 0.13251 -0.00685 -0.05486 0.03787 0.12029 0.00053 -0.00620 0.02243 -0.00602 0.03197 0.16857 0.00664 0.03153 -0.03486 -0.10372 0.00769 -0.02904 -0.04394 -0.00745 -0.02863 0.00817 0.00251 -0.02293 0.00275 -0.01987 -0.13302 0.12454 0.82603 0.02115 -0.03780 -0.00003 -0.02325 0.00981 0.05220 0.31746 0.05120 -0.05665 -0.21664 -0.03132 0.06370 0.11020 -0.00215 -0.02709 0.02991 0.16516 -0.08636 0.15861 0.26184 0.04487 0.02547 0.11375 0.00073 0.01149 -0.03179 -0.14138 -0.00638 0.03775 -0.18877 -0.00758 -0.00202 0.05415 -0.02698 0.04887 -0.01101 -0.04055 -0.97262 0.31012 5.37391 0.60159 0.00031 -0.00015 0.00617 -0.00511 0.00369 0.29345 0.02893 0.16988 -0.10185 -0.54564 0.01497 0.03941 -0.00390 0.00572 -0.00576 0.13252 0.36254 0.66726 -1.01876 0.18877 0.02349 0.04318 0.00123 -0.00670 -0.00352 -0.13847 0.38820 0.98217 -1.31430 0.60469 0.00271 0.01767 -0.00293 -0.01027 0.00365 0.00117 0.00218 -0.00066 -0.00176 0.00547 0.00695 0.00711 0.00579 -0.00567 -0.00143 -0.00124 0.00045 0.00158 0.00549 -0.00329 -0.00288 0.00273 0.00342 0.00809 -0.00791 -0.00091 0.00345 -0.00269 -0.00959 -0.00608 0.00952 0.00477 0.01082 -0.00405 -0.01403 -0.00084 -0.00084 0.00087 0.00051 -0.00583 -0.00205 0.01101 -0.00134 -0.00548 0.00623 -0.00022 0.00065 -0.00183 -0.00629 0.00017 0.00275 0.00135 -0.00028 0.00241 0.00095 -0.00051 -0.02085 0.00507 -0.01036 -0.00036 0.00449 0.00219 -0.00045 0.00395 0.00156 -0.00081 -0.03352 0.00795 -0.01668 -0.00057 0.01181 -0.01518 -0.04201 -0.01505 0.00740 0.00222 -0.01680 -0.01076 -0.00350 0.03594 0.01798 0.00974 -0.02892 0.01437 0.00236 0.00112 0.01596 -0.01468 -0.00113 0.01824 -0.00355 -0.00321 0.01544 0.02455 -0.00101 0.00255 -0.00135 -0.01995 -0.00638 -0.00986 -0.01541 -0.00629 0.00169 -0.01291 -0.00555 0.00221 0.08372 -0.01524 0.04307 -0.00063 0.01594 -0.02261 -0.05944 -0.02316 0.00888 0.00865 -0.02837 -0.01250 -0.00745 0.07817 0.02853 0.01541 -0.04203 0.02431 0.00327 0.00450 0.02535 -0.02906 0.00301 0.03918 -0.00378 -0.00551 0.02212 0.03523 0.00012 -0.00021 -0.00227 -0.03402 -0.01022 -0.02976 -0.00263 -0.01121 -0.00490 -0.01552 -0.00424 0.00808 0.64581 -0.22722 0.36298 0.05805 0.01662 -0.01883 -0.05715 -0.01890 0.01942 0.00624 0.05301 -0.06455 0.05725 -0.00952 0.00637 0.01640 -0.04180 0.01696 -0.00317 0.00893 -0.09756 0.03607 -0.14474 -0.05107 -0.01021 -0.00154 0.01721 0.03579 -0.01281 0.02802 0.04074 -0.01363 -0.03170 0.05788 -0.06695 0.03185 -0.06646 0.02514 -0.04372 0.04758 7.02963 -1.50955 6.39297 0.42689 -0.01759 0.00966 -0.00954 0.01007 -0.01082 -0.00647 -0.04329 -0.49973 0.49200 1.41199 0.01131 -0.00402 0.01526 -0.00917 0.01407 0.03127 -0.52432 -0.73360 -0.59262 1.05426 0.01915 -0.00279 0.00921 0.01279 0.01488 0.13126 -0.14237 -0.65279 0.22271 0.06168 0.00544 -0.00084 -0.00790 -0.00193 0.00193 -0.00043 -0.00180 -0.00065 0.00212 -0.00295 0.00033 -0.00019 -0.00103 -0.00128 0.00188 -0.00378 0.00138 -0.00104 -0.00099 -0.00272 -0.00409 0.00131 0.00560 0.00901 -0.00262 0.00348 0.00117 0.00242 -0.00017 0.00112 -0.00560 0.00399 0.01858 0.00424 -0.00647 0.01017 -0.00383 -0.00152 0.00178 0.00804 0.00345 0.00011 -0.00976 -0.00029 0.00408 -0.00778 -0.00415 0.00015 0.00251 -0.00393 0.01760 -0.00126 -0.04055 -0.02479 0.00984 -0.01056 -0.00109 0.00255 0.00294 0.00507 0.02725 -0.00123 -0.06850 -0.04140 0.01242 -0.02493 0.01083 0.01150 0.01493 -0.00863 0.04062 -0.01244 -0.03119 -0.02061 0.02931 0.00860 -0.40440 -0.00335 -0.25670 0.13455 0.02528 -0.00712 0.00086 0.00387 0.01721 -0.00023 -1.57083 0.03803 -1.48060 -2.42500 0.00076 -0.00103 -0.00124 -0.00004 -0.00001 0.00110 -0.00394 0.00027 0.00050 0.00139 -0.00097 0.00096 -0.00070 0.00183 -0.00051 -0.00181 -0.00177 -0.00210 -0.00366 -0.00203 -0.00056 0.00070 -0.00354 -0.00149 -0.00087 -0.00033 0.00647 0.00115 0.00265 0.00597 -0.01985 0.01326 0.05647 0.01451 -0.01461 0.01421 0.00170 0.00264 0.00040 -0.00281 -0.03668 0.02379 0.09638 0.02349 -0.02495 0.03894 0.00891 0.01614 0.01510 -0.00222 -0.01487 0.01084 0.06848 0.01634 -0.02440 0.04614 -0.43953 -0.15315 -0.25195 0.05256 -0.01420 0.00888 0.01880 0.01399 -0.01188 0.11172 -1.97099 -0.32661 -1.23435 3.65854 -0.00178 0.00084 0.00365 0.00035 -0.00066 -0.00060 0.00839 0.00147 0.00462 -0.01064 0.00130 0.00049 -0.00042 0.00138 -0.00015 0.00177 0.00504 0.00034 -0.00218 0.00048 0.00052 -0.00051 0.00050 0.00149 0.00051 0.00053 -0.00037 0.00074 0.00004 0.00062 0.00800 -0.00265 -0.02101 0.01995 0.00435 -0.00457 -0.00039 -0.00708 -0.00081 0.00019 0.01333 -0.00375 -0.03292 0.03226 0.01093 -0.01432 -0.01157 -0.02421 0.02334 0.00548 0.01772 -0.00569 -0.01547 0.01908 0.01394 -0.06691 -0.30589 0.19203 -0.27788 -0.06887 -0.00340 -0.00215 -0.01478 -0.00248 -0.01309 -0.18529 -1.19413 2.63539 -1.43461 -2.37567 0.00002 -0.00055 -0.00191 -0.00198 0.00074 -0.00196 -0.00367 0.00200 -0.00025 0.00121 0.00064 0.00062 -0.00084 -0.00053 -0.00014 -0.00048 -0.00155 0.00527 -0.00260 -0.00244 -0.00096 0.00011 0.00299 -0.00064 -0.00014 0.00022 -0.00464 0.00594 -0.00030 -0.00461 0.02987 0.14059 -0.00273 -0.00255 -0.00176 0.00012 0.00224 -0.00678 -0.01054 -0.00195 0.04840 0.22755 -0.00430 -0.00403 -0.00282 0.00113 0.00058 -0.03159 -0.02362 -0.01377 0.02924 0.13347 -0.00424 0.00149 -0.00128 -0.00179 0.05487 0.04144 0.01650 0.06373 -0.02867 -0.05544 0.00135 -0.00410 0.00317 0.00871 -0.20317 -1.18731 0.55213 -0.53919 -0.00420 -0.00510 -0.00244 0.00085 0.00341 0.01446 -0.00020 0.00034 0.00136 -0.00231 0.00221 -0.00135 0.00008 -0.00331 0.00185 0.00771 0.00010 0.00162 0.00121 -0.00115 -0.00311 -0.01406 0.00111 0.00048 -0.00146 -0.00668 -0.00028 0.00223 0.00457 0.00172 -0.08272 -0.12136 -0.00799 0.02748 0.00047 -0.00011 0.00154 0.00108 -0.00818 0.00058 -0.13377 -0.19813 -0.01212 0.04309 0.00080 0.00019 0.00249 0.02284 -0.04760 -0.00439 -0.06907 -0.09000 -0.01398 0.04006 -0.00239 0.00205 -0.05931 0.00884 0.22911 0.07427 0.00061 0.01671 -0.00179 -0.00707 -0.01108 -0.01452 0.83021 0.57289 -2.62728 0.50990 0.00151 0.00714 -0.00220 -0.00113 0.00340 0.01494 -0.00007 -0.00006 0.00155 -0.00123 -0.00879 -0.01240 -0.00120 0.00002 0.00184 0.00796 0.00050 0.00048 -0.00473 -0.00070 -0.00341 -0.00014 0.00085 0.00024 -0.00167 -0.00693 0.00045 -0.00012 -0.00197 0.00096 0.00357 0.00596 -0.00599 0.02023 0.00213 0.00006 0.00036 0.00578 -0.00077 0.00122 0.00584 0.00948 -0.00981 0.03304 0.00355 0.00007 0.00059 0.00985 -0.00099 0.00210 0.06781 -0.04775 0.00182 -0.02828 -0.08892 0.01953 0.00208 0.00259 0.00179 -0.02369 0.01472 0.02142 -0.02385 0.05163 -0.04891 0.01030 0.00218 -0.00907 0.00115 -0.01415 0.00173 -0.00658 0.01330 -0.01171 0.05067 -0.00862 0.01075 0.00269 0.00080 0.01425 -0.01633 -0.02816 0.03135 -0.10305 -0.01336 0.00128 0.00412 -0.03778 -0.00715 -0.00782 0.10837 -0.07478 0.00464 -0.04458 -0.14618 0.03271 0.00245 0.00841 0.00554 -0.03824 0.02575 0.03115 -0.03559 0.08080 -0.08004 0.01785 -0.00066 -0.02463 -0.00720 -0.01906 -0.00015 -0.00816 0.02068 -0.02128 0.08250 -0.01610 0.02335 0.01673 -0.00197 0.02925 0.01765 -0.06449 0.05609 -0.16146 0.03229 -0.02789 -0.12183 0.02602 0.12083 -0.02921 0.06276 -0.05289 -0.01172 -0.05016 -0.15182 0.05196 -0.02824 -0.02615 -0.13634 -0.09084 0.01462 0.01228 -0.02605 0.00557 -0.07652 0.00371 0.00027 -0.00193 0.13106 -0.09456 -0.04771 -0.00721 0.05827 -0.09869 0.05588 0.00836 -0.11462 -0.08970 -0.19362 -0.05039 0.04713 -0.14140 0.10631 -0.16859 0.06148 0.07316 0.18605 -3.41751 -3.63280 -1.66477 -0.04797 -0.02303 -0.00310 -0.05103 -0.02704 0.11999 -0.75108 -1.38321 -0.82343 -1.39507 -0.01470 0.01192 0.00128 -0.04072 -0.04066 -0.01844 0.43340 -0.34019 0.60034 -0.26061 -0.10290 -0.03352 0.04721 -0.14302 -0.02258 0.01064 -1.22169 -3.63660 -0.92594 -2.46509 0.00639 0.00019 0.00247 -0.01357 0.01057 -0.00104 0.00140 0.00167 0.00142 -0.00064 -0.01896 0.00732 0.01354 -0.01999 -0.01403 0.00575 0.00452 0.00404 0.00136 -0.00141 -0.01351 0.00788 -0.02213 0.02030 -0.01789 -0.00602 0.00120 0.00532 -0.00632 -0.00075 -0.00906 0.00349 -0.02244 -0.02411 -0.01524 -0.01557 -0.00092 -0.00132 0.00372 -0.00104 -0.00949 0.00680 0.01871 0.00706 -0.00331 0.01336 -0.00237 -0.00119 0.00217 0.00177 -0.01778 0.00586 -0.00637 0.00285 -0.01366 0.00045 -0.01470 -0.01447 0.00548 -0.00634 -0.02900 0.00954 -0.01030 0.00439 -0.02234 0.00076 -0.02390 -0.02359 0.00873 -0.01045 0.08436 -0.02694 0.02638 0.00147 0.08105 -0.00698 -0.01981 -0.01834 0.00058 0.02178 0.13213 -0.05829 0.02621 0.02663 0.08897 -0.00575 0.00260 -0.00899 0.01587 0.00838 -0.08055 0.03907 -0.01194 -0.02842 -0.05965 0.00575 -0.00620 -0.01098 0.00836 -0.02278 0.08697 -0.02816 0.03001 -0.01120 0.06694 -0.00246 0.07090 0.07270 -0.01868 0.03175 0.12823 -0.04149 0.03740 0.00434 0.11949 -0.01146 -0.03246 -0.03284 0.00600 0.03577 0.19848 -0.08710 0.03816 0.04254 0.13223 -0.00907 0.00105 -0.01675 0.02839 0.01294 -0.11922 0.05860 -0.01964 -0.03611 -0.08798 0.00840 -0.01058 -0.01711 0.01828 -0.03867 0.09299 -0.03960 0.06222 -0.06044 0.09508 0.00643 0.18784 0.17256 -0.21343 0.07058 0.12486 -0.04477 0.04788 0.00169 0.13420 -0.00817 -0.03956 -0.01148 -0.03822 0.03126 0.20371 -0.08588 0.04103 0.05350 0.16431 -0.01154 0.02520 0.00336 0.01552 0.01198 -0.12145 0.05515 -0.01429 -0.04904 -0.10233 0.02043 0.00411 -0.01326 -0.08369 -0.03702 -0.22023 0.02585 0.02819 -0.15176 -0.11364 0.13597 -0.87716 -0.81400 0.19523 -1.44171 0.00474 0.00063 0.00048 -0.00991 0.04180 -0.06874 -0.30603 -0.42218 0.14611 0.06162 0.06417 -0.02442 0.02903 0.02668 0.08017 0.03191 -0.17689 -0.21697 0.12636 0.24961 -0.06575 0.02261 -0.00157 -0.02708 -0.05966 0.07203 -0.58683 -0.60716 0.52946 -0.30598 -0.00241 0.00261 -0.00011 0.00220 0.00622 -0.00176 0.00156 0.00003 -0.00113 0.00180 0.00729 -0.00317 0.00059 0.00161 -0.00169 0.00158 0.00025 -0.00025 -0.00214 -0.00088 0.00758 -0.00211 -0.00000 0.00322 0.00101 0.00044 0.00036 -0.00209 0.00131 -0.00045 0.00548 -0.00311 -0.00074 0.00087 -0.00399 0.00059 0.00031 -0.00064 -0.00061 -0.00139 -0.00586 0.00319 -0.00083 0.00019 -0.00364 0.00115 0.00044 0.00094 0.00110 -0.00089 -0.02765 0.01476 -0.00612 0.00015 -0.01259 0.00055 -0.00420 -0.00484 -0.00124 -0.00047 -0.02531 0.01684 -0.01182 0.01805 -0.00958 -0.00126 0.00369 0.01803 0.00792 -0.03247 0.02600 0.00302 0.00742 0.02330 0.02778 0.02598 -0.18022 -0.41138 0.07853 0.15618 -0.02085 0.00281 0.00957 -0.02029 -0.01179 0.00490 -0.76697 -1.63066 1.06056 -1.41900 0.00859 -0.00298 0.00080 0.00154 0.00836 -0.00243 -0.00147 -0.00126 0.00120 0.00228 0.00729 -0.00285 0.00143 0.00121 0.00632 -0.00082 0.00574 0.00784 -0.00619 0.00495 -0.01025 0.00515 -0.00240 0.00006 -0.00744 0.00124 0.00318 0.00735 -0.00301 0.00071 -0.00714 -0.00437 -0.00870 0.00355 -0.03432 0.00453 -0.00301 -0.00272 0.00142 -0.00944 -0.00075 -0.01271 -0.01252 0.00960 -0.05601 0.01286 -0.01383 0.00404 0.02180 -0.00441 0.02298 -0.00769 -0.01793 0.00748 -0.01331 -0.05970 -0.21771 -0.20749 -0.13842 0.02992 -0.01271 0.00059 -0.00974 -0.00481 0.00339 0.02760 -0.91173 -1.53966 -0.12636 0.18549 0.00495 -0.00252 -0.00011 0.00170 0.00290 -0.00108 0.00922 0.01036 0.00129 -0.00154 0.01304 -0.00544 0.00332 0.00146 0.01181 -0.00176 -0.00428 -0.00426 -0.00008 0.00170 -0.00848 0.00401 -0.00254 -0.00293 -0.00509 -0.00177 -0.00155 0.00040 0.00301 0.00112 1 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 2 H 1S 2S 3S 4S 5PX 5PY 5PZ 3 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 4 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 5 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 6 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 7 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 8 H 1S 2S 3S 4S 5PX 5PY 5PZ 9 H 1S 2S 3S 4S 5PX 5PY 5PZ 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 H 1S 2S 3S 4S 5PX 5PY 5PZ 12 H 1S 2S 3S 4S 5PX 5PY 5PZ 13 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 14 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 15 H 1S 2S 3S 4S 5PX 5PY 5PZ 16 H 1S 2S 3S 4S 5PX 5PY 5PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 H 1S|2S|3S|4S|5PX|5PY|5PZ|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10449 0.88456 0.18685 0.23317 0.21233 0.76508 0.45582 0.52137 0.48493 0.44607 0.27503 0.21123 0.18001 -0.08392 0.03248 0.04483 0.03376 0.01556 0.01346 0.02437 0.01522 0.00978 0.26989 0.48389 0.03107 -0.06672 0.00570 0.00709 0.01259 1.10446 0.88475 0.20150 0.22602 0.20307 0.75113 0.49595 0.52189 0.49203 0.47635 0.32243 0.20943 0.15731 0.16485 -0.03056 -0.03979 -0.06468 0.02274 0.01784 0.01817 0.00909 0.01109 1.09527 0.89608 0.28262 0.25605 0.26300 0.84960 0.64048 0.59201 0.60286 0.62009 0.47920 0.34394 0.35485 -0.19125 -0.04729 -0.02652 -0.05413 0.00748 0.00633 0.01168 0.00662 0.00638 1.09561 0.89562 0.23664 0.28205 0.24861 0.88234 0.54447 0.62080 0.57233 0.80553 0.38244 0.37749 0.33159 -0.05069 -0.03301 -0.00427 -0.03038 0.00882 0.00387 0.00818 0.00712 0.00858 1.13273 0.85407 0.09175 0.18125 0.18744 0.66985 0.19909 0.36346 0.37823 0.45363 0.08016 0.17412 0.18128 0.06367 -0.00156 0.02155 0.00707 0.01327 0.00777 0.01368 0.01117 0.00917 1.10433 0.88497 0.21845 0.18813 0.23249 0.73566 0.52362 0.46788 0.54833 0.49912 0.30037 0.18048 0.35259 0.14133 0.00518 0.00452 -0.00003 0.01172 0.00398 0.01265 0.01831 0.01409 0.27070 0.47010 0.03839 -0.00699 0.00483 0.00513 0.01179 0.27160 0.47827 0.02746 -0.01523 0.01313 0.00327 0.00510 0.27105 0.47913 0.04430 0.00899 0.00531 0.00727 0.00962 0.26260 0.55986 0.21069 -0.03468 0.00183 0.00294 0.00880 0.26249 0.56197 0.18921 0.03875 0.00211 0.00859 0.00327 1.10450 0.88488 0.20503 0.21623 0.20617 0.76669 0.49265 0.49186 0.48945 0.27835 0.21338 0.11823 0.06292 0.06770 0.01541 0.05406 0.15476 0.03159 0.02920 0.04753 0.02797 0.01990 1.09526 0.89601 0.26416 0.28761 0.25320 0.84280 0.60377 0.64427 0.58441 0.69068 0.41314 0.50492 0.36267 -0.10790 -0.00662 0.05816 0.02592 0.00678 0.00341 0.00553 0.00646 0.00123 0.26812 0.40262 -0.01439 -0.01609 0.00950 0.01858 0.01402 0.26923 0.41199 0.00915 -0.00711 0.02031 0.01380 0.00919 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C H C N N B C H H H H H C N H H -0.066491 0.256487 -0.155068 0.004655 -0.193725 -0.092837 -0.448183 0.206061 0.216416 0.174332 -0.012048 -0.066384 0.021541 -0.435832 0.317645 0.273429 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 4 5 6 7 13 14 C C N N B C C N 0.189996 -0.155068 0.004655 -0.193725 -0.171268 0.148626 0.021541 0.155243 0.00000 85.553 -28.212 107.248 23.392 -7.300 102.684 79.197 -20.138 97.818 14.796 -1.741 92.000 -15.3399 -0.0001 0.0003 0.0005 9.5680 11.3873 111.5229 143.6735 199.7497 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 111.4750 143.6215 199.7259 239.6562 263.5690 287.2782 302.4132 418.2660 492.1726 614.1989 646.5505 662.2276 694.5166 773.7042 823.0354 838.9598 860.2293 996.3496 1015.9067 1081.8340 1139.1842 1153.1470 1185.6288 1234.6642 1274.9829 1339.2375 1432.2582 1455.0920 1488.9139 1500.7466 1516.7700 1576.2197 1620.1585 1680.6892 2554.0280 2633.7845 3057.0244 3132.4517 3170.2015 3272.6280 3586.7571 3683.5924 1.1047 2.4551 2.8525 2.0369 1.2728 2.8867 2.3732 1.3516 2.7139 4.3927 2.5054 4.8878 2.2464 2.9725 1.4730 2.5448 1.8076 1.4245 4.7098 1.5838 1.5003 1.3184 1.4759 1.5301 3.1997 4.7318 4.7898 1.3956 1.0823 3.1064 1.2080 3.8567 1.6831 2.4529 1.0590 1.1249 1.0357 1.1040 1.1040 1.0996 1.0495 1.0965 0.0081 0.0298 0.0670 0.0689 0.0521 0.1404 0.1279 0.1393 0.3873 0.9763 0.6171 1.2629 0.6384 1.0484 0.5879 1.0553 0.7881 0.8331 2.8639 1.0921 1.1472 1.0329 1.2223 1.3742 3.0646 5.0002 5.7891 1.7410 1.4137 4.1222 1.6374 5.6454 2.6030 4.0823 4.0699 4.5977 5.7025 6.3824 6.5369 6.9388 7.9547 8.7661 0.2710 3.0941 11.8861 10.3202 40.7314 3.3054 12.0687 5.8802 5.2423 26.2534 52.9442 42.7439 92.1345 152.3593 22.0415 12.5887 21.5799 44.0164 5.7177 50.8774 26.5456 1.4357 9.8133 81.9397 1.3811 85.0249 63.4054 15.2040 21.3322 134.1466 0.4108 132.9627 122.7462 384.9761 254.3486 186.3958 44.6536 12.4547 5.7476 0.0712 31.1646 41.2644 0.02 0.01 -0.01 0.01 0.01 -0.01 0.01 0.00 -0.00 0.03 0.02 -0.02 0.01 0.00 -0.00 -0.04 -0.02 0.02 -0.04 -0.02 0.03 -0.52 -0.26 -0.21 -0.01 -0.02 0.58 0.36 0.18 -0.31 -0.05 -0.02 0.02 -0.08 -0.04 0.04 0.02 0.01 -0.01 0.01 0.01 -0.01 0.02 0.01 -0.01 0.01 -0.01 -0.00 -0.14 -0.07 0.07 -0.17 -0.08 0.08 -0.10 -0.05 0.05 -0.09 -0.05 0.04 -0.05 -0.03 0.02 0.17 0.09 -0.08 0.12 0.06 -0.06 0.05 -0.18 -0.19 0.11 0.29 0.16 0.41 0.15 -0.25 0.15 0.07 -0.07 0.45 0.24 -0.21 -0.04 -0.02 0.02 0.05 0.04 -0.02 0.17 0.09 -0.08 0.02 -0.05 -0.07 -0.07 -0.03 0.04 -0.18 -0.09 0.08 0.10 0.05 -0.04 -0.09 -0.05 0.04 0.20 0.10 -0.08 -0.09 -0.06 0.04 0.10 0.05 -0.07 0.17 -0.10 -0.12 0.08 0.24 -0.06 0.22 0.07 -0.13 -0.32 -0.19 0.15 -0.06 -0.03 0.01 0.03 0.01 -0.01 -0.16 -0.03 0.07 0.14 0.07 -0.05 -0.32 -0.50 0.25 -0.02 -0.08 -0.04 -0.01 -0.12 -0.02 -0.00 -0.06 -0.07 -0.00 -0.04 -0.02 0.02 -0.03 -0.09 -0.01 0.15 0.15 0.06 -0.00 0.10 0.04 0.07 0.13 0.06 0.07 0.16 0.15 -0.09 0.13 -0.24 0.42 0.12 0.21 0.13 0.43 0.01 -0.02 -0.06 -0.05 0.02 -0.02 -0.36 -0.03 0.02 0.08 0.38 0.02 -0.04 -0.00 0.04 -0.09 -0.00 0.05 -0.01 0.02 0.03 -0.01 0.01 0.00 0.06 0.04 -0.00 0.00 -0.05 -0.04 -0.01 0.00 -0.06 -0.01 -0.04 -0.08 -0.01 0.01 -0.04 -0.01 0.05 -0.10 -0.04 -0.20 0.02 0.06 0.03 -0.20 0.04 0.02 0.00 -0.01 -0.05 0.03 -0.56 -0.23 0.23 0.24 0.62 0.00 0.06 -0.03 0.02 0.11 -0.04 0.02 0.04 -0.04 -0.01 0.01 -0.05 0.05 -0.01 -0.05 -0.01 0.02 0.01 0.06 -0.05 -0.12 -0.22 0.00 -0.31 -0.29 -0.05 -0.18 -0.30 -0.18 0.07 -0.31 0.07 0.17 -0.00 -0.04 -0.07 0.22 -0.00 -0.02 0.04 -0.04 0.24 0.10 -0.08 0.40 -0.12 -0.03 0.26 0.22 -0.05 -0.04 0.03 -0.11 -0.06 0.05 -0.12 -0.07 0.06 0.20 0.09 -0.08 -0.01 -0.01 0.00 0.02 0.01 0.00 -0.02 -0.03 -0.02 -0.10 0.08 0.01 -0.00 -0.25 -0.05 -0.17 -0.02 0.03 -0.32 -0.15 0.16 0.53 0.27 -0.21 0.10 0.05 -0.04 -0.10 0.01 0.04 0.01 0.05 -0.00 -0.22 -0.31 0.25 -0.08 -0.03 0.03 -0.15 -0.05 0.05 -0.06 -0.03 0.03 0.04 0.02 -0.02 0.04 0.01 -0.01 0.03 0.01 -0.01 0.01 0.00 0.00 -0.01 0.03 0.01 0.01 -0.02 0.00 0.00 -0.01 0.01 0.63 0.31 -0.28 -0.48 -0.25 0.20 0.08 0.03 -0.04 -0.04 -0.01 0.00 -0.09 -0.04 0.04 -0.06 -0.09 0.14 0.07 -0.11 0.08 0.16 -0.27 0.17 -0.01 -0.10 -0.11 0.04 0.08 0.14 -0.06 0.08 -0.09 -0.01 0.01 -0.01 -0.05 0.04 -0.07 -0.01 -0.14 -0.15 -0.04 -0.05 -0.16 -0.18 0.24 -0.17 -0.12 0.30 -0.08 0.11 -0.06 0.28 -0.03 0.14 0.07 0.05 -0.12 0.00 0.16 -0.34 0.33 0.03 -0.17 -0.22 -0.02 0.04 0.06 -0.04 -0.03 0.10 -0.09 0.12 -0.10 0.09 -0.06 0.04 0.02 -0.03 -0.02 -0.24 0.25 -0.24 0.11 -0.19 0.03 0.10 -0.19 0.03 0.12 -0.22 0.02 0.09 -0.18 0.03 -0.24 0.27 -0.25 -0.32 0.26 -0.33 0.02 -0.04 0.07 0.06 -0.04 0.14 0.17 0.04 0.05 0.09 0.04 0.02 -0.13 -0.07 0.03 -0.53 -0.30 0.22 0.18 0.07 -0.09 0.11 0.09 -0.08 -0.04 -0.06 0.02 0.03 -0.01 0.00 -0.02 0.07 -0.01 -0.08 0.14 0.00 -0.01 -0.03 0.01 -0.05 0.06 0.01 -0.03 -0.03 0.03 -0.11 -0.10 0.10 -0.09 -0.07 0.05 -0.01 -0.04 0.09 0.26 0.25 -0.28 0.13 0.30 -0.26 0.04 -0.01 -0.15 0.32 -0.00 -0.19 -0.12 -0.12 -0.04 -0.12 0.06 -0.04 0.11 -0.15 -0.07 -0.05 0.01 -0.06 -0.15 0.26 -0.02 -0.14 0.31 0.01 -0.15 0.32 0.04 -0.06 0.15 0.03 -0.03 0.13 -0.11 0.06 0.05 -0.04 0.14 -0.09 0.07 0.10 -0.04 0.27 0.21 0.22 -0.06 0.15 0.06 0.32 -0.05 -0.03 -0.00 -0.17 -0.11 0.06 0.14 0.07 -0.09 -0.05 -0.01 0.01 -0.13 -0.11 0.06 -0.01 0.02 -0.03 -0.02 0.03 0.00 -0.00 0.02 0.00 -0.03 0.08 0.00 0.02 0.02 0.00 -0.18 -0.04 0.04 -0.04 0.00 -0.01 0.14 0.03 -0.03 0.07 0.06 -0.02 -0.37 -0.31 0.43 -0.10 -0.36 0.50 0.01 -0.01 0.04 0.23 0.11 -0.06 0.04 0.03 -0.01 -0.08 -0.04 0.06 -0.13 -0.02 0.06 0.01 -0.00 -0.00 0.00 -0.03 0.01 0.07 -0.11 -0.01 -0.01 0.06 -0.03 0.01 0.02 -0.03 -0.08 -0.03 0.03 0.03 -0.00 0.02 0.24 0.16 -0.15 -0.10 -0.12 0.04 0.33 0.35 -0.52 0.11 0.39 -0.26 -0.16 -0.08 0.06 0.79 0.42 -0.37 0.05 0.02 -0.02 0.04 0.02 -0.02 0.01 0.00 -0.01 0.01 0.01 -0.00 0.00 0.00 -0.00 -0.02 0.02 0.00 0.01 -0.04 0.01 -0.02 0.00 0.01 -0.05 -0.03 0.03 -0.07 -0.04 0.03 -0.03 -0.02 0.02 0.01 0.01 -0.00 -0.01 -0.02 0.04 -0.00 -0.02 -0.00 -0.07 0.06 -0.11 -0.23 0.26 -0.22 -0.01 -0.00 -0.02 -0.05 -0.02 -0.11 -0.05 0.11 0.02 0.06 -0.14 -0.03 0.05 -0.12 -0.01 0.03 0.03 0.06 0.05 -0.05 0.07 0.17 -0.28 0.07 -0.18 0.25 -0.09 0.33 -0.22 0.46 -0.01 0.10 0.04 0.06 -0.00 0.15 0.17 -0.07 0.27 0.06 -0.01 0.03 0.01 0.04 0.08 0.01 0.07 0.08 0.00 0.01 0.03 0.02 -0.00 0.03 0.06 -0.01 0.09 -0.03 -0.08 -0.15 -0.02 0.05 0.00 -0.02 0.03 -0.01 -0.02 0.04 -0.01 -0.05 0.09 -0.01 -0.41 0.54 -0.25 0.29 -0.17 0.44 0.01 -0.08 -0.02 -0.03 0.01 -0.08 -0.14 0.09 -0.21 -0.02 0.02 0.06 -0.01 -0.01 0.00 0.03 0.02 -0.02 0.06 0.03 -0.03 0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.15 -0.08 0.07 0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 0.56 0.30 -0.26 0.57 0.30 -0.26 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.06 -0.27 -0.17 0.26 -0.54 -0.05 0.06 -0.10 0.01 -0.02 -0.03 -0.09 0.04 0.22 0.33 -0.06 0.09 -0.05 -0.02 0.02 -0.04 -0.05 0.13 0.00 -0.02 0.05 0.04 0.06 -0.12 0.03 -0.14 0.18 -0.08 -0.25 0.15 -0.34 -0.02 0.04 0.02 -0.01 0.01 -0.02 -0.07 0.08 -0.12 0.00 0.03 0.09 -0.06 0.00 -0.15 -0.20 0.16 -0.24 0.02 -0.03 0.01 0.01 0.04 0.06 0.01 0.01 0.02 -0.00 -0.00 -0.01 0.05 0.01 0.12 0.11 -0.51 -0.12 0.05 -0.24 -0.26 -0.30 0.52 -0.15 -0.02 0.03 -0.01 -0.01 0.00 -0.02 0.00 -0.02 -0.00 0.01 -0.01 -0.00 -0.06 0.04 -0.08 0.02 0.01 0.09 0.00 0.01 0.03 0.18 -0.20 0.14 -0.04 0.04 -0.04 0.00 0.04 0.00 -0.06 0.10 -0.03 0.01 -0.01 0.02 0.00 -0.04 0.01 0.06 -0.06 0.01 -0.02 0.08 -0.02 0.03 -0.02 -0.02 0.13 -0.20 0.06 0.10 -0.04 0.18 -0.04 -0.06 -0.03 0.08 -0.07 0.01 -0.24 0.22 -0.44 0.11 -0.05 0.65 -0.00 -0.00 -0.01 0.01 0.01 -0.01 0.00 -0.00 0.01 0.06 0.04 -0.03 0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.12 -0.06 0.05 0.47 -0.32 0.07 -0.21 0.64 -0.19 0.34 -0.03 -0.16 -0.02 0.04 -0.01 -0.01 0.01 -0.03 -0.00 0.00 0.01 -0.01 0.01 -0.00 0.03 -0.03 0.06 -0.02 0.00 -0.08 0.04 -0.02 0.07 -0.38 0.55 -0.22 0.06 -0.08 0.03 0.04 -0.06 0.00 -0.05 0.06 -0.05 0.01 0.00 0.03 -0.03 0.04 -0.02 -0.02 0.11 0.02 -0.04 0.10 0.02 0.01 0.00 -0.00 -0.19 0.32 -0.04 -0.23 0.08 -0.40 -0.03 -0.00 -0.02 0.03 -0.03 0.01 -0.06 0.08 -0.14 0.05 -0.02 0.25 -0.04 0.03 -0.05 0.27 -0.37 0.17 0.02 0.04 0.08 -0.04 0.09 0.01 -0.01 -0.03 -0.06 0.07 -0.08 0.05 0.03 -0.06 -0.00 0.00 -0.02 0.00 0.03 -0.06 0.03 0.02 -0.08 0.02 -0.32 0.56 -0.06 -0.23 0.01 -0.47 0.00 -0.01 0.00 0.00 -0.01 -0.00 -0.02 0.01 -0.04 0.01 -0.01 0.04 -0.06 0.05 -0.06 -0.27 0.34 -0.20 -0.00 -0.13 -0.16 -0.03 0.18 0.14 0.07 -0.07 0.07 0.00 0.01 0.02 0.01 -0.10 -0.08 0.08 0.19 0.08 0.02 0.01 0.26 0.21 -0.43 0.11 0.05 -0.07 0.03 -0.04 0.02 -0.06 0.03 0.06 0.16 -0.02 -0.03 -0.11 -0.21 0.14 -0.38 -0.01 0.00 0.11 -0.02 -0.12 -0.18 -0.10 -0.04 -0.24 0.15 0.03 0.37 0.04 0.06 0.17 -0.08 0.02 -0.15 -0.12 0.09 -0.15 -0.03 -0.02 -0.10 0.09 0.25 0.08 -0.01 0.07 0.30 0.12 -0.29 0.07 0.09 -0.24 -0.10 0.20 0.01 0.45 0.02 -0.04 0.00 -0.00 -0.01 -0.01 0.00 -0.00 -0.03 0.00 -0.00 0.00 -0.13 0.15 -0.12 0.09 -0.16 0.02 -0.06 -0.02 -0.15 0.16 -0.11 0.24 -0.05 0.15 0.06 0.06 -0.05 0.07 -0.07 0.04 -0.09 0.26 0.31 0.14 -0.03 0.11 0.45 -0.04 -0.04 -0.02 -0.01 0.07 0.07 -0.05 -0.04 -0.15 0.06 -0.22 -0.17 -0.01 0.04 0.05 0.16 -0.14 0.31 -0.02 0.03 -0.26 0.02 -0.02 0.02 -0.04 0.05 -0.02 0.01 -0.02 -0.00 -0.03 0.06 0.00 0.01 -0.00 0.01 -0.01 0.01 -0.01 0.06 -0.14 0.01 -0.25 0.51 0.23 -0.02 0.45 -0.03 -0.28 0.45 -0.31 0.01 -0.02 -0.00 0.00 0.01 0.01 -0.01 -0.03 -0.05 -0.00 0.01 0.01 0.07 -0.04 0.09 -0.00 0.00 -0.01 0.00 0.01 0.01 -0.01 0.02 0.01 0.01 -0.03 -0.00 0.00 0.03 -0.00 -0.00 0.01 0.01 -0.01 0.01 -0.00 0.05 -0.00 -0.02 -0.23 -0.39 -0.27 -0.02 0.47 0.16 -0.47 -0.27 0.41 0.01 -0.02 -0.00 -0.00 0.01 0.00 -0.00 -0.02 -0.03 -0.00 0.01 0.01 0.03 -0.03 0.06 0.00 0.01 -0.02 0.01 -0.10 -0.10 -0.07 -0.03 -0.18 -0.13 0.23 -0.02 0.09 -0.15 0.02 0.02 -0.06 -0.02 0.05 -0.07 0.04 -0.01 0.00 -0.04 0.10 0.13 0.06 -0.03 0.40 0.41 -0.50 0.25 -0.02 -0.06 0.12 0.02 0.02 -0.06 -0.03 -0.00 0.13 0.17 -0.00 -0.03 -0.06 -0.10 0.09 -0.23 0.01 0.00 0.12 0.03 -0.01 0.04 -0.01 0.04 0.03 0.01 -0.02 0.01 -0.05 0.05 -0.05 0.02 -0.02 0.01 -0.01 0.01 -0.01 -0.01 -0.01 -0.03 0.63 -0.11 0.10 0.06 -0.21 0.63 -0.26 0.16 -0.04 0.00 -0.01 -0.01 -0.00 0.01 0.01 -0.03 0.01 -0.06 0.00 0.00 0.01 0.08 -0.03 0.07 0.01 0.02 0.07 -0.13 0.24 -0.00 0.32 -0.34 0.33 0.14 -0.23 0.05 0.03 -0.16 -0.11 -0.05 0.04 -0.05 -0.05 0.06 -0.04 0.00 -0.00 0.01 0.09 0.08 0.09 0.00 0.20 0.18 -0.31 0.32 -0.11 0.03 -0.09 -0.03 -0.02 0.06 0.03 0.06 0.07 0.20 -0.01 -0.01 -0.05 -0.17 0.09 -0.21 -0.03 -0.04 -0.08 -0.04 0.06 -0.03 0.07 -0.08 0.04 0.03 -0.04 0.02 0.04 -0.04 0.04 0.05 -0.07 0.03 -0.01 0.01 -0.01 -0.01 0.01 -0.00 -0.09 0.04 -0.01 -0.02 0.03 -0.09 0.06 -0.05 0.01 -0.00 -0.01 -0.01 -0.00 0.01 0.01 -0.12 0.11 -0.08 -0.02 -0.02 -0.04 0.54 -0.12 0.19 0.15 0.35 0.65 0.03 -0.04 0.02 -0.05 0.07 -0.03 -0.03 0.03 -0.02 -0.04 0.03 -0.06 -0.06 0.09 -0.04 0.01 -0.01 0.01 0.01 -0.00 0.01 0.04 -0.05 -0.00 0.01 -0.05 0.00 -0.01 0.03 -0.01 0.00 -0.00 0.01 0.00 -0.01 -0.01 0.15 -0.16 0.17 -0.09 0.02 -0.12 0.64 -0.18 0.26 0.09 0.42 0.39 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.04 0.02 -0.05 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.21 0.26 0.76 0.17 -0.49 -0.19 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.08 -0.07 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.14 0.16 0.50 -0.27 0.74 0.27 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.04 0.03 -0.01 -0.13 -0.23 0.47 0.72 0.09 -0.05 -0.13 -0.24 -0.31 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.07 -0.04 0.04 0.16 0.30 -0.64 0.64 0.08 -0.04 0.06 0.12 0.17 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.03 -0.03 -0.08 -0.11 -0.18 0.36 0.17 0.02 -0.03 0.28 0.52 0.66 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.05 -0.08 0.11 0.52 0.84 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.05 -0.01 -0.03 -0.06 0.50 0.37 0.72 -0.29 -0.02 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.05 -0.06 -0.03 -0.05 0.64 0.45 -0.58 0.21 0.01 6 1 6 7 7 5 6 1 1 1 1 1 6 7 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 6 1 6 7 7 5 6 1 1 1 1 1 6 7 1 1 12.00000 1.00783 12.00000 14.00307 14.00307 11.00931 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 12.00000 14.00307 1.00783 1.00783 109.08113 454.74438 994.57560 1434.97261 -0.56633 -0.00922 0.82413 0.60396 0.67575 0.42259 -0.5608 0.73707 -0.37713 asymmetric 1 0.19047 0.08709 0.06036 3.96869 1.81458 1.25768 335874.6 160.39 206.64 287.36 344.81 379.22 413.33 435.11 601.79 708.13 883.70 930.24 952.80 999.25 1113.19 1184.16 1207.08 1237.68 1433.52 1461.66 1556.52 1639.03 1659.12 1705.86 1776.41 1834.42 1926.86 2060.70 2093.55 2142.21 2159.24 2182.29 2267.83 2331.05 2418.14 3674.68 3789.43 4398.38 4506.90 4561.21 4708.58 5160.54 5299.87 0.127928 0.136085 0.137029 0.095793 -346.191450 -346.183293 -346.182348 -346.223585 85.395 30.134 86.789 0.000 0.000 0.000 0.889 2.981 39.977 0.889 2.981 27.964 83.617 24.172 18.848 1 0.607 1.940 3.243 2 0.616 1.910 2.755 3 0.638 1.840 2.136 4 0.657 1.780 1.805 5 0.670 1.740 1.638 6 0.684 1.697 1.490 7 0.694 1.669 1.404 8 0.781 1.431 0.898 9 0.848 1.267 0.678 10 0.974 1.002 0.426 0.867935e-44 -44.061513 -101.455383 0.604195e+15 14.781177 34.034918 0.672108e-57 -57.172561 -131.644687 1 0.183671e+01 0.264040 0.607974 2 0.141437e+01 0.150564 0.346687 3 0.998448e+00 -0.000675 -0.001553 4 0.818303e+00 -0.087086 -0.200523 5 0.735628e+00 -0.133342 -0.307031 6 0.666656e+00 -0.176098 -0.405481 7 0.628006e+00 -0.202036 -0.465205 8 0.420358e+00 -0.376380 -0.866648 9 0.336246e+00 -0.473343 -1.089912 10 0.239556e+00 -0.620593 -1.428969 0.467874e+02 1.670129 3.845613 1 0.240355e+01 0.380853 0.876946 2 0.200015e+01 0.301063 0.693223 3 0.161665e+01 0.208615 0.480354 4 0.145897e+01 0.164046 0.377729 5 0.138947e+01 0.142848 0.328919 6 0.133332e+01 0.124936 0.287676 7 0.130274e+01 0.114858 0.264470 8 0.115322e+01 0.061914 0.142561 9 0.110255e+01 0.042397 0.097622 10 0.105442e+01 0.023016 0.052996 0.100000e+01 0.000000 0.000000 0.447794e+08 7.651078 17.617259 0.288383e+06 5.459970 12.572045 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3083 5.1138 -0.6878 6.7221 -67.2894 -36.9511 -47.0352 7.4774 1.7126 2.6698 -16.8642 13.4741 3.3900 7.4774 1.7126 2.6698 -431.8509 -124.1596 -10.1643 -109.0723 -38.6251 -0.1025 -130.5344 -55.0032 9.3741 13.1299 -2378.8561 -778.1068 -496.8515 -215.0541 -165.1848 -201.4639 85.8548 -144.6130 93.0824 -505.8122 -492.3402 -238.2699 57.8355 -15.7971 -87.1604 0 -346.3193774 1.652E-9 1.305E-5 0.1279279 0.1360849 -346.1832926 -346.1823484 -346.2235848 -12.5380823,10.0176665,2.5204158,5.5592333,1.2732669,1.984967 C01 [X(C4H8B1N3)] -1.6950276 2.0119427 -0.2706179 0.3210842 -0.5456937 0.3155184 -0.538725 0.5478115 -0.3939559 0.3233029 -0.432318 0.1076021 0.1573426 0.0444008 -0.0270851 0.0211254 0.0829338 -0.0801647 -0.033575 -0.05881 0.0502541 -0.6143478 0.5979089 -0.2089641 0.6206079 -0.9127022 0.5347247 -0.150901 0.4936352 0.0043182 -0.4752828 0.5013828 -0.1453591 0.2648489 -0.7148387 -0.1345314 -0.5329561 0.5474493 -0.6993124 -0.4678635 0.0163588 -0.2723291 0.1805525 -0.5836538 0.1662399 -0.0145104 -0.2419862 -0.6559252 0.7287325 -0.5014518 0.3059185 -0.4596574 1.0154678 -0.2069566 0.3583365 -0.3029632 0.7607032 0.3872241 -0.1981742 -0.0145145 -0.2331979 0.592087 -0.0576002 -0.0258286 -0.059685 0.1451235 0.0446706 0.0228341 0.0528647 0.0610891 0.0010551 0.0377734 0.0178018 0.1184539 -0.0259592 -0.1441403 0.0804196 -0.0007604 -0.0218596 -0.0374214 0.0215558 0.0025297 0.0161429 0.0928203 0.0615194 -0.0285951 -0.0727418 0.0335448 0.0058701 -0.0290446 -0.0384728 -0.107101 0.000926 -0.1621251 0.0171685 -0.0491617 -0.0428724 -0.1372746 -0.1017373 -0.1211515 0.0299137 -0.3616371 -0.1766236 0.0672267 -0.0023152 0.1164399 -0.3478092 0.014653 0.0541433 -0.0913431 -0.1297517 0.4908269 -0.1435607 0.5358021 -0.0570639 0.4805223 0.0878756 0.6378253 -0.1484102 1.5185961 -0.4682196 -0.0356903 -0.2685338 0.0688489 -0.4897937 0.3700739 -0.5114953 0.2975871 -1.3602707 0.2105267 0.0414696 -0.0904093 0.0341926 0.1709217 -0.0668761 -0.0363504 0.0047882 0.3197324 0.1066756 0.0639959 -0.0579298 -0.0478738 0.3268245 -0.1620294 0.0713015 -0.0653535 0.2327806 85.5534678|-28.2118327|107.2482779|23.3915626|-7.3000686|102.6835186 0.000004594 -0.000007838 0.000038734 -0.000005693 -0.000007098 0.000000580 0.000012081 -0.000001567 -0.000021218 -0.000024734 -0.000024761 -0.000037914 0.000008188 -0.000003485 0.000008799 0.000011240 -0.000002658 0.000010361 -0.000003874 0.000006483 0.000004888 -0.000011035 0.000008743 0.000009410 0.000004591 -0.000006206 0.000006506 -0.000014337 -0.000001653 0.000004428 -0.000003892 0.000003845 -0.000001189 0.000006183 0.000005276 -0.000007815 -0.000005827 0.000037714 0.000005394 0.000005096 -0.000007683 -0.000005920 0.000011412 0.000007639 -0.000008457 0.000006005 -0.000006749 -0.000006586 100.8739 AuxInfo=1/0/N:7,1,3,13,6,14,5,4/CRV:2.3,3.3,4.3,7.2/rA:16nC3HC3NN2BCHHHHHC3NHH/rB:s1;s1;s1;s3;s3;s4;s7;s7;s7;s6;s6;s4s5;s13;s14;s14;/rC:2.7034,1.6117,1.064;2.8213,2.1813,1.9728;3.1854,.3683,.7059;1.9804,2.0852,.0112;2.7298,.0758,-.5883;4.053,-.524,1.5694;1.3023,3.3618,-.0985;1.5501,3.828,-1.0535;.2189,3.2377,-.0254;1.6371,4.0096,.7099;4.3563,-.1484,2.6668;4.4366,-1.586,1.1775;2.0294,1.1069,-.9564;1.4476,1.3116,-2.1962;1.5165,.4837,-2.7709;.4977,1.6566,-2.1703;