Gaussian 16 GINC-IRENE3376 ZOUBRITL MeQHBF2 TS1 ESP ES64L-G16RevC.01 3-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FTS # opt=(ReadFC,TS,NoEigenTest,NoFreeze,MaxStep=4) freq=(ReadFC) wb97xd/genECP scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,CHelpG) optcyc=300 scfcyc=300 geom=check guess=tcheck 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.8600064 AuxInfo=1/0/N:1,2,4,8,9,10,7,6,5/E:(5,6)/CRV:2.3,3.3,4.4,8.2/rA:15nCC3HC3NN2NB4FFHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s4;s8;s8;s7;s8;s1;s1;s1;/rC:1.6022,-.0725,-.0604;-.255,-1.6241,.6717;.4055,-2.3721,1.0763;-1.6212,-1.5338,.5868;.2163,-.4885,.0968;-.7641,.2895,-.3326;-1.8509,-.3527,-.0307;-3.0424,-2.2172,.8978;-3.3771,-3.3298,.17;-3.4379,-2.2759,2.2092;-3.1643,-.4995,.0056;-3.8454,-1.1419,.3182;2.1606,-.8579,-.5678;1.6081,.8334,-.6613;2.0388,.1275,.9177; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=MeQHBF2_TS1_ESP.log nprocshared=64 mem=30GB oldchk=/ccc/work/cont003/gen7343/zoubritl/TriazoleFLP/QHBF2/TS1/MeIM_TS1.chk chk=MeQHBF2_TS1_ESP.chk # opt=(ReadFC,TS,NoEigenTest,NoFreeze,MaxStep=4) freq=(ReadFC) wb97xd/ 1/5=1,6=300,8=4,10=3,11=1,18=20,26=3,29=2002,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 6/15=8,20=3,28=1,96=20/1,2 7/30=1/1,2,3,16 1/5=1,6=300,8=4,11=1,18=20,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,14=-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 1/5=1,6=300,8=4,11=1,18=20,26=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 MeQHBF2 TS1 ESP Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "MeQHBF2_TS1_ESP.chk" Charge = 0 Multiplicity = 1 Berny optimization. Berny optimization. saddle point Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. -0.04938 0.00015 0.00257 0.00396 0.00894 0.01052 0.01626 0.02427 0.04485 0.04906 0.05278 0.05440 0.06010 0.06029 0.07929 0.09277 0.10324 0.11548 0.12936 0.13550 0.14290 0.15001 0.18020 0.19918 0.21364 0.23654 0.25863 0.30522 0.32821 0.34756 0.35072 0.35815 0.37162 0.38102 0.38752 0.40111 0.47265 0.50934 0.58552 8.349373276e-12 0.00000000e+00 Linear search 1 2 0.00017796 0.00000003 0.00000003 0.00000000 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 A26 A27 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 D31 D32 D33 D34 2.75059 2.05811 2.05442 2.05901 2.03473 2.59242 2.56485 2.55572 3.03752 2.50051 2.45280 2.49834 2.59067 2.59076 2.76252 1.86523 1.90965 1.87857 1.91462 1.91838 1.92320 1.91887 2.31832 2.12639 1.83847 1.82853 2.56920 1.88545 2.23377 2.09717 1.95214 1.82756 1.97807 1.63002 2.67510 2.04677 2.04687 1.66714 1.98515 1.82599 1.82586 2.44419 1.79798 0.94965 -2.20881 3.03370 -0.12477 -1.16204 1.96268 -3.14071 -0.00214 -0.00032 3.13825 -0.01620 3.14111 3.12643 0.00056 -0.00000 3.13956 -3.13987 -0.00031 -1.22616 1.23204 -3.13871 1.91236 -1.91263 -0.00020 -3.12782 -0.00055 0.00034 -3.13676 0.00147 3.13893 0.00078 -2.09472 2.09636 -0.00168 -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 -0.00000 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 0.00000 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 -0.00005 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00000 -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 0.00047 0.00053 0.00049 0.00055 0.00048 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00006 0.00000 0.00006 -0.00000 -0.00000 0.00002 -0.00000 0.00001 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00005 -0.00000 0.00000 -0.00004 0.00002 0.00006 0.00003 0.00003 0.00003 -0.00004 -0.00005 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00000 -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 0.00047 0.00053 0.00049 0.00055 0.00048 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00006 0.00000 0.00006 -0.00000 -0.00000 0.00002 -0.00000 0.00001 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00005 -0.00000 0.00000 -0.00004 0.00002 0.00006 0.00003 0.00003 0.00003 -0.00004 2.75054 2.05810 2.05442 2.05900 2.03473 2.59242 2.56486 2.55572 3.03752 2.50051 2.45280 2.49834 2.59067 2.59076 2.76252 1.86523 1.90966 1.87859 1.91461 1.91839 1.92320 1.91886 2.31832 2.12639 1.83847 1.82853 2.56921 1.88544 2.23376 2.09718 1.95214 1.82756 1.97807 1.63002 2.67509 2.04677 2.04688 1.66714 1.98515 1.82599 1.82586 2.44419 1.79798 0.95012 -2.20828 3.03419 -0.12422 -1.16156 1.96322 -3.14071 -0.00214 -0.00032 3.13825 -0.01614 3.14111 3.12649 0.00056 -0.00001 3.13958 -3.13988 -0.00029 -1.22618 1.23201 -3.13874 1.91233 -1.91266 -0.00023 -3.12787 -0.00055 0.00034 -3.13680 0.00149 3.13899 0.00082 -2.09469 2.09640 -0.00171 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000002 0.000793 0.000178 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.970064e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 1 2 2 2 4 4 5 6 7 8 8 8 11 5 13 14 15 3 4 5 7 8 6 7 11 9 10 12 12 1.4555 1.0891 1.0872 1.0896 1.0767 1.3718 1.3573 1.3524 1.6074 1.3232 1.298 1.3221 1.3709 1.371 1.4619 0.987 -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 A26 A27 5 5 5 13 13 14 3 3 4 2 2 7 1 1 2 5 4 4 6 4 4 4 9 9 10 7 8 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 11 12 13 14 15 14 15 15 4 5 5 7 8 8 2 6 6 7 6 11 11 9 10 12 10 12 12 12 11 109.415 107.6343 109.6994 109.9153 110.191 109.9434 132.8301 121.8332 105.3366 104.7673 147.2045 108.0281 127.9853 120.1592 111.8495 104.7117 113.3349 93.3931 153.2717 117.2715 117.2773 95.5202 113.7409 104.6216 104.6139 140.0419 103.0166 -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 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 D31 D32 D33 13 13 14 14 15 15 3 3 5 5 3 3 4 4 2 2 8 8 2 2 2 7 7 7 1 2 5 5 4 6 4 9 10 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 7 7 8 8 8 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 7 7 11 11 12 12 12 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 11 6 11 9 10 12 9 10 12 7 7 4 11 12 12 11 11 11 54.411 -126.5558 173.8181 -7.1487 -66.5799 112.4533 -179.9495 -0.1228 -0.0184 179.8082 -0.9282 179.9724 179.1314 0.0319 -0.0003 179.8837 -179.9015 -0.0176 -70.2536 70.5908 -179.835 109.5702 -109.5855 -0.0113 -179.2108 -0.0317 0.0193 -179.7232 0.0845 179.8476 0.0449 -120.0189 120.1127 -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|-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 6 No pseudopotential on this center. 3 1 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 7 No pseudopotential on this center. 8 5 No pseudopotential on this center. 9 9 No pseudopotential on this center. 10 9 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 15 15 15 1.00e+00 60 F 0.000000 2.528347 0.000000 2.830622 1.076732 0.000000 3.597875 1.371849 2.247151 0.000000 1.455548 1.357262 2.131466 2.170039 0.000000 2.409310 2.220326 3.230662 2.214593 1.323213 0.000000 3.464609 2.157974 3.224061 1.352428 2.075556 1.297965 0.000000 5.204880 2.858827 3.455972 1.607385 3.774819 3.603947 2.399647 0.000000 5.954561 3.592871 4.005765 2.546083 4.581563 4.492209 3.351540 1.370924 0.000000 5.950507 3.594397 4.007961 2.546198 4.583649 4.493468 3.351760 1.370970 2.296164 0.000000 4.786064 3.189431 4.170837 1.946426 3.381812 2.549089 1.322067 1.939400 2.843026 2.843601 0.000000 5.564497 3.639885 4.489757 2.274383 4.119854 3.459314 2.173152 1.461865 2.242385 2.242304 0.987036 0.000000 1.089106 2.821074 2.841922 4.011510 2.087742 3.150564 4.078745 5.573829 6.109103 6.408246 5.367683 6.077675 0.000000 1.087151 3.359639 3.839396 4.193994 2.063798 2.455813 3.710646 5.776179 6.547922 6.585528 4.999676 5.882299 1.781762 0.000000 1.089579 2.896581 2.990169 4.033015 2.091648 3.073428 4.032367 5.596196 6.468710 6.118723 5.319534 6.049376 1.786755 1.782457 0.000000 4.2853180 0.8358988 0.8162601 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.8600064 AuxInfo=1/0/N:1,2,4,8,9,10,7,6,5/E:(5,6)/CRV:2.3,3.3,4.4,8.2/rA:15nCC3HC3NN2NB4FFHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s4;s8;s8;s7;s8;s1;s1;s1;/rC:1.6022,-.0725,-.0604;-.255,-1.6241,.6717;.4055,-2.3721,1.0763;-1.6212,-1.5338,.5868;.2163,-.4885,.0968;-.7641,.2895,-.3326;-1.8509,-.3527,-.0307;-3.0424,-2.2172,.8978;-3.3771,-3.3298,.17;-3.4379,-2.2759,2.2092;-3.1643,-.4995,.0056;-3.8454,-1.1419,.3182;2.1606,-.8579,-.5678;1.6081,.8334,-.6613;2.0388,.1275,.9177; 0.000000 2.528347 0.000000 2.830622 1.076732 0.000000 3.597875 1.371849 2.247151 0.000000 1.455548 1.357262 2.131466 2.170039 0.000000 2.409310 2.220326 3.230662 2.214593 1.323213 0.000000 3.464609 2.157974 3.224061 1.352428 2.075556 1.297965 0.000000 5.204880 2.858827 3.455972 1.607385 3.774819 3.603947 2.399647 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-0.01097 0.00716 0.00472 0.00165 0.27039 0.47517 0.03241 -0.00480 0.00596 0.00897 0.00718 0.26931 0.46798 0.02022 0.00326 0.00298 0.01133 0.00785 0.27040 0.47406 0.02357 -0.00763 0.00485 0.00537 0.01181 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C C H C N N N B F F H H H H H -0.389305 -0.391346 0.252055 -0.383505 0.242232 -0.325742 0.067698 0.262307 -0.108236 -0.108085 0.309367 -0.066790 0.204721 0.217060 0.217568 -0.00000 alpha 30 31 32 33 34 35 36 37 38 39 O O O O O V V V V V -0.456237 -0.440248 -0.413282 -0.382091 -0.373172 0.024151 0.034285 0.057277 0.061892 0.068612 2.297920 2.153179 1.706474 1.922912 1.476544 1.803695 0.148480 0.141266 0.176357 0.674510 5.050872530233D+02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.7564 2.3441 -0.9676 8.1605 -64.6038 -63.7793 -57.2098 -17.1975 7.4185 3.1717 -2.7395 -1.9150 4.6545 -17.1975 7.4185 3.1717 274.1382 230.8263 -82.1416 127.8465 122.1221 -49.9081 92.2474 74.6962 -27.5494 -18.0897 -1749.6698 -1063.4355 -305.0138 -679.3714 284.2451 -652.6993 165.2557 242.1130 191.2989 -601.8994 -374.0155 -220.4892 115.3323 101.3194 -203.2944 0 -506.7343584 1.17E-9 3.435E-6 -2.0367407,-1.4237528,3.4604934,-12.7859502,5.515445,2.3580723 C01 [X(C3H6B1F2N3)] 3.0516086 0.9222516 -0.3806747 -0.000012473 -0.000004896 0.000003906 0.000000986 0.000000537 0.000000829 -0.000000310 0.000000059 0.000001257 -0.000000487 -0.000000058 -0.000000100 0.000014155 0.000003348 -0.000000956 0.000001927 -0.000000156 0.000001059 0.000001316 -0.000000696 -0.000001476 0.000000359 -0.000001074 -0.000002130 0.000000857 -0.000000929 -0.000002524 -0.000001346 -0.000000957 -0.000002638 -0.000000584 -0.000001530 -0.000002277 0.000000090 -0.000000178 -0.000002483 -0.000003360 0.000002878 0.000005130 0.000001741 0.000002936 0.000002607 -0.000002872 0.000000714 -0.000000204 126.8600064 AuxInfo=1/0/N:1,2,4,8,9,10,7,6,5/E:(5,6)/CRV:2.3,3.3,4.4,8.2/rA:15nCC3HC3NN2NB4FFHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s4;s8;s8;s7;s8;s1;s1;s1;/rC:1.6022,-.0725,-.0604;-.255,-1.6241,.6717;.4055,-2.3721,1.0763;-1.6212,-1.5338,.5868;.2163,-.4885,.0968;-.7641,.2895,-.3326;-1.8509,-.3527,-.0307;-3.0424,-2.2172,.8978;-3.3771,-3.3298,.17;-3.4379,-2.2759,2.2092;-3.1643,-.4995,.0056;-3.8454,-1.1419,.3182;2.1606,-.8579,-.5678;1.6081,.8334,-.6613;2.0388,.1275,.9177; Gaussian 16 RwB97XD Gen 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 0 126.8600064 AuxInfo=1/0/N:1,2,4,8,9,10,7,6,5/E:(5,6)/CRV:2.3,3.3,4.4,8.2/rA:15nCC3HC3NN2NB4FFHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s4;s8;s8;s7;s8;s1;s1;s1;/rC:1.6022,-.0725,-.0604;-.255,-1.6241,.6717;.4055,-2.3721,1.0763;-1.6212,-1.5338,.5868;.2163,-.4885,.0968;-.7641,.2895,-.3326;-1.8509,-.3527,-.0307;-3.0424,-2.2172,.8978;-3.3771,-3.3298,.17;-3.4379,-2.2759,2.2092;-3.1643,-.4995,.0056;-3.8454,-1.1419,.3182;2.1606,-.8579,-.5678;1.6081,.8334,-.6613;2.0388,.1275,.9177; MeQHBF2 TS1 ESP Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 0.000000 2.528347 0.000000 2.830622 1.076732 0.000000 3.597875 1.371849 2.247151 0.000000 1.455548 1.357262 2.131466 2.170039 0.000000 2.409310 2.220326 3.230662 2.214593 1.323213 0.000000 3.464609 2.157974 3.224061 1.352428 2.075556 1.297965 0.000000 5.204880 2.858827 3.455972 1.607385 3.774819 3.603947 2.399647 0.000000 5.954561 3.592871 4.005765 2.546083 4.581563 4.492209 3.351540 1.370924 0.000000 5.950507 3.594397 4.007961 2.546198 4.583649 4.493468 3.351760 1.370970 2.296164 0.000000 4.786064 3.189431 4.170837 1.946426 3.381812 2.549089 1.322067 1.939400 2.843026 2.843601 0.000000 5.564497 3.639885 4.489757 2.274383 4.119854 3.459314 2.173152 1.461865 2.242385 2.242304 0.987036 0.000000 1.089106 2.821074 2.841922 4.011510 2.087742 3.150564 4.078745 5.573829 6.109103 6.408246 5.367683 6.077675 0.000000 1.087151 3.359639 3.839396 4.193994 2.063798 2.455813 3.710646 5.776179 6.547922 6.585528 4.999676 5.882299 1.781762 0.000000 1.089579 2.896581 2.990169 4.033015 2.091648 3.073428 4.032367 5.596196 6.468710 6.118723 5.319534 6.049376 1.786755 1.782457 0.000000 4.2853180 0.8358988 0.8162601 PT34.800S Wed Mar 3 12:07:32 2021 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] GINC-IRENE3376 ZOUBRITL 2021-03-03T00:00:00.000 0 MeQHBF2 TS1 ESP 0 1 Version=ES64L-G16RevC.01 HF=-506.7343584 RMSD=1.170e-09 RMSF=3.435e-06 Dipole=3.0516086,0.9222516,-0.3806747 Quadrupole=-2.0367407,-1.4237528,3.4604934,-12.7859502,5.515445,2.3580723 PG=C01 [X(C3H6B1F2N3)] NImag=0 0.00001247,0.00000490,-0.00000391,-0.00000099,-0.00000054,-0.00000083,0.00000031,-0.00000006,-0.00000126,0.00000049,0.00000006,0.00000010,-0.00001415,-0.00000335,0.00000096,-0.00000193,0.00000016,-0.00000106,-0.00000132,0.00000070,0.00000148,-0.00000036,0.00000107,0.00000213,-0.00000086,0.00000093,0.00000252,0.00000135,0.00000096,0.00000264,0.00000058,0.00000153,0.00000228,-0.00000009,0.00000018,0.00000248,0.00000336,-0.00000288,-0.00000513,-0.00000174,-0.00000294,-0.00000261,0.00000287,-0.00000071,0.00000020 0 1.6022411866 -0.0725079654 -0.0603760315 0 -0.2549526165 -1.6241185915 0.6716566052 0 0.4054605517 -2.3721020089 1.0762884154 0 -1.6211921791 -1.5337906361 0.5867999998 0 0.2162877768 -0.4885026401 0.0967917257 0 -0.7641036285 0.2895284336 -0.3326183365 0 -1.8508929353 -0.3526846005 -0.0306849631 0 -3.0424216611 -2.2172312426 0.8977714584 0 -3.377085091 -3.3298095015 0.1700327833 0 -3.4378590131 -2.2759442904 2.2091606338 0 -3.1642776069 -0.4995303999 0.005623842 0 -3.8453951906 -1.141883105 0.3181957509 0 2.1606414997 -0.8579054627 -0.5678121252 0 1.608055875 0.8334188016 -0.6613421424 0 2.0388424425 0.1275001291 0.9176620644 Gaussian 16 GINC-IRENE3576 ZOUBRITL MeIM TS1 ES64L-G16RevC.01 1-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FTS # opt=(Calcfc,ts,maxstep=6,noeigentest) freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20) optcyc=300 scfcyc=300 126.8600064 0 1 AuxInfo=1/0/N:1,2,4,8,9,10,7,6,5/E:(5,6)/CRV:2.3,3.3,4.4,8.2/rA:15nCC3HC3NN2NB4FFHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s4;s8;s8;s7;s8;s1;s1;s1;/rC:1.5822,-.0787,-.0665;-.2516,-1.6095,.6954;.4133,-2.3456,1.1131;-1.6152,-1.53,.5931;.2173,-.4738,.1114;-.7683,.2938,-.3434;-1.8464,-.3569,-.0414;-3.0394,-2.2153,.8981;-3.3552,-3.341,.1837;-3.4427,-2.2574,2.2079;-3.1513,-.5047,-.0187;-3.8357,-1.1556,.2972;2.0994,-.8267,-.6304;1.6183,.8527,-.5921;2.0487,.0331,.8899; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=MeIM_TS1.log nprocshared=64 mem=30GB chk=MeIM_TS1.chk # opt=(Calcfc,ts,maxstep=6,noeigentest) freq wb97xd/genecp scrf=(solve 1/5=1,6=300,8=6,10=4,11=1,18=20,26=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=2,72=13,74=-58,140=1/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/28=1,96=20/1 7/10=1,25=1,30=1/1,2,3,16 1/5=1,6=300,8=6,10=4,11=1,18=20,26=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 1/5=1,6=300,8=6,11=1,18=20,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 MeIM TS1 Add virtual bond connecting atoms H12 and H11 Dist= 1.88D+00. Add virtual bond connecting atoms H11 and N7 Dist= 2.48D+00. Add virtual bond connecting atoms H12 and B8 Dist= 2.75D+00. Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 1 2 2 2 4 4 5 6 7 8 8 8 11 5 13 14 15 3 4 5 7 8 6 7 11 9 10 12 12 1.432 1.07 1.07 1.07 1.0763 1.3698 1.3604 1.3536 1.6096 1.3295 1.295 1.3135 1.3701 1.3711 1.4554 0.9959 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 A26 A27 5 5 5 13 13 14 3 3 4 2 2 7 1 1 2 5 4 4 6 4 4 4 9 9 10 7 8 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 11 12 13 14 15 14 15 15 4 5 5 7 8 8 2 6 6 7 6 11 11 9 10 12 10 12 12 12 11 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 133.124 121.6462 105.2294 104.7886 147.3516 107.8597 127.7491 120.3178 111.9196 104.3157 113.7463 93.6746 152.579 117.0624 117.0245 95.5039 113.8892 104.8808 104.8232 139.6147 103.3469 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 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 D31 D32 D33 D34 13 13 14 14 15 15 3 3 5 5 3 3 4 4 2 2 8 8 2 2 2 7 7 7 1 2 5 5 4 6 4 9 10 7 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 7 7 8 8 8 11 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 7 7 11 11 12 12 12 12 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 11 6 11 9 10 12 9 10 12 7 7 4 11 12 12 11 11 11 8 58.0217 -120.5279 178.0217 -0.5279 -61.9783 119.4721 -179.7935 0.3755 -0.0068 -179.8377 1.0491 179.6995 -178.7681 -0.1177 0.1345 -179.9447 -179.9613 -0.0405 -70.253 70.1989 179.9341 109.9186 -109.6294 0.1058 178.9584 0.1945 -0.2025 179.9692 -0.1051 179.7374 -0.1385 -120.0415 119.7088 0.188 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|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. saddle point Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.04999 0.00022 0.00255 0.00401 0.00910 0.01102 0.01642 0.02445 0.04572 0.05045 0.05319 0.05419 0.06076 0.06146 0.07980 0.09352 0.10320 0.11478 0.13001 0.13785 0.14287 0.15355 0.18402 0.20162 0.21215 0.23634 0.25702 0.30656 0.33230 0.38056 0.38411 0.38642 0.38811 0.39047 0.39158 0.41158 0.46780 0.51090 0.58975 6.625842236e-12 0.00000000e+00 Linear search 1 2 0.00012191 0.00000002 0.00000002 0.00000000 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 A26 A27 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 D31 D32 D33 D34 2.75059 2.05811 2.05442 2.05901 2.03473 2.59242 2.56485 2.55572 3.03752 2.50051 2.45280 2.49834 2.59067 2.59076 2.76252 1.86523 1.90965 1.87857 1.91462 1.91838 1.92320 1.91887 2.31832 2.12639 1.83847 1.82853 2.56920 1.88545 2.23377 2.09717 1.95214 1.82756 1.97807 1.63002 2.67510 2.04677 2.04687 1.66714 1.98515 1.82599 1.82586 2.44419 1.79798 0.94965 -2.20881 3.03370 -0.12477 -1.16204 1.96268 -3.14071 -0.00214 -0.00032 3.13825 -0.01620 3.14111 3.12643 0.00056 -0.00000 3.13956 -3.13987 -0.00031 -1.22616 1.23204 -3.13871 1.91236 -1.91263 -0.00020 -3.12782 -0.00055 0.00034 -3.13676 0.00147 3.13893 0.00078 -2.09472 2.09636 -0.00168 -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 -0.00000 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 0.00000 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 -0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00002 -0.00000 0.00001 -0.00000 -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 0.00032 0.00037 0.00033 0.00038 0.00032 0.00037 0.00000 -0.00000 0.00000 -0.00000 0.00005 0.00000 0.00005 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00004 -0.00000 0.00000 -0.00002 0.00001 0.00004 0.00003 0.00003 0.00003 -0.00003 -0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00002 -0.00000 0.00001 -0.00000 -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 0.00032 0.00037 0.00033 0.00038 0.00032 0.00037 0.00000 -0.00000 0.00000 -0.00000 0.00005 0.00000 0.00005 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00004 -0.00000 0.00000 -0.00002 0.00001 0.00004 0.00003 0.00003 0.00003 -0.00003 2.75054 2.05810 2.05442 2.05900 2.03473 2.59242 2.56486 2.55572 3.03752 2.50051 2.45280 2.49834 2.59067 2.59076 2.76252 1.86523 1.90965 1.87859 1.91461 1.91839 1.92319 1.91886 2.31832 2.12639 1.83847 1.82853 2.56921 1.88544 2.23376 2.09717 1.95214 1.82756 1.97807 1.63002 2.67509 2.04677 2.04688 1.66714 1.98515 1.82599 1.82586 2.44419 1.79798 0.94997 -2.20845 3.03403 -0.12438 -1.16172 1.96305 -3.14071 -0.00215 -0.00032 3.13824 -0.01615 3.14111 3.12648 0.00056 -0.00001 3.13957 -3.13987 -0.00029 -1.22617 1.23202 -3.13873 1.91234 -1.91265 -0.00022 -3.12786 -0.00055 0.00034 -3.13679 0.00149 3.13897 0.00081 -2.09469 2.09639 -0.00171 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000002 0.000543 0.000122 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.073345e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 1 2 2 2 4 4 5 6 7 8 8 8 11 5 13 14 15 3 4 5 7 8 6 7 11 9 10 12 12 1.4555 1.0891 1.0872 1.0896 1.0767 1.3718 1.3573 1.3524 1.6074 1.3232 1.298 1.3221 1.3709 1.371 1.4619 0.987 -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 A26 A27 5 5 5 13 13 14 3 3 4 2 2 7 1 1 2 5 4 4 6 4 4 4 9 9 10 7 8 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 11 12 13 14 15 14 15 15 4 5 5 7 8 8 2 6 6 7 6 11 11 9 10 12 10 12 12 12 11 109.415 107.6343 109.6994 109.9153 110.191 109.9434 132.8301 121.8332 105.3366 104.7673 147.2045 108.0281 127.9853 120.1592 111.8495 104.7117 113.3349 93.3931 153.2717 117.2715 117.2773 95.5202 113.7409 104.6216 104.6139 140.0419 103.0166 -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 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 D31 D32 D33 13 13 14 14 15 15 3 3 5 5 3 3 4 4 2 2 8 8 2 2 2 7 7 7 1 2 5 5 4 6 4 9 10 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 7 7 8 8 8 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 7 7 11 11 12 12 12 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 11 6 11 9 10 12 9 10 12 7 7 4 11 12 12 11 11 11 54.411 -126.5558 173.8181 -7.1487 -66.5799 112.4533 -179.9495 -0.1228 -0.0184 179.8082 -0.9282 179.9724 179.1314 0.0319 -0.0003 179.8837 -179.9015 -0.0176 -70.2536 70.5908 -179.835 109.5702 -109.5855 -0.0113 -179.2108 -0.0317 0.0193 -179.7232 0.0845 179.8476 0.0449 -120.0189 120.1127 -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|-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 6 No pseudopotential on this center. 3 1 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 7 No pseudopotential on this center. 8 5 No pseudopotential on this center. 9 9 No pseudopotential on this center. 10 9 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on 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0.00413 0.00125 -0.00009 -0.00151 -0.00956 0.00121 0.00195 0.00777 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 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 3 H 1S 2S 3S 4S 5PX 5PY 5PZ 4 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 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 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 7 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 8 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 9 F 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 10 F 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 11 H 1S 2S 3S 4S 5PX 5PY 5PZ 12 H 1S 2S 3S 4S 5PX 5PY 5PZ 13 H 1S 2S 3S 4S 5PX 5PY 5PZ 14 H 1S 2S 3S 4S 5PX 5PY 5PZ 15 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 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 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|3 H 1S|2S|3S|4S|5PX|5PY|5PZ|4 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|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 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|7 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|8 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|9 F 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|10 F 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|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10422 0.88486 0.18247 0.23482 0.23668 0.73914 0.45491 0.55205 0.55666 0.47033 0.12444 0.32670 0.32810 0.11306 -0.00419 0.00481 0.01080 0.00967 0.01396 0.00846 0.01570 0.01118 1.10440 0.88461 0.24075 0.20523 0.19392 0.75511 0.53357 0.47758 0.47867 0.49573 0.19497 0.16431 0.29966 0.21367 0.05458 0.00795 0.01253 0.00805 0.01422 0.01165 0.01762 0.02291 0.26806 0.48007 0.01162 -0.03854 0.00806 0.01024 0.00776 1.10448 0.88455 0.24773 0.20696 0.17923 0.76665 0.54842 0.49168 0.45457 0.50758 0.16064 0.19430 0.28933 -0.00663 0.15276 0.07651 0.04585 0.00973 0.01165 0.01300 0.02418 0.01574 1.09540 0.89598 0.25443 0.25862 0.27484 0.87405 0.59017 0.59715 0.62709 0.59642 0.28188 0.33041 0.46470 -0.23926 -0.05467 -0.07883 -0.04660 0.00766 0.00988 0.00698 0.01422 0.01520 1.09593 0.89541 0.20695 0.28169 0.24462 0.93410 0.50283 0.63161 0.56295 0.82166 0.10568 0.31401 0.37273 0.06669 0.13909 0.05907 0.01629 0.00725 0.01413 0.00784 0.00916 0.02158 1.09559 0.89574 0.27348 0.25112 0.24647 0.89516 0.62479 0.57744 0.57172 0.70322 0.31953 0.29421 0.43181 -0.42918 0.21634 -0.06012 -0.01991 0.00696 0.00782 0.00669 0.01432 0.01239 1.13263 0.85483 0.15070 0.14087 0.15295 0.62695 0.35598 0.31886 0.30780 0.16730 0.05723 0.10084 0.12495 -0.09063 0.02348 0.00541 0.00465 0.07836 0.05565 0.07870 0.04430 0.04935 1.07784 0.91687 0.40946 0.37236 0.39882 1.07545 0.81220 0.76141 0.79908 0.87455 0.61976 0.50166 0.57896 -0.16502 0.03001 -0.00044 0.04235 0.00047 0.00029 0.00130 0.00089 0.00068 1.07784 0.91687 0.40746 0.41142 0.36171 1.07547 0.80936 0.81540 0.74768 0.87471 0.61393 0.62631 0.46096 -0.16458 0.02939 0.03386 0.00906 0.00175 0.00101 0.00070 0.00009 0.00008 0.18856 0.42967 0.00958 0.00173 0.03491 0.01537 0.00619 0.25734 0.60719 0.20475 -0.01177 0.00706 0.00467 0.00170 0.27655 0.47339 0.02489 -0.00782 0.00581 0.00895 0.00797 0.27449 0.46688 0.01675 0.00441 0.00317 0.01209 0.00758 0.27660 0.47349 0.02315 -0.00791 0.00535 0.00552 0.01182 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C C H C N N N B F F H H H H H -0.378846 -0.391689 0.252722 -0.378934 0.224260 -0.311259 0.064415 0.258840 -0.108955 -0.110472 0.313984 -0.070936 0.210269 0.214627 0.211975 -0.00000 7.7578 2.3993 -0.9959 8.1812 -64.8501 -63.9212 -57.1659 -17.3156 7.6317 3.1723 -2.8710 -1.9421 4.8132 -17.3156 7.6317 3.1723 274.6691 231.4164 -82.5056 128.0021 122.2854 -50.8182 92.4447 74.0787 -27.6469 -18.4844 -1744.4320 -1064.1675 -306.6360 -676.9454 287.2897 -651.4497 166.2561 242.5164 191.6037 -599.7177 -373.5113 -219.4134 116.1592 101.8201 -203.1105 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=912311893. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 42 vectors produced by pass 0 Test12= 1.46D-14 2.08D-09 XBig12= 1.22D-01 9.09D-02. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 1.46D-14 2.08D-09 XBig12= 1.24D-02 3.02D-02. 42 vectors produced by pass 2 Test12= 1.46D-14 2.08D-09 XBig12= 3.72D-04 3.97D-03. 42 vectors produced by pass 3 Test12= 1.46D-14 2.08D-09 XBig12= 4.18D-06 5.31D-04. 42 vectors produced by pass 4 Test12= 1.46D-14 2.08D-09 XBig12= 3.89D-08 3.89D-05. 42 vectors produced by pass 5 Test12= 1.46D-14 2.08D-09 XBig12= 3.00D-10 1.77D-06. 41 vectors produced by pass 6 Test12= 1.46D-14 2.08D-09 XBig12= 1.92D-12 1.66D-07. 19 vectors produced by pass 7 Test12= 1.46D-14 2.08D-09 XBig12= 9.79D-15 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 312 with 42 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 89.351 4.435 82.604 -0.869 -14.423 62.837 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 6 6 1 6 7 7 7 5 9 9 1 1 1 1 1 0.003898099 -0.000389021 0.001149122 0.001043232 0.003751691 -0.001995993 -0.000003392 -0.000314908 0.000249048 -0.002009225 0.000487535 0.000113608 -0.016091549 -0.001205947 -0.001456459 0.004743588 -0.004212604 0.002769672 -0.004670086 -0.001563669 0.000616279 0.000462339 0.001647868 -0.000394268 -0.000367952 -0.001007385 -0.000265607 -0.000256818 -0.000359975 0.000500542 0.002025299 0.000810701 -0.000407682 -0.000366715 -0.000736190 0.000384313 0.007056288 -0.009487365 -0.007813590 -0.002087861 0.010568497 -0.005991328 0.006624753 0.002010771 0.012542345 0.016091549 0.004579844 9 -506.734358350 PT30979.600S Mon Mar 1 14:04:02 2021 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 6 7 8 9 10 C C C N N N B F F 0.258026 -0.138967 -0.378934 0.224260 -0.311259 0.378399 0.187904 -0.108955 -0.110472 -0.00000 -10.35670 -10.35334 -10.32226 -6.93841 -1.29499 -1.26580 -1.25734 -1.06349 -0.95206 -0.87768 -0.77419 -0.73060 -0.67653 -0.63472 -0.62375 -0.60065 -0.58259 -0.57015 -0.54925 -0.53834 -0.53296 -0.51894 -0.49024 -0.47373 -0.45624 -0.44025 -0.41328 -0.38209 -0.37317 0.02415 0.03429 0.05728 0.06189 0.06861 0.07878 0.08097 0.08322 0.08916 0.09295 0.10876 0.11681 0.11866 0.13838 0.13946 0.14692 0.15586 0.16185 0.17093 0.17901 0.18169 0.19508 0.19640 0.20098 0.22097 0.22500 0.23392 0.23523 0.24343 0.26331 0.26807 0.27164 0.27833 0.28512 0.29621 0.30045 0.30708 0.31996 0.32694 0.33161 0.35024 0.35509 0.37492 0.37862 0.38504 0.38909 0.40170 0.41062 0.41801 0.43802 0.44723 0.45767 0.46716 0.47400 0.49835 0.50182 0.52642 0.54134 0.55661 0.56201 0.56431 0.57819 0.60354 0.61615 0.63468 0.65443 0.67187 0.69056 0.69712 0.69907 0.71101 0.73336 0.75412 0.76062 0.81803 0.84010 0.86040 0.86516 0.87992 0.89236 0.89630 0.92828 0.94407 0.97350 0.99114 0.99424 1.04606 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3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 7 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 8 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 9 F 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 10 F 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 11 H 1S 2S 3S 4S 5PX 5PY 5PZ 12 H 1S 2S 3S 4S 5PX 5PY 5PZ 13 H 1S 2S 3S 4S 5PX 5PY 5PZ 14 H 1S 2S 3S 4S 5PX 5PY 5PZ 15 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 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 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|3 H 1S|2S|3S|4S|5PX|5PY|5PZ|4 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|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 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|7 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|8 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|9 F 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|10 F 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|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10433 0.88494 0.17706 0.22981 0.23281 0.74076 0.44847 0.54584 0.55236 0.49232 0.12912 0.32555 0.33971 0.11894 -0.00444 -0.00065 0.01533 0.00972 0.01221 0.00890 0.01473 0.01148 1.10439 0.88462 0.24011 0.20669 0.19346 0.75490 0.53304 0.47909 0.47811 0.49505 0.19282 0.16460 0.30131 0.20887 0.05875 0.00581 0.01511 0.00805 0.01400 0.01166 0.01771 0.02318 0.26804 0.48021 0.01265 -0.03900 0.00800 0.01038 0.00766 1.10448 0.88456 0.24727 0.20775 0.17916 0.76624 0.54802 0.49256 0.45478 0.50698 0.16150 0.19213 0.29284 -0.00826 0.15749 0.07749 0.04419 0.00953 0.01160 0.01298 0.02433 0.01589 1.09541 0.89598 0.25306 0.25821 0.27512 0.87454 0.58865 0.59593 0.62734 0.59789 0.28681 0.32605 0.46645 -0.24960 -0.06182 -0.07525 -0.05071 0.00752 0.00944 0.00723 0.01424 0.01530 1.09592 0.89542 0.20718 0.28286 0.24453 0.93290 0.50334 0.63358 0.56278 0.81924 0.10540 0.31336 0.37548 0.07301 0.14499 0.05934 0.01634 0.00722 0.01402 0.00785 0.00923 0.02175 1.09560 0.89573 0.27292 0.25142 0.24560 0.89605 0.62405 0.57782 0.56994 0.70699 0.32073 0.29298 0.43328 -0.42954 0.21104 -0.06055 -0.01983 0.00685 0.00777 0.00671 0.01438 0.01236 1.13265 0.85481 0.15100 0.13943 0.15342 0.62753 0.35573 0.31749 0.30793 0.16873 0.05687 0.10027 0.12437 -0.09218 0.02342 0.00511 0.00472 0.07911 0.05638 0.07812 0.04388 0.04888 1.07784 0.91687 0.40905 0.37298 0.39847 1.07558 0.81160 0.76217 0.79862 0.87465 0.61855 0.50462 0.57720 -0.16521 0.02982 -0.00020 0.04199 0.00047 0.00031 0.00130 0.00086 0.00068 1.07784 0.91687 0.40762 0.41124 0.36164 1.07557 0.80962 0.81513 0.74763 0.87469 0.61428 0.62591 0.46025 -0.16553 0.02944 0.03306 0.00919 0.00177 0.00100 0.00071 0.00009 0.00008 0.18890 0.43000 0.01389 0.00181 0.03453 0.01537 0.00614 0.25733 0.60624 0.20065 -0.01097 0.00716 0.00472 0.00165 0.27039 0.47517 0.03241 -0.00480 0.00596 0.00897 0.00718 0.26931 0.46798 0.02022 0.00326 0.00298 0.01133 0.00785 0.27040 0.47406 0.02357 -0.00763 0.00485 0.00537 0.01181 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C C H C N N N B F F H H H H H -0.389305 -0.391346 0.252055 -0.383505 0.242232 -0.325742 0.067698 0.262307 -0.108236 -0.108085 0.309367 -0.066790 0.204721 0.217060 0.217568 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 30 31 32 33 34 35 36 37 38 39 O O O O O V V V V V -0.456237 -0.440248 -0.413282 -0.382091 -0.373172 0.024151 0.034285 0.057277 0.061892 0.068612 2.297920 2.153179 1.706474 1.922912 1.476544 1.803695 0.148480 0.141266 0.176357 0.674510 5.050872530158D+02 7.7564 2.3441 -0.9676 8.1605 -64.6038 -63.7793 -57.2098 -17.1975 7.4185 3.1717 -2.7395 -1.9150 4.6545 -17.1975 7.4185 3.1717 274.1382 230.8263 -82.1416 127.8465 122.1221 -49.9081 92.2474 74.6962 -27.5494 -18.0897 -1749.6698 -1063.4355 -305.0138 -679.3714 284.2451 -652.6993 165.2557 242.1130 191.2989 -601.8994 -374.0155 -220.4892 115.3323 101.3194 -203.2944 0 -506.7343584 4.999E-9 3.435E-6 -2.0367404,-1.4237529,3.4604933,-12.7859505,5.5154451,2.3580726 C01 [X(C3H6B1F2N3)] 3.0516085 0.9222516 -0.3806749 -0.000012467 -0.000004898 0.000003902 0.000000986 0.000000522 0.000000836 -0.000000308 0.000000057 0.000001257 -0.000000491 -0.000000039 -0.000000100 0.000014157 0.000003356 -0.000000952 0.000001897 -0.000000167 0.000001049 0.000001338 -0.000000694 -0.000001477 0.000000360 -0.000001072 -0.000002130 0.000000856 -0.000000932 -0.000002525 -0.000001348 -0.000000957 -0.000002635 -0.000000578 -0.000001527 -0.000002280 0.000000090 -0.000000181 -0.000002481 -0.000003362 0.000002879 0.000005131 0.000001741 0.000002937 0.000002607 -0.000002870 0.000000715 -0.000000201 126.8600064 AuxInfo=1/0/N:1,2,4,8,9,10,7,6,5/E:(5,6)/CRV:2.3,3.3,4.4,8.2/rA:15nCC3HC3NN2NB4FFHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s4;s8;s8;s7;s8;s1;s1;s1;/rC:1.6022,-.0725,-.0604;-.255,-1.6241,.6717;.4055,-2.3721,1.0763;-1.6212,-1.5338,.5868;.2163,-.4885,.0968;-.7641,.2895,-.3326;-1.8509,-.3527,-.0307;-3.0424,-2.2172,.8978;-3.3771,-3.3298,.17;-3.4379,-2.2759,2.2092;-3.1643,-.4995,.0056;-3.8454,-1.1419,.3182;2.1606,-.8579,-.5678;1.6081,.8334,-.6613;2.0388,.1275,.9177; Gaussian 16 GINC-IRENE3576 ZOUBRITL MeIM TS1 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 0 126.8600064 AuxInfo=1/0/N:1,2,4,8,9,10,7,6,5/E:(5,6)/CRV:2.3,3.3,4.4,8.2/rA:15nCC3HC3NN2NB4FFHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s4;s8;s8;s7;s8;s1;s1;s1;/rC:1.6022,-.0725,-.0604;-.255,-1.6241,.6717;.4055,-2.3721,1.0763;-1.6212,-1.5338,.5868;.2163,-.4885,.0968;-.7641,.2895,-.3326;-1.8509,-.3527,-.0307;-3.0424,-2.2172,.8978;-3.3771,-3.3298,.17;-3.4379,-2.2759,2.2092;-3.1643,-.4995,.0056;-3.8454,-1.1419,.3182;2.1606,-.8579,-.5678;1.6081,.8334,-.6613;2.0388,.1275,.9177; MeIM TS1 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 1 2 2 2 4 4 5 6 7 8 8 8 11 5 13 14 15 3 4 5 7 8 6 7 11 9 10 12 12 1.4555 1.0891 1.0872 1.0896 1.0767 1.3718 1.3573 1.3524 1.6074 1.3232 1.298 1.3221 1.3709 1.371 1.4619 0.987 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 A26 A27 5 5 5 13 13 14 3 3 4 2 2 7 1 1 2 5 4 4 6 4 4 4 9 9 10 7 8 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 11 12 13 14 15 14 15 15 4 5 5 7 8 8 2 6 6 7 6 11 11 9 10 12 10 12 12 12 11 109.415 107.6343 109.6994 109.9153 110.191 109.9434 132.8301 121.8332 105.3366 104.7673 147.2045 108.0281 127.9853 120.1592 111.8495 104.7117 113.3349 93.3931 153.2717 117.2715 117.2773 95.5202 113.7409 104.6216 104.6139 140.0419 103.0166 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 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 D31 D32 D33 D34 13 13 14 14 15 15 3 3 5 5 3 3 4 4 2 2 8 8 2 2 2 7 7 7 1 2 5 5 4 6 4 9 10 7 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 7 7 8 8 8 11 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 7 7 11 11 12 12 12 12 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 11 6 11 9 10 12 9 10 12 7 7 4 11 12 12 11 11 11 8 54.411 -126.5558 173.8181 -7.1487 -66.5799 112.4533 -179.9495 -0.1228 -0.0184 179.8082 -0.9282 179.9724 179.1314 0.0319 -0.0003 179.8837 -179.9015 -0.0176 -70.2536 70.5908 -179.835 109.5702 -109.5855 -0.0113 -179.2108 -0.0317 0.0193 -179.7232 0.0845 179.8476 0.0449 -120.0189 120.1127 -0.096 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|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. saddle point 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. -0.04938 0.00015 0.00257 0.00396 0.00894 0.01052 0.01626 0.02427 0.04485 0.04906 0.05278 0.05440 0.06010 0.06029 0.07929 0.09277 0.10324 0.11548 0.12936 0.13550 0.14290 0.15001 0.18020 0.19918 0.21364 0.23654 0.25863 0.30522 0.32821 0.34756 0.35072 0.35815 0.37162 0.38102 0.38752 0.40111 0.47265 0.50934 0.58552 R12 R16 R15 A19 A18 1 0.65839 -0.54420 0.27920 0.21085 -0.15723 A26 A11 A25 A24 D19 Angle between quadratic step and forces= 86.70 degrees. 1 2 0.00017840 0.00000003 0.00000003 0.00000000 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 A26 A27 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 D31 D32 D33 D34 2.75059 2.05811 2.05442 2.05901 2.03473 2.59242 2.56485 2.55572 3.03752 2.50051 2.45280 2.49834 2.59067 2.59076 2.76252 1.86523 1.90965 1.87857 1.91462 1.91838 1.92320 1.91887 2.31832 2.12639 1.83847 1.82853 2.56920 1.88545 2.23377 2.09717 1.95214 1.82756 1.97807 1.63002 2.67510 2.04677 2.04687 1.66714 1.98515 1.82599 1.82586 2.44419 1.79798 0.94965 -2.20881 3.03370 -0.12477 -1.16204 1.96268 -3.14071 -0.00214 -0.00032 3.13825 -0.01620 3.14111 3.12643 0.00056 -0.00000 3.13956 -3.13987 -0.00031 -1.22616 1.23204 -3.13871 1.91236 -1.91263 -0.00020 -3.12782 -0.00055 0.00034 -3.13676 0.00147 3.13893 0.00078 -2.09472 2.09636 -0.00168 -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 0.00000 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 0.00000 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 -0.00005 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00000 -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 0.00047 0.00054 0.00049 0.00055 0.00048 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00006 0.00000 0.00006 -0.00000 -0.00000 0.00002 -0.00000 0.00001 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00005 -0.00000 0.00000 -0.00004 0.00002 0.00006 0.00003 0.00003 0.00003 -0.00004 -0.00005 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00000 -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 0.00047 0.00054 0.00049 0.00055 0.00048 0.00054 -0.00000 0.00000 0.00000 0.00000 0.00006 0.00000 0.00006 -0.00000 -0.00000 0.00002 -0.00000 0.00001 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00005 -0.00000 0.00000 -0.00004 0.00002 0.00006 0.00003 0.00003 0.00003 -0.00004 2.75054 2.05810 2.05442 2.05900 2.03473 2.59242 2.56486 2.55572 3.03752 2.50051 2.45280 2.49834 2.59067 2.59076 2.76252 1.86523 1.90966 1.87859 1.91461 1.91839 1.92320 1.91886 2.31832 2.12639 1.83847 1.82853 2.56921 1.88544 2.23376 2.09718 1.95214 1.82756 1.97807 1.63002 2.67509 2.04677 2.04688 1.66714 1.98515 1.82599 1.82586 2.44419 1.79798 0.95013 -2.20828 3.03419 -0.12421 -1.16156 1.96322 -3.14071 -0.00214 -0.00032 3.13825 -0.01614 3.14111 3.12649 0.00056 -0.00001 3.13958 -3.13988 -0.00029 -1.22618 1.23201 -3.13874 1.91233 -1.91266 -0.00023 -3.12787 -0.00055 0.00034 -3.13680 0.00149 3.13899 0.00082 -2.09469 2.09640 -0.00171 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000002 0.000794 0.000178 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.971791e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 1 2 2 2 4 4 5 6 7 8 8 8 11 5 13 14 15 3 4 5 7 8 6 7 11 9 10 12 12 1.4555 1.0891 1.0872 1.0896 1.0767 1.3718 1.3573 1.3524 1.6074 1.3232 1.298 1.3221 1.3709 1.371 1.4619 0.987 -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 A26 A27 5 5 5 13 13 14 3 3 4 2 2 7 1 1 2 5 4 4 6 4 4 4 9 9 10 7 8 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 11 12 13 14 15 14 15 15 4 5 5 7 8 8 2 6 6 7 6 11 11 9 10 12 10 12 12 12 11 109.415 107.6343 109.6994 109.9153 110.191 109.9434 132.8301 121.8332 105.3366 104.7673 147.2045 108.0281 127.9853 120.1592 111.8495 104.7117 113.3349 93.3931 153.2717 117.2715 117.2773 95.5202 113.7409 104.6216 104.6139 140.0419 103.0166 -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 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 D31 D32 D33 13 13 14 14 15 15 3 3 5 5 3 3 4 4 2 2 8 8 2 2 2 7 7 7 1 2 5 5 4 6 4 9 10 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 7 7 8 8 8 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 7 7 11 11 12 12 12 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 11 6 11 9 10 12 9 10 12 7 7 4 11 12 12 11 11 11 54.411 -126.5558 173.8181 -7.1487 -66.5799 112.4533 -179.9495 -0.1228 -0.0184 179.8082 -0.9282 179.9724 179.1314 0.0319 -0.0003 179.8837 -179.9015 -0.0176 -70.2536 70.5908 -179.835 109.5702 -109.5855 -0.0113 -179.2108 -0.0317 0.0193 -179.7232 0.0845 179.8476 0.0449 -120.0189 120.1127 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0.000000 2.528347 0.000000 2.830622 1.076732 0.000000 3.597875 1.371849 2.247151 0.000000 1.455548 1.357262 2.131466 2.170039 0.000000 2.409310 2.220326 3.230662 2.214593 1.323213 0.000000 3.464609 2.157974 3.224061 1.352428 2.075556 1.297965 0.000000 5.204880 2.858827 3.455972 1.607385 3.774819 3.603947 2.399647 0.000000 5.954561 3.592871 4.005765 2.546083 4.581563 4.492209 3.351540 1.370924 0.000000 5.950507 3.594397 4.007961 2.546198 4.583649 4.493468 3.351760 1.370970 2.296164 0.000000 4.786064 3.189431 4.170837 1.946426 3.381812 2.549089 1.322067 1.939400 2.843026 2.843601 0.000000 5.564497 3.639885 4.489757 2.274383 4.119854 3.459314 2.173152 1.461865 2.242385 2.242304 0.987036 0.000000 1.089106 2.821074 2.841922 4.011510 2.087742 3.150564 4.078745 5.573829 6.109103 6.408246 5.367683 6.077675 0.000000 1.087151 3.359639 3.839396 4.193994 2.063798 2.455813 3.710646 5.776179 6.547922 6.585528 4.999676 5.882299 1.781762 0.000000 1.089579 2.896581 2.990169 4.033015 2.091648 3.073428 4.032367 5.596196 6.468710 6.118723 5.319534 6.049376 1.786755 1.782457 0.000000 4.2853180 0.8358988 0.8162601 1 -506.734358350 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111 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=912311893. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.46D-14 2.08D-09 XBig12= 3.63D+01 2.85D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.46D-14 2.08D-09 XBig12= 6.94D+00 5.45D-01. 45 vectors produced by pass 2 Test12= 1.46D-14 2.08D-09 XBig12= 1.11D-01 4.10D-02. 45 vectors produced by pass 3 Test12= 1.46D-14 2.08D-09 XBig12= 8.67D-04 6.12D-03. 45 vectors produced by pass 4 Test12= 1.46D-14 2.08D-09 XBig12= 7.19D-06 5.12D-04. 45 vectors produced by pass 5 Test12= 1.46D-14 2.08D-09 XBig12= 4.85D-08 2.36D-05. 43 vectors produced by pass 6 Test12= 1.46D-14 2.08D-09 XBig12= 3.29D-10 2.64D-06. 16 vectors produced by pass 7 Test12= 1.46D-14 2.08D-09 XBig12= 2.27D-12 2.03D-07. 3 vectors produced by pass 8 Test12= 1.46D-14 2.08D-09 XBig12= 1.39D-14 1.24D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 332 with 48 vectors. Isotropic polarizability for W= 0.000000 80.03 Bohr**3. 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0.19346 0.75490 0.53304 0.47909 0.47811 0.49505 0.19282 0.16460 0.30131 0.20887 0.05875 0.00581 0.01511 0.00805 0.01400 0.01166 0.01771 0.02318 0.26804 0.48021 0.01265 -0.03900 0.00800 0.01038 0.00766 1.10448 0.88456 0.24727 0.20775 0.17916 0.76624 0.54802 0.49256 0.45478 0.50698 0.16150 0.19213 0.29284 -0.00826 0.15749 0.07749 0.04419 0.00953 0.01160 0.01298 0.02433 0.01589 1.09541 0.89598 0.25306 0.25821 0.27512 0.87454 0.58865 0.59593 0.62734 0.59789 0.28681 0.32605 0.46645 -0.24960 -0.06182 -0.07525 -0.05071 0.00752 0.00944 0.00723 0.01424 0.01530 1.09592 0.89542 0.20718 0.28286 0.24453 0.93290 0.50334 0.63358 0.56278 0.81924 0.10540 0.31336 0.37548 0.07301 0.14499 0.05934 0.01634 0.00722 0.01402 0.00785 0.00923 0.02175 1.09560 0.89573 0.27292 0.25142 0.24560 0.89605 0.62405 0.57782 0.56994 0.70699 0.32073 0.29298 0.43328 -0.42954 0.21104 -0.06055 -0.01983 0.00685 0.00777 0.00671 0.01438 0.01236 1.13265 0.85481 0.15100 0.13943 0.15342 0.62753 0.35573 0.31749 0.30793 0.16873 0.05687 0.10027 0.12437 -0.09218 0.02342 0.00511 0.00472 0.07911 0.05638 0.07812 0.04388 0.04888 1.07784 0.91687 0.40905 0.37298 0.39847 1.07558 0.81160 0.76217 0.79862 0.87465 0.61855 0.50462 0.57720 -0.16521 0.02982 -0.00020 0.04199 0.00047 0.00031 0.00130 0.00086 0.00068 1.07784 0.91687 0.40762 0.41124 0.36164 1.07557 0.80962 0.81513 0.74763 0.87469 0.61428 0.62591 0.46025 -0.16553 0.02944 0.03306 0.00919 0.00177 0.00100 0.00071 0.00009 0.00008 0.18890 0.43000 0.01389 0.00181 0.03453 0.01537 0.00614 0.25733 0.60624 0.20065 -0.01097 0.00716 0.00472 0.00165 0.27039 0.47517 0.03241 -0.00480 0.00596 0.00897 0.00718 0.26931 0.46798 0.02022 0.00326 0.00298 0.01133 0.00785 0.27040 0.47406 0.02357 -0.00763 0.00485 0.00537 0.01181 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C C H C N N N B F F H H H H H -0.389305 -0.391346 0.252055 -0.383505 0.242232 -0.325742 0.067698 0.262307 -0.108236 -0.108085 0.309367 -0.066790 0.204721 0.217060 0.217568 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 6 7 8 9 10 C C C N N N B F F 0.250045 -0.139291 -0.383505 0.242232 -0.325742 0.377065 0.195517 -0.108236 -0.108085 0.00000 100.988 10.212 78.819 -3.668 -12.480 60.289 89.826 4.399 83.254 -1.137 -14.115 62.893 -1294.5134 -7.4140 -0.0010 -0.0008 -0.0005 2.3475 14.6321 57.4627 86.9052 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -1294.5133 55.8944 86.8595 108.5981 218.7455 230.2951 326.5603 400.9746 415.9347 574.4105 667.0187 699.3489 711.4882 782.6105 803.8035 852.2580 982.0131 1078.5225 1088.0995 1102.1491 1155.0090 1165.9057 1175.1701 1190.7699 1236.4836 1333.1848 1365.5382 1393.4895 1453.9076 1483.5103 1487.7135 1516.1479 1604.6923 1762.1009 1902.4412 3084.1043 3171.1033 3198.4883 3301.2914 1.1703 1.0505 6.3633 7.9213 4.9684 4.1242 9.7085 7.7634 3.5303 11.9153 3.1825 4.7101 2.6969 1.7796 4.1361 1.4495 4.1438 1.5965 3.1967 3.2673 1.3479 9.7094 1.8519 2.1530 1.0308 5.5455 4.2281 5.0181 1.4363 1.9826 1.0764 1.3755 4.8132 1.0999 1.0768 1.0328 1.1071 1.1056 1.1020 1.1555 0.0019 0.0283 0.0550 0.1401 0.1289 0.6100 0.7354 0.3598 2.3163 0.8342 1.3573 0.8044 0.6422 1.5745 0.6203 2.3544 1.0942 2.2299 2.3384 1.0594 7.7763 1.5069 1.7987 0.9285 5.8072 4.6452 5.7411 1.7888 2.5708 1.4037 1.8629 7.3025 2.0121 2.2961 5.7881 6.5594 6.6642 7.0759 3473.8489 0.0294 0.0020 6.7220 0.8698 1.1967 14.6051 0.0394 4.6172 4.1155 9.5617 48.5603 3.2347 1.1788 274.5765 32.2075 264.8495 0.4467 66.1036 94.7177 2.1538 352.9581 19.6316 150.2055 46.0750 27.4540 131.6864 6.2116 6.9143 18.5864 17.2272 6.3152 0.1396 556.6341 344.5070 16.9345 4.2768 0.3680 3.8280 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.01 -0.02 0.01 -0.02 0.01 -0.00 -0.01 0.01 -0.01 -0.01 -0.04 0.02 -0.07 0.06 -0.03 0.01 -0.02 -0.00 0.01 -0.01 0.02 0.78 0.48 -0.22 0.21 -0.20 0.11 -0.02 -0.01 0.00 0.01 0.00 -0.00 -0.01 -0.00 0.00 -0.00 0.01 0.02 0.00 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0.14 0.27 0.01 -0.04 -0.04 0.00 0.12 0.23 -0.00 0.04 0.10 0.01 -0.04 -0.04 0.00 -0.06 -0.10 -0.16 -0.07 -0.02 0.12 0.04 -0.06 0.01 -0.08 -0.11 0.01 -0.08 -0.15 -0.23 -0.27 -0.14 -0.03 -0.23 -0.43 0.30 0.12 -0.36 -0.22 0.06 -0.04 -0.06 -0.17 0.10 -0.06 -0.17 0.10 -0.03 -0.13 0.07 -0.11 -0.16 0.08 -0.11 -0.18 0.09 -0.09 -0.16 0.08 0.03 0.06 -0.03 0.23 0.16 -0.27 0.23 0.33 0.03 -0.07 -0.16 0.07 -0.10 -0.09 0.03 -0.11 0.17 -0.09 -0.47 0.05 -0.05 -0.15 0.17 -0.09 -0.01 0.04 0.03 -0.02 0.07 0.16 -0.04 0.06 0.17 -0.02 0.17 0.30 0.01 -0.14 -0.23 0.02 -0.08 -0.14 -0.00 0.17 0.29 -0.00 -0.07 -0.16 -0.17 -0.15 -0.02 0.18 0.05 -0.14 0.01 -0.06 -0.18 0.01 -0.18 -0.40 0.22 0.20 0.03 -0.04 0.13 0.18 -0.24 -0.04 0.15 -0.05 0.15 -0.08 -0.14 -0.12 0.05 -0.31 -0.24 0.11 -0.11 0.09 -0.07 0.05 -0.15 0.09 0.17 -0.05 0.04 0.05 0.11 -0.07 -0.06 0.07 -0.03 0.04 -0.02 0.09 0.02 -0.09 -0.02 0.01 0.21 -0.09 -0.01 0.18 -0.06 0.11 0.32 -0.17 -0.47 0.14 -0.11 0.05 0.33 -0.17 0.23 0.09 -0.04 -0.11 0.05 -0.03 -0.24 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