Gaussian 16 21-Jun-2024 Gaussian 16 20-Dec-2017 EM64L-G16RevB.01 RB3LYP Gen SP #pb3lyp/gen pseudo=cards scf=(conver=7) scrf=(smd,solvent=1,4-dioxane)nosymm empiricaldispersion=gd3 int=(acc2e=11,grid=ultrafine) 270.9765564 0 1 AuxInfo=1/0/N:18,8,3,2,12,13,11,24,23,1;21/E:(5,6)(8,9);/CRV:10-1;/rA:24nOCCHHHHCHHCCCHHHHCHHCs2HF2F/rB:;s2;s2;s2;s3;s3;s3;s8;s8;s1s2;s11;s11;s12;s13;s12;s13;s8;s18;s18;s1;s18;s13s21;s12;/rC:-1.2567,-.311,-1.195;-1.4157,-.7584,-3.5952;-.2338,.1244,-3.9992;-2.1461,-.8072,-4.4113;-1.0492,-1.7794,-3.4411;.3948,.2777,-3.1171;-.5852,1.1149,-4.3121;.6052,-.4715,-5.1328;-.0356,-.6622,-6.0014;.9876,-1.4489,-4.8181;-2.1109,-.3565,-2.2571;-3.1766,-1.418,-1.9283;-2.8107,.997,-2.4781;-3.7196,-1.1448,-1.0225;-2.0891,1.7665,-2.7517;-2.6941,-2.3869,-1.7969;-3.6227,.9586,-3.2068;1.7743,.4183,-5.5537;1.4242,1.3899,-5.9152;2.452,.6042,-4.7152;-1.362,1.075,1.1462;2.3595,-.0395,-6.3558;-3.4077,1.4515,-1.2553;-4.163,-1.5831,-2.9503;/R:/0/N:18,8,3,2,12,13,11,21,24,23,1/CRV:8.2,10.2 g16 /aplic/Gaussian/g16b01_iqtc04/g16/l1.exe "/scratch/3192732.1.iqtc04.q/Gau-30621.inp" -scrdir="/scratch/3192732.1.iqtc04.q/" mem=8GB nprocshared=6 #p b3lyp/gen pseudo=cards scf=(conver=7) scrf=(smd,solvent=1,4-dioxane 1/38=1,172=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,27=11,30=1,70=32201,72=31,74=-5,75=-5,124=31/1,2,3 4//1 5/5=2,6=7,38=5,53=31,87=11/2 6/7=2,8=2,9=2,10=2,28=1,87=11/1 99/5=1,9=1/99 Title 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 12 12 1 1 1 1 12 1 1 12 12 12 1 1 1 1 12 1 1 133 1 19 19 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 132.9054290 1.0078250 18.9984033 18.9984033 0 0 0 1 1 1 1 0 1 1 0 0 0 1 1 1 1 0 1 1 0 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /aplic/Gaussian/g16b01_iqtc04/g16/l101.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. (5D, 7F) 4 5 6 7 9 10 14 15 16 17 19 20 22 S 3 1.00 3.4061341000e+01 5.1235746000e+00 1.1646626000e+00 6.0251978000e-03 4.5021094000e-02 2.0189726000e-01 S 1 1.00 3.2723041000e-01 1.0000000000e+00 S 1 1.00 1.0307241000e-01 1.0000000000e+00 P 1 1.00 1.4070000000e+00 1.0000000000e+00 P 1 1.00 3.8800000000e-01 1.0000000000e+00 P 1 1.00 9.5774129632e-02 1.0000000000e+00 D 1 1.00 1.0570000000e+00 1.0000000000e+00 2 3 8 11 12 13 18 S 6 1.00 1.3575349682e+04 2.0352333680e+03 4.6322562359e+02 1.3120019598e+02 4.2853015891e+01 1.5584185766e+01 2.2245814352e-04 1.7232738252e-03 8.9255715314e-03 3.5727984502e-02 1.1076259931e-01 2.4295627626e-01 S 2 1.00 6.2067138508e+00 2.5764896527e+00 4.1440263448e-01 2.3744968655e-01 S 1 1.00 5.7696339419e-01 1.0000000000e+00 S 1 1.00 2.2972831358e-01 1.0000000000e+00 S 1 1.00 9.5164440028e-02 1.0000000000e+00 S 1 1.00 4.8475401370e-02 1.0000000000e+00 P 4 1.00 3.4697232244e+01 7.9582622826e+00 2.3780826883e+00 8.1433208183e-01 5.3333657805e-03 3.5864109092e-02 1.4215873329e-01 3.4270471845e-01 P 1 1.00 2.8887547253e-01 4.6445822433e-01 P 1 1.00 1.0056823671e-01 2.4955789874e-01 D 1 1.00 1.0970000000e+00 1.0000000000e+00 D 1 1.00 3.1800000000e-01 1.0000000000e+00 D 1 1.00 9.0985336424e-02 1.0000000000e+00 F 1 1.00 7.6100000000e-01 1.0000000000e+00 1 S 6 1.00 2.7032382631e+04 4.0523871392e+03 9.2232722710e+02 2.6124070989e+02 8.5354641351e+01 3.1035035245e+01 2.1726302465e-04 1.6838662199e-03 8.7395616265e-03 3.5239968808e-02 1.1153519115e-01 2.5588953961e-01 S 2 1.00 1.2260860728e+01 4.9987076005e+00 3.9768730901e-01 2.4627849430e-01 S 1 1.00 1.1703108158e+00 1.0000000000e+00 S 1 1.00 4.6474740994e-01 1.0000000000e+00 S 1 1.00 1.8504536357e-01 1.0000000000e+00 S 1 1.00 7.0288026270e-02 1.0000000000e+00 P 4 1.00 6.3274954801e+01 1.4627049379e+01 4.4501223456e+00 1.5275799647e+00 6.0685103418e-03 4.1912575824e-02 1.6153841088e-01 3.5706951311e-01 P 1 1.00 5.2935117943e-01 4.4794207502e-01 P 1 1.00 1.7478421270e-01 2.4446069663e-01 P 1 1.00 5.1112745706e-02 1.0000000000e+00 D 1 1.00 2.3140000000e+00 1.0000000000e+00 D 1 1.00 6.4500000000e-01 1.0000000000e+00 D 1 1.00 1.4696477366e-01 1.0000000000e+00 F 1 1.00 1.4280000000e+00 1.0000000000e+00 23 24 S 6 1.00 3.5479100441e+04 5.3184728983e+03 1.2104810975e+03 3.4285518140e+02 1.1201943181e+02 4.0714740248e+01 2.1545014888e-04 1.6700686527e-03 8.6733211476e-03 3.5049933175e-02 1.1165320133e-01 2.5988506647e-01 S 2 1.00 1.6039678111e+01 6.5038186740e+00 3.9422966880e-01 2.4998238551e-01 S 1 1.00 1.5440477509e+00 1.0000000000e+00 S 1 1.00 6.1223452862e-01 1.0000000000e+00 S 1 1.00 2.4027979698e-01 1.0000000000e+00 S 1 1.00 9.0918446478e-02 1.0000000000e+00 P 4 1.00 8.0233900483e+01 1.8594010743e+01 5.6867902653e+00 1.9511006294e+00 6.3685999134e-03 4.4303143530e-02 1.6867248708e-01 3.6166346255e-01 P 1 1.00 6.6970211298e-01 4.4202901491e-01 P 1 1.00 2.1651300410e-01 2.4319875730e-01 P 1 1.00 5.9613282472e-02 1.0000000000e+00 D 1 1.00 3.1070000000e+00 1.0000000000e+00 D 1 1.00 8.5500000000e-01 1.0000000000e+00 D 1 1.00 1.8608388111e-01 1.0000000000e+00 F 1 1.00 1.9170000000e+00 1.0000000000e+00 21 S 3 1.00 5.8778113443e+00 4.3631538286e+00 1.8048475155e+00 1.2859994983e-01 -3.4632569725e-01 6.9930637051e-01 S 1 1.00 3.7485237136e-01 1.0000000000e+00 S 1 1.00 1.6384858778e-01 1.0000000000e+00 S 1 1.00 2.7230462048e-02 1.0000000000e+00 S 1 1.00 1.1991533212e-02 1.0000000000e+00 P 4 1.00 4.2751856154e+00 1.9656663360e+00 4.7689195212e-01 2.1529749588e-01 4.5723074174e-02 -2.5019961976e-01 5.5660850066e-01 5.8218553406e-01 P 1 1.00 9.1450850296e-02 1.0000000000e+00 P 1 1.00 4.0000000000e-02 1.0000000000e+00 P 1 1.00 1.4000000000e-02 1.0000000000e+00 D 1 1.00 2.7941471548e-01 1.5040680034e-01 D 1 1.00 6.2419809739e-02 3.6150912942e-01 D 1 1.00 1.5987870156e-02 1.0000000000e+00 F 1 1.00 5.8777000000e-01 1.0000000000e+00 1 8 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 1 No pseudopotential on this center. 5 1 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 55 9 F and up 2 3.1232690 -28.88430900 0.00000000 S - F 2 2 2 4.0797500 2.4174060 3.1232690 84.54773000 16.65417300 28.88430900 0.00000000 0.00000000 0.00000000 P - F 2 2 2 5.5140800 2.1603160 3.1232690 157.04905900 26.42330700 28.88430900 0.00000000 0.00000000 0.00000000 D - F 2 2 2 1.8074100 0.8581820 3.1232690 13.17275300 3.34283300 28.88430900 0.00000000 0.00000000 0.00000000 22 1 No pseudopotential on this center. 23 9 No pseudopotential on this center. 24 9 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 24 24 24 1.00e+00 60 F Grimme-D3 -0.0267166608 PCM SMD-Coulomb. Total charges None On-the-fly selection 1,4-Dioxane 2.209900 2.023222 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.9765564 AuxInfo=1/0/N:18,8,3,2,12,13,11,24,23,1;21/E:(5,6)(8,9);/CRV:10-1;/rA:24nOCCHHHHCHHCCCHHHHCHHCs2HF2F/rB:;s2;s2;s2;s3;s3;s3;s8;s8;s1s2;s11;s11;s12;s13;s12;s13;s8;s18;s18;s1;s18;s13s21;s12;/rC:-1.2567,-.311,-1.195;-1.4157,-.7584,-3.5952;-.2338,.1243,-3.9992;-2.1461,-.8072,-4.4113;-1.0492,-1.7794,-3.4411;.3948,.2777,-3.1171;-.5852,1.1149,-4.3121;.6052,-.4715,-5.1328;-.0356,-.6622,-6.0014;.9876,-1.4489,-4.8181;-2.1109,-.3565,-2.2571;-3.1766,-1.418,-1.9282;-2.8107,.997,-2.4781;-3.7196,-1.1448,-1.0225;-2.0891,1.7665,-2.7517;-2.6941,-2.3869,-1.7969;-3.6228,.9586,-3.2068;1.7743,.4183,-5.5537;1.4242,1.3899,-5.9152;2.452,.6043,-4.7152;-1.362,1.075,1.1462;2.3595,-.0395,-6.3558;-3.4077,1.4515,-1.2553;-4.163,-1.5831,-2.9503;/R:/0/N:18,8,3,2,12,13,11,21,24,23,1/CRV:8.2,10.2 0.000000 2.446731 0.000000 3.016530 1.529473 0.000000 3.373716 1.096288 2.166668 0.000000 2.691470 1.095703 2.144883 1.757746 0.000000 2.601662 2.140116 1.093981 3.050945 2.534118 0.000000 3.492922 2.170881 1.096589 2.478036 3.057887 1.757631 0.000000 4.358739 2.555485 1.531022 2.864064 2.703577 2.160686 2.146453 0.000000 4.971543 2.775598 2.160284 2.646502 2.971676 3.063958 2.512759 1.096085 0.000000 4.411154 2.783568 2.153476 3.224512 2.480725 2.495137 3.050003 1.095657 1.750992 0.000000 1.363714 1.560574 2.605683 2.201169 2.133936 2.724036 2.952245 3.957276 4.291927 4.165662 0.000000 2.334356 2.512883 3.915055 2.756895 2.635376 4.128430 4.337447 5.046471 5.198859 5.068824 1.539705 0.000000 2.402603 2.505050 3.116994 2.726554 3.426167 3.346820 2.886227 4.568627 4.782076 5.087741 1.539682 2.503667 0.000000 2.605972 3.475077 4.756295 3.751514 3.658350 4.831112 5.074653 6.004319 6.212483 6.054518 2.175698 1.090823 2.744476 0.000000 2.726239 2.745909 2.774014 3.062946 3.758992 2.918902 2.263039 4.235313 4.547169 4.906623 2.179952 3.464320 1.089798 3.758200 0.000000 2.595714 2.742338 4.148453 3.103378 2.403794 4.287738 4.799614 5.067773 5.265039 4.854145 2.162070 1.090382 3.453780 1.787259 4.304468 0.000000 3.355246 2.823109 3.578937 2.597989 3.764944 4.075848 3.236176 4.861109 4.827548 5.444985 2.217495 2.735296 1.091692 3.033921 1.792152 3.747376 0.000000 5.358758 3.923767 2.556379 4.263347 4.155056 2.803431 2.755686 1.528273 2.154858 2.155458 5.153829 6.405191 5.551208 7.290903 4.959291 6.476775 5.909959 0.000000 5.688654 4.250024 2.832270 4.453802 4.720522 3.182111 2.585237 2.178956 2.519826 3.074520 5.378549 6.704303 5.468348 7.538065 4.742737 6.941575 5.744019 1.094193 0.000000 5.194573 4.250922 2.820740 4.819465 4.423051 2.625328 3.106097 2.177730 3.073495 2.523942 5.271152 6.598306 5.731917 7.401617 5.082116 6.629166 6.269246 1.094059 1.764531 0.000000 2.722782 5.083852 5.352775 5.919785 5.411917 4.679563 5.513488 6.759280 7.474384 6.889385 3.767286 4.354352 3.903967 3.897357 4.024995 4.735113 4.906461 7.426691 7.597774 7.008855 0.000000 6.307502 4.731820 3.507969 4.967017 4.810624 3.801280 3.765740 2.181767 2.499954 2.496585 6.073268 7.221651 6.545404 8.162224 6.003498 7.199530 6.833768 1.093417 1.764097 1.764852 8.448219 0.000000 2.781541 3.785018 4.400398 4.080850 4.558333 4.393517 4.174147 5.902185 6.193892 6.357972 2.440066 2.956339 1.434610 2.625265 2.019121 3.941533 2.024166 6.811429 6.713098 6.857409 3.177142 7.842101 0.000000 3.625738 2.940010 4.410681 2.608536 3.158342 4.925872 4.683415 5.360461 5.214723 5.480469 2.489263 1.429933 2.951054 2.026083 3.944679 2.033223 2.611178 6.784849 6.989049 7.187326 5.629635 7.518221 3.556994 0.000000 0.7641299 0.2835346 0.2281207 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 1.00D-11. Defaulting to unpruned grid for atomic number 55. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 713 713 713 713 713 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -569.560223110838 -569.494045758563 0.066177352275 -569.636992009007 -0.142946250444 -569.595477667179 0.041514341827 -569.939099447037 -0.343621779858 -569.946576962057 -0.007477515020 -569.955655234325 -0.009078272267 -569.958255826598 -0.002600592273 -569.959089037489 -0.000833210891 -569.959093014887 -0.000003977398 -569.959100453646 -0.000007438759 -569.959100646501 -0.000000192855 -569.959100650219 -0.000000003718 -569.959100650641 -0.000000000422 -569.959100651 14 5.527127799717e+02 -2.648920170817e+03 8.689123536633e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1073741824 LenX= 1072701968 LenY= 1072185726 Requested convergence on RMS density matrix=1.00D-07 within 128 cycles. Requested convergence on MAX density matrix=1.00D-05. Requested convergence on energy=1.00D-05. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT10769.900S Fri Jun 21 13:25:08 2024 -10.18476 -10.14791 -10.14527 -10.13947 -10.13378 -1.16685 -1.15374 -1.02573 -0.90503 -0.77683 -0.72998 -0.69008 -0.66624 -0.61582 -0.56315 -0.52350 -0.50548 -0.50450 -0.50054 -0.47788 -0.46836 -0.46446 -0.45545 -0.45076 -0.42359 -0.41265 -0.40251 -0.38975 -0.37302 -0.34847 -0.34670 -0.34154 -0.32524 -0.31874 -0.31598 -0.30053 -0.29705 -0.29612 -0.18550 -0.18307 -0.02665 0.00501 0.00641 0.00770 0.01800 0.02174 0.02354 0.02635 0.02668 0.03388 0.04139 0.04836 0.05511 0.05927 0.07129 0.07153 0.07451 0.07481 0.07500 0.07815 0.08123 0.08395 0.08513 0.09139 0.09416 0.10211 0.10622 0.10793 0.11518 0.12039 0.12424 0.12772 0.13827 0.13939 0.14788 0.15156 0.15339 0.15940 0.16498 0.17079 0.17347 0.18159 0.18581 0.18781 0.19242 0.19768 0.21195 0.21696 0.22056 0.22149 0.22971 0.22999 0.23460 0.24077 0.24869 0.25013 0.25685 0.25896 0.26287 0.26326 0.27169 0.27988 0.28627 0.28923 0.29345 0.29503 0.29596 0.29894 0.30116 0.30647 0.30872 0.31013 0.31471 0.31877 0.32184 0.32753 0.33068 0.33446 0.33817 0.34047 0.34296 0.34837 0.35378 0.35530 0.35957 0.36363 0.36571 0.36701 0.37359 0.37667 0.38166 0.38704 0.38967 0.39313 0.40219 0.40411 0.41172 0.41452 0.42085 0.42188 0.42445 0.42716 0.42900 0.43592 0.44316 0.45060 0.45328 0.45605 0.45961 0.46545 0.47118 0.47386 0.47702 0.48704 0.48993 0.50071 0.50544 0.51196 0.51400 0.51502 0.52639 0.53053 0.53540 0.54100 0.54131 0.54611 0.55171 0.56221 0.56738 0.57199 0.57698 0.58606 0.59005 0.59623 0.60004 0.60751 0.61249 0.62224 0.62763 0.63414 0.63715 0.64046 0.64922 0.65424 0.65945 0.66494 0.67105 0.67545 0.67940 0.68355 0.69033 0.69623 0.69758 0.70570 0.70808 0.71046 0.72164 0.72530 0.72946 0.73413 0.74499 0.74728 0.75172 0.75807 0.76373 0.76784 0.77432 0.77660 0.78178 0.79541 0.79895 0.80336 0.80760 0.81862 0.82244 0.83240 0.83565 0.84375 0.85322 0.85903 0.86304 0.87322 0.88346 0.88640 0.88844 0.90723 0.91319 0.91860 0.92056 0.93370 0.94234 0.94856 0.95634 0.96758 0.97333 0.97828 0.98040 0.99558 1.00598 1.00691 1.02000 1.02816 1.03167 1.03994 1.04655 1.05422 1.05522 1.07180 1.07763 1.08282 1.08547 1.10283 1.11074 1.12309 1.13700 1.13945 1.14647 1.15507 1.16729 1.16885 1.17723 1.19397 1.20201 1.22487 1.22901 1.23588 1.24273 1.24588 1.25328 1.25743 1.26876 1.27537 1.28107 1.28916 1.29406 1.30155 1.30746 1.32591 1.32685 1.34330 1.34756 1.35206 1.37258 1.37621 1.38526 1.39179 1.40477 1.42136 1.43151 1.43964 1.47404 1.48390 1.49878 1.50126 1.50717 1.52554 1.53241 1.54896 1.55253 1.56101 1.56731 1.56944 1.60220 1.60825 1.62014 1.62520 1.63120 1.63966 1.64736 1.65815 1.66119 1.67535 1.68871 1.70511 1.71365 1.71848 1.72538 1.73956 1.75056 1.75552 1.77487 1.78441 1.78826 1.80560 1.81146 1.83672 1.84110 1.84290 1.87463 1.89461 1.92075 1.93677 1.95321 1.97994 1.98828 2.02219 2.03887 2.08643 2.10416 2.12319 2.13523 2.15017 2.17892 2.19016 2.20247 2.21660 2.22935 2.24714 2.25851 2.28719 2.30944 2.32050 2.33170 2.35669 2.36946 2.39700 2.40574 2.42503 2.44578 2.46561 2.48655 2.50878 2.54310 2.57495 2.58676 2.60732 2.63326 2.65528 2.66273 2.69693 2.72660 2.73667 2.76689 2.77303 2.78722 2.80900 2.80930 2.82611 2.84842 2.85526 2.86679 2.89209 2.90294 2.90653 2.93340 2.94137 2.96079 2.97552 2.99134 3.00507 3.01633 3.03858 3.04765 3.05544 3.06812 3.08495 3.09608 3.10438 3.11101 3.11607 3.13522 3.14708 3.16182 3.17042 3.18728 3.19177 3.20037 3.20559 3.22316 3.23376 3.23604 3.25781 3.25828 3.27556 3.28529 3.29850 3.30199 3.31774 3.32644 3.33955 3.35401 3.36281 3.37518 3.38106 3.38833 3.40620 3.41325 3.41817 3.44487 3.44571 3.47911 3.48036 3.49403 3.51037 3.51795 3.53230 3.54826 3.55849 3.56937 3.57767 3.59971 3.60672 3.61482 3.62659 3.64187 3.65402 3.66284 3.67551 3.68428 3.70791 3.71829 3.73045 3.74172 3.75644 3.76266 3.78613 3.80906 3.81988 3.83240 3.84521 3.85126 3.87095 3.87452 3.88980 3.90939 3.92105 3.93127 3.96197 3.97066 3.97573 3.99514 4.01468 4.01998 4.02314 4.05140 4.05778 4.06252 4.08283 4.10662 4.10991 4.12750 4.13273 4.15008 4.15371 4.16382 4.18058 4.19884 4.20412 4.21021 4.21242 4.22671 4.24707 4.25884 4.26764 4.28265 4.29254 4.30016 4.31225 4.31572 4.33831 4.34988 4.36138 4.37609 4.38090 4.40323 4.41066 4.41839 4.42534 4.42679 4.44762 4.49039 4.50598 4.50867 4.51699 4.54905 4.55205 4.58353 4.61760 4.63151 4.63871 4.66872 4.67987 4.69623 4.71154 4.72711 4.75065 4.76235 4.79421 4.80634 4.80922 4.84150 4.84597 4.87883 4.89863 4.90934 4.92893 4.93506 4.94247 4.95942 4.96248 4.99240 5.00969 5.04000 5.04363 5.06585 5.08065 5.08276 5.11036 5.12592 5.15573 5.19331 5.21510 5.23421 5.25887 5.27725 5.30775 5.31588 5.34083 5.37214 5.37824 5.39678 5.41512 5.41881 5.43666 5.45163 5.47634 5.49557 5.50690 5.52601 5.55534 5.56239 5.57040 5.58425 5.59626 5.61726 5.61946 5.64666 5.66785 5.68532 5.69873 5.72628 5.73732 5.75553 5.77539 5.78584 5.80484 5.83168 5.84641 5.86351 5.90265 5.96577 6.11308 6.17607 6.34381 6.77378 6.79386 6.92156 6.93408 6.93531 6.95457 7.05486 7.06366 7.09487 7.11895 7.14453 7.19118 7.31090 7.32125 7.34644 7.35758 7.40795 7.45045 7.48991 8.60850 8.62810 8.66753 8.68155 8.89793 8.90641 8.91867 8.94516 9.37790 9.38358 19.84795 23.17065 23.45858 23.51493 23.57387 23.66870 23.72806 23.77962 44.65354 57.69424 57.79369 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 O C C H H H H C H H C C C H H H H C H H Cs H F F -1.199281 -0.777031 -0.190366 0.117522 0.216737 0.084687 0.130197 -0.016087 0.155814 0.144964 2.229250 -0.392953 -0.676260 0.111793 0.102592 0.146547 0.185920 -0.884729 0.159582 0.146710 0.919931 0.182034 -0.448849 -0.448723 -0.00000 2.5440 4.7945 9.2080 10.6886 -101.8063 -81.1835 -87.0085 -7.9560 -17.9603 -0.5593 -11.8069 8.8159 2.9909 -7.9560 -17.9603 -0.5593 448.4516 -17.5443 582.2812 127.9519 11.6129 251.7991 133.4241 15.8817 193.7542 17.8061 -2881.3111 -592.6240 -5079.4692 -124.6119 -646.3748 -46.0013 -178.1330 -423.7500 -234.2223 -576.0433 -1388.8371 -945.4884 -136.3793 -169.2357 -119.7731 GINC-G9NODEN1 G1JESUS 21-Jun-2024 0 Title 0 1 Version=EM64L-G16RevB.01 HF=-569.9591007 RMSD=4.939e-08 Dipole=1.0008731,1.8863094,3.6227216 Quadrupole=-8.7781259,6.5544372,2.2236887,-5.9150776,-13.3530212,-0.4157913 PG=C01 [X(C7H13Cs1F2O1)] 0 -1.256661 -0.311031 -1.19499 0 -1.415729 -0.75837 -3.595215 0 -0.233834 0.124347 -3.999223 0 -2.146121 -0.807213 -4.411296 0 -1.049198 -1.779381 -3.44108 0 0.394815 0.277714 -3.117138 0 -0.585217 1.11487 -4.312116 0 0.60517 -0.471541 -5.13281 0 -0.035568 -0.662227 -6.001427 0 0.987612 -1.448861 -4.818091 0 -2.110864 -0.356484 -2.257057 0 -3.176621 -1.417964 -1.928249 0 -2.810722 0.997012 -2.478119 0 -3.719633 -1.144759 -1.022494 0 -2.089118 1.766504 -2.751667 0 -2.694099 -2.386904 -1.796865 0 -3.622753 0.958632 -3.206765 0 1.774257 0.418258 -5.553655 0 1.424234 1.389862 -5.915218 0 2.451994 0.604253 -4.715178 0 -1.36196 1.075009 1.146238 0 2.359515 -0.039529 -6.355817 0 -3.407676 1.451485 -1.255333 0 -4.162991 -1.583138 -2.950257