Gaussian 16 1-Oct-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 89 89 179 179 2071 (5D, 7F) def2TZVPP RMN15 def2TZVPP SP # mn15/def2tzvpp scrf=(solvent=2-propanol,smd) scf=xqc guess=read geom=check 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 703.7968700000002 AuxInfo=1/0/N:51,39,35,20,46,27,29,4,14,25,26,43,5,7,31,8,6,24,49,17,11,18,50,12,13;57,58,59,79,80,81,83,73,78,85,70,71,2,56,69,88,74,75,3,55;34;1/E:(6,7)(10,11)(24,25);(1,2,3)(4,5)(6,7)(17,18);;/CRV:6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23-1,24-1,25-1;4.3,5.3,6.3,7.3,9.3,10.3,12.3,13.3,17-1,18-1,19.1;;/rA:89nPdC3O1C3C3C3C3C3HHC3OOCHHC3CHCHHHC3C3C3C3HC3HC3HHNa4CHHHCHHHCHHCHHC3OCHHHOCCCCHHHHHHHHHNCC3HCOOHHC3C3C3C3HC3HC3HHOH/rB:;s2;;s4;;s6;s4s7;s4;s7;;s11;s1s11;s1s6;s14;;s5s6;s11s17;s5;s18;s20;s20;s20;s18;s24;s24;s25;s25;s26;s26;s27s29;s27;s29;s1s12;s8;s35;s35;s35;s31;s39;s39;s39;s14;s43;s43;;s46;s46;s43s46;s34s49;s46;s51;s51;s51;s2;s55;s56;s56;s56;s57;s57;s57;s58;s58;s58;s59;s59;s59;s2s16;s69;s70;s70;s70;s1s71;s34s71;s73;s73;s73;s78;s78;s79;s79;s80;s80;s81s83;s81;s83;s85;s88;/rC:.3411,.7473,-.5864;-5.1527,-.2892,1.0097;-5.4901,.3379,1.9931;3.9193,2.9796,2.491;4.3247,2.3853,1.2911;2.4016,.926,1.3341;2.0106,1.5407,2.53;2.7469,2.573,3.1268;4.5259,3.776,2.9309;1.0886,1.2103,3.0174;2.8264,.6319,-1.5551;2.6608,-.3081,-2.3403;2.0051,1.6257,-1.4249;1.5811,-.1779,.7528;2.2105,-.853,.1537;-3.1777,.1796,1.0647;3.5884,1.3691,.6861;4.0553,.7208,-.6225;5.2473,2.7369,.8273;5.0424,1.6273,-1.3885;6.0028,1.6956,-.8587;5.2412,1.2088,-2.3852;4.6206,2.6358,-1.5094;4.7081,-.6449,-.3895;5.1765,-1.4049,-1.4763;4.9113,-1.1632,.8945;5.806,-2.6301,-1.2805;5.0313,-1.0347,-2.4922;5.544,-2.3956,1.0865;4.5777,-.5967,1.7669;6.0014,-3.1539,.007;6.1587,-3.1961,-2.1479;5.6879,-2.7705,2.104;.868,-1.7104,-2.0302;2.2694,3.2197,4.3989;1.9928,2.4673,5.1526;3.0417,3.8702,4.8322;1.3762,3.8375,4.2158;6.6799,-4.4827,.2047;6.8139,-4.7092,1.2715;6.0929,-5.3003,-.2421;7.6713,-4.5,-.2734;.7856,-1.0269,1.7197;-.0515,-.483,2.1786;1.433,-1.3594,2.5582;-.8324,-3.0836,1.749;-1.4854,-3.4376,.9344;-.3308,-3.9913,2.1294;.2562,-2.2824,1.0684;.7267,-2.6955,.0181;-1.6247,-2.3959,2.8496;-2.3818,-3.0773,3.2614;-.9804,-2.077,3.6824;-2.1503,-1.5131,2.4582;-5.9806,-.9803,.2051;-7.4136,-.9769,.4128;-7.9536,.4451,.2985;-7.7528,-1.6102,1.7578;-7.9347,-1.8373,-.7304;-9.0531,.4249,.3285;-7.5843,1.0708,1.1202;-7.6447,.8893,-.6609;-8.8446,-1.7083,1.8522;-7.3094,-2.6153,1.8231;-7.3741,-.9955,2.5833;-7.6565,-1.3953,-1.6985;-7.5069,-2.8487,-.6724;-9.0303,-1.9133,-.6788;-3.8626,-.3948,.5757;-3.4669,-.8761,-.7276;-1.9432,-.9643,-.8079;-3.9121,-1.8616,-.922;-3.8784,.1103,-1.8676;-1.3188,-.2446,.0592;-1.4229,-1.5825,-1.7434;-3.8095,-.4208,-2.8287;-4.9305,.3871,-1.6988;-2.943,1.2889,-1.8562;-1.8001,1.253,-2.6574;-3.0242,2.2924,-.8727;-.7098,2.0984,-2.4128;-1.7251,.5043,-3.4503;-1.9609,3.154,-.6218;-3.9243,2.3618,-.2538;-.7661,3.0298,-1.3537;.1735,2.0768,-3.0539;-2.0119,3.9083,.1652;.2834,3.8167,-1.0509;1.1098,3.3701,-1.3273;/R:/0/N:51,39,35,57,58,59,20,46,27,29,4,79,80,25,26,81,83,5,7,73,43,31,8,78,24,85,49,6,17,70,14,71,11,2,56,18,69,34,88,3,55,50,75,12,74,13,1/E:(4,5,6)(9,10)(12,13)(14,15)(16,17)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,32.3,33.3,34.3,38.4,40.1 g16 Output=sp_17.log oldchk=17.chk nprocshared=32 mem=32GB # mn15/def2tzvpp scrf=(solvent=2-propanol,smd) scf=xqc guess=read geom 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,25=1,30=1,70=32201,72=73,74=-73,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=73/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 SMD(2-propanol)-MN15/Def2-TZVPP//MN15/BS1 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "/scratch/gfernan/job_34242185/Gau-2954384.chk" Charge = 0 Multiplicity = 1 2356 A 2071 A 3164 2356 7020.8183584224 89 1.00e+00 60 T 0.1132776 0.0404784 0.0379598 15 -2342.23265526 PT83298.900S Tue Oct 1 17:32:31 2024 -37.87387 -18.85389 -18.84226 -18.82062 -18.81826 -18.80976 -18.79936 -18.79922 -18.79266 -14.11660 -10.20150 -10.17566 -10.17227 -10.14690 -10.12301 -10.11216 -10.09520 -10.07518 -10.06634 -10.05928 -10.05689 -10.05642 -10.05620 -10.05613 -10.05565 -10.05437 -10.05402 -10.05395 -10.05191 -10.05022 -10.04961 -10.04776 -10.04471 -10.04407 -10.04393 -10.04230 -10.04183 -10.04172 -10.04153 -10.03925 -10.03288 -10.03277 -10.03221 -10.02961 -10.02747 -10.02661 -3.40657 -2.17180 -2.14480 -2.14008 -2.11646 -1.17799 -1.17708 -1.17616 -1.15245 -1.11842 -1.11497 -1.10592 -1.09498 -1.05943 -1.02702 -1.02135 -0.97362 -0.91801 -0.90747 -0.90061 -0.85902 -0.85242 -0.84701 -0.82979 -0.82275 -0.80739 -0.79681 -0.78817 -0.78079 -0.77483 -0.77163 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2.66457 2.66965 2.67091 2.67309 2.67847 2.67967 2.68644 2.68795 2.69068 2.69218 2.69367 2.69494 2.69927 2.70220 2.70581 2.71019 2.71398 2.71615 2.71985 2.72306 2.72617 2.73155 2.73805 2.74109 2.74594 2.74732 2.75012 2.75209 2.75464 2.75749 2.76098 2.76302 2.76496 2.76578 2.76669 2.77013 2.77563 2.77617 2.77814 2.78582 2.78703 2.78806 2.79154 2.79343 2.79633 2.79694 2.80075 2.80327 2.80544 2.81250 2.81921 2.82092 2.82197 2.82248 2.82343 2.82907 2.83044 2.83323 2.83845 2.84062 2.84468 2.84720 2.84997 2.85045 2.85577 2.85626 2.86085 2.86270 2.86398 2.86970 2.87313 2.87652 2.87808 2.88185 2.88475 2.88499 2.88867 2.89238 2.89378 2.89746 2.89912 2.90294 2.90401 2.90758 2.91038 2.91175 2.91438 2.91525 2.92114 2.92357 2.92585 2.92742 2.93028 2.93527 2.93547 2.94152 2.94755 2.94815 2.95309 2.95388 2.95582 2.96227 2.96315 2.96700 2.96890 2.97191 2.97356 2.97777 2.97808 2.98036 2.98369 2.98542 2.99119 2.99268 2.99511 2.99582 3.00001 3.00411 3.00564 3.01025 3.01077 3.01352 3.01591 3.02120 3.02191 3.02275 3.02673 3.02898 3.03149 3.03343 3.03569 3.03623 3.04074 3.04351 3.04627 3.04933 3.05190 3.05511 3.06133 3.06401 3.06568 3.06934 3.07112 3.07322 3.07440 3.07661 3.08074 3.08125 3.08562 3.08698 3.08900 3.09343 3.09891 3.10118 3.10300 3.10516 3.10881 3.11246 3.11355 3.11675 3.11766 3.12142 3.12535 3.12862 3.12950 3.13267 3.13536 3.13829 3.13979 3.14250 3.14681 3.14981 3.15609 3.15882 3.15949 3.16442 3.16873 3.17171 3.17404 3.17513 3.17832 3.18086 3.18180 3.18651 3.19075 3.19190 3.19508 3.19890 3.20152 3.20322 3.20462 3.20855 3.20938 3.21249 3.21350 3.21645 3.21840 3.22184 3.22205 3.22369 3.22604 3.22693 3.23140 3.23343 3.23652 3.23949 3.24156 3.24491 3.24668 3.25104 3.25239 3.25428 3.25782 3.26027 3.26139 3.26798 3.26808 3.27225 3.27298 3.27570 3.27749 3.27911 3.28126 3.28832 3.28981 3.29359 3.29503 3.29856 3.29888 3.30356 3.30554 3.30795 3.31084 3.31569 3.31864 3.31991 3.32545 3.32609 3.32902 3.33045 3.33152 3.33214 3.33627 3.33790 3.34322 3.34497 3.34812 3.35050 3.35302 3.35462 3.35745 3.35947 3.36231 3.36455 3.36979 3.37230 3.37363 3.37722 3.37903 3.38388 3.38457 3.38850 3.39129 3.39389 3.39593 3.39955 3.40136 3.40576 3.40780 3.40990 3.41048 3.41595 3.41935 3.42181 3.42401 3.42659 3.42949 3.43020 3.43502 3.43859 3.44336 3.44452 3.44773 3.44888 3.45004 3.45281 3.45636 3.45837 3.45936 3.46138 3.46484 3.46621 3.46686 3.47412 3.47559 3.47762 3.48094 3.48271 3.48418 3.48613 3.48796 3.48964 3.49376 3.49451 3.49546 3.50167 3.50636 3.50717 3.50883 3.51365 3.51594 3.51805 3.51997 3.52152 3.52487 3.52767 3.53028 3.53638 3.53711 3.54002 3.54296 3.54551 3.54895 3.55675 3.55852 3.56137 3.56634 3.56944 3.57013 3.57463 3.57527 3.57725 3.58159 3.58442 3.58676 3.58845 3.58948 3.59549 3.60161 3.60225 3.60524 3.60890 3.61033 3.61809 3.62301 3.62513 3.62805 3.63359 3.63836 3.64049 3.64505 3.64817 3.65076 3.65496 3.65800 3.65944 3.66438 3.66530 3.66672 3.66817 3.67158 3.67282 3.67661 3.68021 3.68176 3.68457 3.68627 3.69086 3.69555 3.69754 3.69961 3.70221 3.70530 3.70904 3.71063 3.71450 3.71595 3.71743 3.72283 3.72753 3.73294 3.73485 3.73718 3.74431 3.74733 3.75162 3.76057 3.76607 3.76791 3.77196 3.77765 3.78057 3.78473 3.78621 3.79032 3.79457 3.79865 3.80259 3.80404 3.80607 3.80890 3.81663 3.81842 3.81959 3.82107 3.82820 3.83106 3.83358 3.83754 3.83993 3.84384 3.84635 3.84987 3.85236 3.85488 3.85689 3.86180 3.86629 3.86709 3.87244 3.87381 3.87822 3.88097 3.88507 3.88570 3.88881 3.89095 3.89657 3.90161 3.90543 3.90965 3.91144 3.91357 3.91641 3.91741 3.92115 3.92743 3.92786 3.93099 3.93259 3.93584 3.93977 3.94029 3.94367 3.94607 3.94983 3.95498 3.95805 3.96018 3.96285 3.96868 3.97117 3.97248 3.97548 3.97883 3.98102 3.98359 3.98488 3.98776 3.99535 3.99923 4.00055 4.00328 4.00991 4.01330 4.01664 4.01841 4.02245 4.02651 4.02904 4.03153 4.03426 4.03692 4.03792 4.04455 4.04653 4.05145 4.05685 4.05987 4.06290 4.06387 4.06555 4.06716 4.06996 4.07145 4.07379 4.07513 4.07656 4.07941 4.08044 4.08832 4.08957 4.09386 4.09461 4.09966 4.10066 4.10327 4.10438 4.10828 4.11134 4.11385 4.11514 4.11983 4.12265 4.12622 4.12764 4.13091 4.13144 4.13917 4.14257 4.14333 4.14595 4.14637 4.14785 4.14852 4.15318 4.15473 4.15685 4.16015 4.16136 4.16336 4.17079 4.17344 4.17498 4.17860 4.17989 4.18387 4.18904 4.19125 4.19297 4.19638 4.19935 4.20377 4.20892 4.21131 4.21652 4.21910 4.22178 4.22823 4.22878 4.23162 4.23480 4.23580 4.24267 4.24689 4.24936 4.25509 4.25833 4.26635 4.26893 4.27201 4.27466 4.27917 4.28354 4.28865 4.29172 4.29493 4.29838 4.29931 4.30214 4.30370 4.30846 4.31527 4.31616 4.32007 4.32468 4.32941 4.33213 4.33493 4.33909 4.34261 4.34672 4.34840 4.35446 4.35584 4.36495 4.36606 4.36872 4.37349 4.37648 4.38831 4.39470 4.39692 4.40335 4.40429 4.40932 4.41743 4.42132 4.42318 4.43112 4.43603 4.43729 4.44316 4.44959 4.45202 4.45899 4.46399 4.46626 4.47251 4.47627 4.47936 4.48372 4.49040 4.49322 4.49769 4.50017 4.50359 4.50578 4.50812 4.51334 4.51452 4.51611 4.51982 4.52415 4.53026 4.53042 4.53545 4.53600 4.54182 4.54599 4.54917 4.55191 4.55596 4.56084 4.56381 4.56723 4.56858 4.57452 4.58394 4.59056 4.59652 4.59816 4.60215 4.60712 4.60968 4.61565 4.61718 4.62331 4.62636 4.62890 4.63197 4.63310 4.63392 4.64316 4.64795 4.65268 4.65463 4.65669 4.65928 4.65959 4.66209 4.66413 4.66665 4.66830 4.66944 4.67670 4.68128 4.68750 4.68990 4.69181 4.69337 4.69847 4.70252 4.70701 4.71378 4.71653 4.72192 4.73027 4.73446 4.73955 4.74173 4.74526 4.74870 4.75387 4.75730 4.76334 4.77190 4.77597 4.77736 4.78222 4.78865 4.79048 4.79744 4.80236 4.80458 4.81182 4.82122 4.82844 4.83078 4.83558 4.83966 4.84998 4.85195 4.85501 4.86063 4.86224 4.86749 4.87318 4.87562 4.88055 4.88158 4.88612 4.88876 4.89240 4.89898 4.90425 4.90747 4.91024 4.91548 4.92066 4.92323 4.92742 4.93132 4.93329 4.94148 4.94194 4.94700 4.95205 4.95637 4.96557 4.97521 4.97833 4.98710 4.98937 4.99735 4.99810 5.00555 5.00727 5.01714 5.02241 5.02832 5.03487 5.03723 5.04402 5.04854 5.05350 5.05721 5.05878 5.06135 5.06510 5.06791 5.07552 5.07847 5.08033 5.08614 5.09099 5.09327 5.09609 5.10050 5.10207 5.10329 5.10841 5.11058 5.11530 5.11643 5.12153 5.12253 5.12464 5.12750 5.12805 5.13134 5.13607 5.14483 5.14827 5.15277 5.15476 5.15766 5.16142 5.16656 5.16988 5.17570 5.18022 5.18339 5.18745 5.19028 5.19510 5.19833 5.20118 5.20177 5.20500 5.20594 5.20893 5.21187 5.21748 5.22180 5.22305 5.22790 5.23115 5.23387 5.23698 5.24261 5.24515 5.25257 5.25443 5.25982 5.26432 5.27096 5.27400 5.27501 5.28446 5.28650 5.29523 5.29628 5.30534 5.31037 5.31811 5.32080 5.32507 5.32987 5.33170 5.33184 5.33479 5.33927 5.34032 5.34963 5.35764 5.36402 5.36743 5.37709 5.37981 5.38323 5.39284 5.39487 5.40831 5.41411 5.42362 5.42671 5.43091 5.43180 5.43837 5.44207 5.44482 5.44871 5.45217 5.45567 5.45893 5.46138 5.46387 5.47813 5.48565 5.48958 5.49273 5.49416 5.49598 5.50145 5.50488 5.50889 5.51241 5.51545 5.52077 5.52257 5.52493 5.52817 5.53500 5.53556 5.54140 5.54556 5.54763 5.55185 5.55769 5.56440 5.57038 5.57559 5.58111 5.58234 5.59801 5.60661 5.61354 5.62556 5.62922 5.64744 5.66028 5.66355 5.67341 5.67414 5.70282 5.70637 5.72086 5.72571 5.73056 5.74754 5.76789 5.78115 5.79997 5.81867 5.82312 5.85327 5.86373 5.87616 5.88043 5.92778 5.94065 5.95156 5.97180 5.98734 5.99747 6.01419 6.03799 6.04631 6.06051 6.07060 6.08099 6.09804 6.13821 6.17587 6.18801 6.24018 6.25040 6.26552 6.28452 6.30600 6.30882 6.32549 6.33562 6.35571 6.36432 6.37292 6.37581 6.40198 6.43863 6.44067 6.45981 6.49387 6.53067 6.55319 6.56580 6.60063 6.60201 6.61433 6.63302 6.66893 6.67328 6.67759 6.68959 6.69667 6.71478 6.75107 6.75243 6.76407 6.84687 6.85432 6.86661 6.87008 6.91488 6.92268 6.93781 6.94290 6.96717 6.98373 7.02196 7.03854 7.05754 7.09762 7.10306 7.15601 7.17378 7.25548 7.32027 7.32836 7.34995 21.91021 21.91991 21.93740 22.10956 22.17874 22.23126 22.24629 22.25008 22.31360 22.32834 22.33222 22.36785 22.37184 22.38305 22.39141 22.41410 22.42353 22.45174 22.46058 22.49384 22.51145 22.59811 22.66110 22.72320 22.72955 22.73410 22.74228 22.74540 22.77557 22.80329 22.81533 22.87692 22.89632 23.04739 23.12828 23.15007 31.82430 32.15725 42.29941 42.37897 42.46928 42.48294 42.49788 42.63829 42.71850 42.80957 106.66565 1-A. Mulliken charges: 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 Pd C O C C C C C H H C O O C H H C C H C H H H C C C C H C H C H H Na C H H H C H H H C H H C H H C O C H H H O C C C C H H H H H H H H H N C C H C O O H H C C C C H C H C H H O H 0.177680 0.403899 -0.421603 -0.187929 -0.188245 0.194545 -0.129962 -0.148221 0.245811 0.235158 0.345886 -0.430699 -0.461808 -0.391648 0.287338 0.246521 -0.259249 -0.065614 0.259852 -0.629902 0.226738 0.228056 0.238620 0.057676 -0.197463 -0.241819 -0.226709 0.234537 -0.212258 0.244323 -0.085392 0.248075 0.243958 0.744360 -0.549858 0.196387 0.174741 0.202684 -0.547056 0.175095 0.200226 0.198898 -0.562194 0.268617 0.292086 -0.356283 0.211345 0.241220 0.287024 -0.385916 -0.572991 0.203504 0.201877 0.145151 -0.215843 -0.108436 -0.522280 -0.520158 -0.520252 0.207344 0.206544 0.199954 0.200523 0.206703 0.203626 0.201067 0.204959 0.199658 -0.250632 -0.107299 0.183651 0.287402 -0.504884 -0.425204 -0.428163 0.262672 0.230034 -0.020405 -0.194061 -0.181567 -0.361350 0.243564 -0.286951 0.238657 0.269180 0.284811 0.233815 -0.321102 0.295361 -0.00000 -0.0679 -5.2086 0.0886 5.2098 -271.2934 -288.2416 -279.5802 6.7971 14.2274 2.1226 8.4116 -8.5365 0.1249 6.7971 14.2274 2.1226 -204.1172 -69.7652 -64.1152 47.1932 -82.4896 -108.0574 58.2782 -19.5288 23.5937 23.3730 -26672.8497 -7287.9496 -4952.9038 438.7361 214.9410 -44.4981 115.2275 33.1785 110.3990 -5562.8555 -5874.1932 -1896.5997 -23.6653 -66.0097 65.7303 (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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-EXP-3-11 GFERNAN 2024-10-01T00:00:00.000 0 SMD(2-propanol)-MN15/Def2-TZVPP//MN15/BS1 0 1 Version=ES64L-G16RevC.01 State=1-A HF=-2342.2326553 RMSD=2.184e-09 Dipole=0.2606816,-2.0330234,0.0101838 Quadrupole=8.3549569,-7.3411409,-1.013816,-3.1904326,10.3476902,0.0203487 PG=C01 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