Gaussian 16 27-Mar-2019 Gaussian 16 20-Dec-2017 ES64L-G16RevB.01 RPBE1PBE Gen SP #p PBE1PBE/gen pseudo=read geom=allCheck guess=read scrf=(smd,solvent=Dichloromethane) int=ultrafine nosymm EmpiricalDispersion=GD3 GFInput 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 0 675.8655219999999 AuxInfo=1/0/N:4;5;7;9;11;13;15;16;18;20;22;24;26;27;29;31;33;35;37;38;40;42;44;46;48;49;51;53;55;57;59;60;62;64;66;68;73;75;77;80;83;86;88;72;3;70;89;90;1;2;6;8;10;12;14;17;19;21;23;25;28;30;32;34;36;39;41;43;45;47;50;52;54;56;58;61;63;65;67;69;71;74;76;78;79;81;82;84;85;87/rA:90nP0P0N0C0C0H0C0H0C0H0C0H0C0H0C0C0H0C0H0C0H0C0H0C0H0C0C0H0C0H0C0H0C0H0C0H0C0C0H0C0H0C0H0C0H0C0H0C0C0H0C0H0C0H0C0H0C0H0C0C0H0C0H0C0H0C0H0C0H0O0H0Cl0C0H0C0H0C0H0H0C0H0H0C0H0H0C0H0C0O0O0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8593,-2.6491,6.169;-.5165,-1.0158,6.8402;.4074,-2.3147,6.7609;2.4089,-1.5513,4.8372;3.3519,-.5421,5.057;3.8255,-.4309,6.0281;3.6864,.3299,4.0227;4.4215,1.1113,4.1966;3.0792,.2021,2.7743;3.3448,.8829,1.9692;2.1319,-.7999,2.5548;1.6592,-.9038,1.5814;1.797,-1.6769,3.5819;1.0648,-2.4612,3.4046;3.0896,-2.5839,7.4935;4.4451,-2.8223,7.2346;4.8021,-3.1094,6.2457;5.3634,-2.7332,8.2789;6.4147,-2.9225,8.0777;4.9381,-2.4264,9.5718;5.6618,-2.3654,10.3815;3.5835,-2.2113,9.8303;3.2462,-1.9838,10.8387;2.658,-2.2864,8.7917;1.6019,-2.1178,8.9856;1.7705,-4.3135,5.4662;.6899,-5.1401,5.7972;-.0831,-4.776,6.4688;.6073,-6.4202,5.2533;-.2307,-7.0628,5.5115;1.5979,-6.8736,4.3802;1.5332,-7.8737,3.9586;2.6766,-6.0505,4.0561;3.4582,-6.4055,3.3899;2.7693,-4.7706,4.5993;3.626,-4.1471,4.3559;.3442,.567,6.6609;1.1594,1.002,7.7156;1.2116,.432,8.6404;1.9058,2.1687,7.5798;2.537,2.5035,8.399;1.8416,2.9042,6.3946;2.4255,3.8153,6.2898;1.0343,2.4705,5.3437;.9911,3.0368,4.417;.2868,1.3012,5.4716;-.3302,.9632,4.6435;-1.8079,-1.0976,5.5721;-2.8025,-.1149,5.4844;-2.8114,.7234,6.1774;-3.7818,-.2084,4.4997;-4.5517,.5559,4.4301;-3.774,-1.2808,3.6043;-4.5407,-1.3509,2.8366;-2.7876,-2.2619,3.6952;-2.7816,-3.0993,3.0019;-1.8034,-2.1726,4.679;-1.0353,-2.9372,4.7597;-1.313,-1.0061,8.4659;-1.9099,.1568,8.9676;-1.8736,1.0838,8.4001;-2.5405,.1305,10.2093;-2.9986,1.0354,10.6003;-2.5758,-1.0515,10.9509;-3.0652,-1.0679,11.9217;-1.9793,-2.2098,10.4518;-2.0008,-3.1296,11.0308;-1.3476,-2.1905,9.2098;-.8733,-3.0869,8.8191;5.3516,-5.6699,6.3335;7.2286,-7.3459,7.1472;3.2359,-8.6973,7.7567;5.1524,-7.0056,6.7754;5.0962,-7.6671,5.9057;6.286,-7.44,7.6997;6.157,-8.5046,7.9394;6.3188,-6.6196,8.9884;7.1259,-6.979,9.6399;6.5461,-5.5729,8.7442;4.9781,-6.685,9.7198;5.0006,-6.0559,10.6191;4.7919,-7.715,10.0564;3.8389,-6.2274,8.8126;2.867,-6.3049,9.3146;3.9842,-5.1706,8.5535;3.7985,-6.975,7.4916;3.0489,-6.5492,6.8233;5.9889,-5.4656,5.0942;6.0657,-4.253,4.8008;6.378,-6.4691,4.4679; /global/hds/software/cpu/non-eb/Gaussian/g16_B.01/g16 -Hf 0 LindaWorkers=cib43-3,cib44-4 NProcShared=20 mem=20000MB chk=sp-tz.chk #p PBE1PBE/gen pseudo=read geom=allCheck guess=read scrf=(smd,solvent= 1/29=7,38=1,172=1/1 2/12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,24=10,25=1,30=1,70=32201,72=9,74=-13,75=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=9/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Carbonate + PPN Redundant internal coordinates found in file. (old form). 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 31 31 14 12 12 1 12 1 12 1 12 1 12 1 12 12 1 12 1 12 1 12 1 12 1 12 12 1 12 1 12 1 12 1 12 1 12 12 1 12 1 12 1 12 1 12 1 12 12 1 12 1 12 1 12 1 12 1 12 12 1 12 1 12 1 12 1 12 1 16 1 35 12 1 12 1 12 1 1 12 1 1 12 1 1 12 1 12 16 16 30.9737634 30.9737634 14.0030740 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 15.9949146 1.0078250 34.9688527 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 15.9949146 15.9949146 1 1 2 0 0 1 0 1 0 1 0 1 0 1 0 0 1 0 1 0 1 0 1 0 1 0 0 1 0 1 0 1 0 1 0 1 0 0 1 0 1 0 1 0 1 0 1 0 0 1 0 1 0 1 0 1 0 1 0 0 1 0 1 0 1 0 1 0 1 0 1 3 0 1 0 1 0 1 1 0 1 1 0 1 1 0 1 0 0 0 12.9400000 12.9400000 4.5500000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 5.6000000 1.0000000 14.2400000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 5.6000000 5.6000000 (Enter /global/hds/software/cpu/non-eb/Gaussian/g16_B.01/l101.exe) Structure from the checkpoint file: "sp-tz.chk" 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) 72 6-311+G(d) 70 89 90 6-311+G(d) 3 6-311+G(d) 4 5 7 9 11 13 15 16 18 20 22 24 26 27 29 31 33 35 37 38 40 42 44 46 48 49 51 53 55 57 59 60 62 64 66 68 73 75 77 80 83 86 88 6-311+G(d) 6 8 10 12 14 17 19 21 23 25 28 30 32 34 36 39 41 43 45 47 50 52 54 56 58 61 63 65 67 69 71 74 76 78 79 81 82 84 85 87 6-311+G(d) 1 2 6-311+G(d) 1 15 No pseudopotential on this center. 2 15 No pseudopotential on this center. 3 7 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 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 6 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 6 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 6 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 6 No pseudopotential on this center. 38 6 No pseudopotential on this center. 39 1 No pseudopotential on this center. 40 6 No pseudopotential on this center. 41 1 No pseudopotential on this center. 42 6 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 6 No pseudopotential on this center. 45 1 No pseudopotential on this center. 46 6 No pseudopotential on this center. 47 1 No pseudopotential on this center. 48 6 No pseudopotential on this center. 49 6 No pseudopotential on this center. 50 1 No pseudopotential on this center. 51 6 No pseudopotential on this center. 52 1 No pseudopotential on this center. 53 6 No pseudopotential on this center. 54 1 No pseudopotential on this center. 55 6 No pseudopotential on this center. 56 1 No pseudopotential on this center. 57 6 No pseudopotential on this center. 58 1 No pseudopotential on this center. 59 6 No pseudopotential on this center. 60 6 No pseudopotential on this center. 61 1 No pseudopotential on this center. 62 6 No pseudopotential on this center. 63 1 No pseudopotential on this center. 64 6 No pseudopotential on this center. 65 1 No pseudopotential on this center. 66 6 No pseudopotential on this center. 67 1 No pseudopotential on this center. 68 6 No pseudopotential on this center. 69 1 No pseudopotential on this center. 70 8 No pseudopotential on this center. 71 1 No pseudopotential on this center. 72 17 No pseudopotential on this center. 73 6 No pseudopotential on this center. 74 1 No pseudopotential on this center. 75 6 No pseudopotential on this center. 76 1 No pseudopotential on this center. 77 6 No pseudopotential on this center. 78 1 No pseudopotential on this center. 79 1 No pseudopotential on this center. 80 6 No pseudopotential on this center. 81 1 No pseudopotential on this center. 82 1 No pseudopotential on this center. 83 6 No pseudopotential on this center. 84 1 No pseudopotential on this center. 85 1 No pseudopotential on this center. 86 6 No pseudopotential on this center. 87 1 No pseudopotential on this center. 88 6 No pseudopotential on this center. 89 8 No pseudopotential on this center. 90 8 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 90 90 90 1.00e+00 60 T Grimme-D3 -0.0924942293 PCM SMD-Coulomb. Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 0.0846145 0.0414425 0.0398956 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1247 1245 1246 1247 1247 MxSgAt= 90 MxSgA2= 90. 1 Closed 1 1 1 -3083.87594905696 -3083.91559640734 -0.039647350375 -3083.95536334508 -0.039766937743 -3083.95558667379 -0.000223328710 -3083.95571559526 -0.000128921472 -3083.95571913711 -0.000003541852 -3083.95571982002 -0.000000682910 -3083.95571990203 -0.000000082009 -3083.95571990299 -0.000000000953 -3083.95571990389 -0.000000000906 -3083.95571990409 -0.000000000199 -3083.95571990418 -0.000000000092 -3083.95571990435 -0.000000000168 -3083.95571990410 0.000000000250 -3083.95571990 14 3.073704369927e+03 -2.229167068983e+04 8.604806335225e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2621440000 LenX= 2618055822 LenY= 2616380092 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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0.49087 0.49485 0.49873 0.50133 0.50843 0.50950 0.51112 0.51304 0.52039 0.52228 0.52519 0.53028 0.53289 0.53526 0.53665 0.53934 0.54262 0.54480 0.54587 0.54878 0.55227 0.55508 0.55556 0.55847 0.56025 0.56226 0.56730 0.56958 0.57371 0.57712 0.57837 0.58080 0.58338 0.58533 0.59068 0.59286 0.59455 0.59620 0.59698 0.60154 0.60431 0.60711 0.60917 0.61220 0.61278 0.62024 0.62156 0.62210 0.62476 0.63107 0.63179 0.63498 0.63649 0.63753 0.64213 0.64428 0.64904 0.65194 0.65287 0.65818 0.66449 0.66514 0.66790 0.67315 0.67444 0.67563 0.67870 0.67976 0.68157 0.68603 0.68718 0.68887 0.69068 0.69320 0.69465 0.69925 0.70019 0.70301 0.70488 0.70795 0.71073 0.71178 0.71367 0.71681 0.71820 0.72053 0.72136 0.72567 0.72663 0.72870 0.72897 0.73047 0.73290 0.73435 0.73529 0.73786 0.74011 0.74133 0.74385 0.74684 0.74755 0.74872 0.75107 0.75219 0.75418 0.75642 0.75802 0.76040 0.76255 0.76470 0.76674 0.76846 0.76983 0.77047 0.77485 0.77611 0.77824 0.77952 0.78190 0.78320 0.78577 0.78796 0.79064 0.79236 0.79360 0.79552 0.79864 0.80110 0.80137 0.80931 0.80996 0.81166 0.81404 0.81748 0.82130 0.82357 0.82419 0.82641 0.82980 0.83148 0.83202 0.83376 0.83973 0.84163 0.84533 0.84669 0.84873 0.85063 0.85331 0.85509 0.85780 0.85816 0.85999 0.86336 0.86554 0.86875 0.87011 0.87292 0.87554 0.87716 0.88059 0.88196 0.88772 0.89071 0.89260 0.89398 0.89592 0.89969 0.89988 0.90482 0.90824 0.91058 0.91821 0.92100 0.92464 0.92525 0.92914 0.93323 0.93523 0.93638 0.93980 0.94181 0.94644 0.95075 0.95275 0.95580 0.96184 0.96351 0.96965 0.97318 0.97702 0.97926 0.98391 0.99006 0.99289 0.99515 0.99818 1.00102 1.00474 1.00827 1.01172 1.01490 1.01782 1.02214 1.02321 1.02459 1.03286 1.03385 1.03869 1.04043 1.04832 1.05037 1.05283 1.05922 1.06062 1.06239 1.06551 1.06895 1.07261 1.07613 1.07973 1.08144 1.08418 1.08928 1.09398 1.09537 1.10541 1.10772 1.11065 1.11603 1.11836 1.12517 1.12686 1.13143 1.13581 1.13860 1.14137 1.14823 1.15072 1.16073 1.16375 1.16856 1.17353 1.17621 1.17731 1.18086 1.18322 1.18347 1.19196 1.19719 1.20292 1.20473 1.20564 1.20990 1.21409 1.21511 1.22154 1.22564 1.22750 1.23245 1.23425 1.23679 1.24080 1.24229 1.24457 1.24490 1.24924 1.25711 1.26044 1.26641 1.26967 1.27467 1.27714 1.27757 1.28535 1.28785 1.29197 1.29583 1.29731 1.30400 1.31381 1.31722 1.32146 1.32574 1.33262 1.33409 1.33501 1.34492 1.35240 1.35421 1.35848 1.36939 1.37690 1.38208 1.38331 1.38854 1.39203 1.39873 1.40392 1.41263 1.41614 1.43274 1.43743 1.44976 1.46093 1.46285 1.48054 1.48357 1.48636 1.48829 1.50834 1.51475 1.52620 1.53016 1.54539 1.55026 1.55755 1.55989 1.56163 1.56819 1.57252 1.57466 1.57682 1.57811 1.58148 1.58476 1.58931 1.59109 1.59679 1.60334 1.60498 1.60863 1.61442 1.61777 1.62106 1.62822 1.63226 1.63662 1.63783 1.65793 1.65907 1.66248 1.66730 1.67409 1.68242 1.68854 1.69338 1.69923 1.71359 1.72639 1.74833 1.75262 1.77416 1.77622 1.77684 1.78640 1.78946 1.79092 1.79386 1.79504 1.79871 1.80375 1.80878 1.81128 1.81523 1.81752 1.82083 1.82201 1.82795 1.83265 1.83609 1.83844 1.84029 1.84481 1.85375 1.85485 1.85540 1.85843 1.86268 1.86659 1.87199 1.87432 1.88042 1.88083 1.88221 1.89078 1.89252 1.89350 1.90009 1.90380 1.90625 1.91245 1.91997 1.92782 1.92938 1.93062 1.93360 1.93709 1.94014 1.94465 1.94693 1.95023 1.95619 1.95752 1.95784 1.96297 1.96392 1.96827 1.97425 1.98181 1.98471 1.98869 1.99613 2.00188 2.00552 2.00764 2.01168 2.01466 2.01519 2.02027 2.02385 2.02497 2.02998 2.03926 2.04510 2.04732 2.05556 2.06513 2.06851 2.07893 2.08157 2.08477 2.09514 2.10490 2.11393 2.11580 2.12603 2.14262 2.14870 2.15256 2.16172 2.17159 2.18668 2.19877 2.20342 2.20963 2.23891 2.24259 2.25065 2.25616 2.26431 2.26621 2.27455 2.27857 2.27953 2.28751 2.29316 2.29710 2.30179 2.30557 2.31162 2.31315 2.31578 2.32802 2.32949 2.33214 2.33339 2.33693 2.34002 2.34109 2.34353 2.34526 2.35068 2.35345 2.36168 2.36586 2.36740 2.36856 2.37856 2.39109 2.40095 2.40682 2.41571 2.42126 2.44701 2.45387 2.48169 2.49427 2.50176 2.51065 2.51661 2.52029 2.53036 2.53826 2.54940 2.55585 2.55754 2.57292 2.57514 2.57843 2.58644 2.59162 2.60496 2.62181 2.62373 2.63256 2.63845 2.65599 2.66246 2.66774 2.67146 2.68389 2.69211 2.71098 2.71507 2.71755 2.72722 2.73706 2.74303 2.75791 2.76217 2.78141 2.79972 2.81058 2.81887 2.82775 2.83161 2.83862 2.84297 2.84646 2.85247 2.85499 2.86880 2.87109 2.87632 2.88058 2.88208 2.89234 2.89511 2.90273 2.90763 2.91281 2.91930 2.92272 2.92848 2.92982 2.93370 2.93658 2.94447 2.94851 2.95436 2.95612 2.95847 2.96767 2.96974 2.97585 2.98335 2.98646 2.98870 2.99704 2.99836 3.00270 3.00501 3.00837 3.02304 3.02939 3.03890 3.04423 3.05686 3.05838 3.06220 3.07306 3.08232 3.08798 3.09680 3.11345 3.12247 3.12308 3.13621 3.13936 3.14994 3.16655 3.17092 3.17558 3.20561 3.20831 3.22769 3.23078 3.23635 3.25774 3.26060 3.27034 3.28311 3.28643 3.30337 3.31667 3.32186 3.33288 3.33499 3.33907 3.34376 3.34516 3.34658 3.34750 3.35426 3.35825 3.36042 3.36236 3.36779 3.37114 3.37278 3.37586 3.38099 3.38157 3.38505 3.38823 3.39443 3.39664 3.40309 3.41217 3.41375 3.41719 3.42336 3.42455 3.43232 3.43936 3.44292 3.46251 3.46708 3.48031 3.49279 3.49535 3.50436 3.51737 3.52797 3.53922 3.54302 3.57699 3.63895 3.64258 3.64519 3.65967 3.68119 3.68270 3.68937 3.71143 3.72475 3.72944 3.73836 3.75886 3.76321 3.77187 3.77969 3.78167 3.78681 3.79889 3.80600 3.81769 3.82187 3.83827 3.84793 4.04915 4.05717 4.06599 4.07588 4.08561 4.08667 4.09130 4.10007 4.10360 4.11127 4.11702 4.12470 4.12773 4.13680 4.14945 4.17421 4.21396 4.22739 4.26019 4.27297 4.41310 4.80571 4.81012 4.81146 4.81354 4.81968 4.82103 5.21201 5.23550 5.28017 5.30559 5.33789 5.46206 5.64251 5.98815 6.02447 7.48816 7.56539 9.94326 14.27330 14.31227 14.32720 14.35840 14.37074 14.41334 23.48810 23.50259 23.54371 23.55876 23.56502 23.58850 23.66062 23.80804 23.85111 23.89360 23.96235 23.96599 23.97986 23.98182 23.98561 23.98956 24.00288 24.00807 24.01281 24.02096 24.02807 24.03189 24.04389 24.05497 24.05646 24.12634 24.12874 24.13256 24.13778 24.13815 24.14349 24.14414 24.14713 24.14816 24.15309 24.15721 24.15919 24.23581 24.23751 24.23875 24.24327 24.24542 24.25012 26.20319 26.30344 26.91276 35.68432 50.14588 50.16894 50.23892 163.88195 163.96091 216.16357 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 90 P P N C C H C H C H C H C H C C H C H C H C H C H C C H C H C H C H C H C C H C H C H C H C H C C H C H C H C H C H C C H C H C H C H C H O H Cl C H C H C H H C H H C H H C H C O O -1.067432 -1.356947 0.575625 1.173515 0.056351 0.303053 -0.765069 0.266304 -0.275163 0.275462 -0.740036 0.271514 -0.327622 0.294713 0.622051 -0.103092 0.357833 -0.600088 0.262555 -0.496921 0.277969 -0.537191 0.270412 -0.440448 0.350717 0.940542 0.116745 0.306344 -0.809710 0.269858 -0.375012 0.277955 -0.688797 0.276042 -0.148344 0.330372 1.153200 -0.575517 0.310761 -0.524783 0.270936 -0.374379 0.277888 -0.543484 0.266730 -0.228008 0.302883 0.581278 -0.223600 0.285104 -0.847782 0.277202 -0.191621 0.281348 -0.456439 0.276319 -0.088782 0.366997 0.590016 -0.043974 0.267705 -0.489940 0.276885 -0.173735 0.280390 -0.639293 0.274168 0.261611 0.311621 0.221993 0.294820 -0.200451 -0.357722 0.295692 -1.232468 0.294339 -0.436165 0.266133 0.293992 -1.117054 0.271485 0.287465 -0.911372 0.278269 0.369108 1.130420 0.365137 0.107266 -0.442577 -0.434077 -0.00000 -21.9726 20.3944 5.9955 30.5724 -425.7875 -429.4060 -205.3744 135.0640 -93.2566 102.6749 -72.2648 -75.8834 148.1483 135.0640 -93.2566 102.6749 -2561.4674 3595.7938 -4771.5189 -1363.2222 1701.0776 -2448.8805 -963.7039 1394.4874 -2721.7586 604.5020 -27051.6536 -39309.3688 -73407.3882 13928.6540 -14400.8037 14577.9696 23946.4486 -13238.0815 20250.5133 -13663.8124 -19113.0872 -24384.4687 9439.5436 -7707.2903 5805.8422 GINC-C43-3 TORSTEFJ 2019-03-27T00:00:00.000 0 Carbonate + PPN 0 1 Version=ES64L-G16RevB.01 HF=-3083.9557199 RMSD=2.722e-09 Dipole=-8.6446913,8.0237732,2.358803 Quadrupole=-53.7271292,-56.4174639,110.1445931,100.416769,-69.3340045,76.3362965 PG=C01 [X(C43H40Cl1N1O3P2)] 0 1.859322343 -2.6491302659 6.1689702336 0 -0.5165145589 -1.0157506062 6.8402389841 0 0.4073981246 -2.3146806358 6.7608977552 0 2.4089151236 -1.5512698602 4.8371934112 0 3.3518508432 -0.5421258219 5.057032133 0 3.8255409119 -0.4309381786 6.0280972498 0 3.6863981859 0.3298565181 4.0227402983 0 4.4215317793 1.1113476495 4.1966259187 0 3.0792048702 0.2021218407 2.774335861 0 3.3448228908 0.8828910867 1.9692474943 0 2.1319356404 -0.7999178735 2.5547958769 0 1.6592469326 -0.9038161988 1.5814246019 0 1.7970130643 -1.6768859667 3.5818667444 0 1.0648028256 -2.4612261709 3.4046356511 0 3.0896121314 -2.5839086215 7.4935222309 0 4.4450721607 -2.822335448 7.234592868 0 4.8021342863 -3.1094158348 6.2457493017 0 5.363375765 -2.7331851637 8.2789276322 0 6.4146685692 -2.922457272 8.0777047448 0 4.9381089543 -2.4263975259 9.5718211763 0 5.6617758853 -2.3654489385 10.381456089 0 3.5834945636 -2.2113374821 9.8303261018 0 3.2462481264 -1.9838328955 10.8387100806 0 2.6579562731 -2.2864069875 8.7917375577 0 1.6018650176 -2.1178441235 8.9856084191 0 1.7704617408 -4.3135358825 5.4661527692 0 0.6898969089 -5.1400653174 5.7972481168 0 -0.0830873063 -4.7760348245 6.4688207239 0 0.6073290354 -6.4201796916 5.2533199825 0 -0.2307117841 -7.0628333919 5.5115239443 0 1.5978882311 -6.8736027674 4.3802165582 0 1.5331552977 -7.8737282802 3.9585569082 0 2.6765792093 -6.0504728965 4.0561293091 0 3.4581916657 -6.4055339656 3.3899025771 0 2.7692779775 -4.7706356543 4.5992858734 0 3.6259841746 -4.1470518992 4.3558566189 0 0.3442192069 0.5670042622 6.6608877236 0 1.1594220755 1.0020400575 7.7156211939 0 1.2116002643 0.4320223286 8.6404478328 0 1.9057642285 2.168691766 7.5797892466 0 2.5369689135 2.5034652551 8.3990003288 0 1.8415505197 2.9041894279 6.3945827505 0 2.425452189 3.8153402095 6.2898126703 0 1.0343143818 2.4704504799 5.3436811238 0 0.9910517707 3.0368457403 4.417013613 0 0.2867989316 1.3011524742 5.4716063439 0 -0.3301735469 0.9632065604 4.6435238483 0 -1.8078813105 -1.0976007468 5.5720909709 0 -2.8025445788 -0.1148875053 5.4844000405 0 -2.8114315246 0.7234322449 6.1774108542 0 -3.7818093553 -0.2084286163 4.4997158589 0 -4.5516785717 0.5558811706 4.4301301367 0 -3.7739726657 -1.2807697385 3.6043477834 0 -4.5406830781 -1.3508520454 2.8365679704 0 -2.7876024529 -2.2619441959 3.6952284656 0 -2.7815904645 -3.0992984953 3.0018897107 0 -1.8034394971 -2.1726210237 4.6789618295 0 -1.035260496 -2.9372454771 4.759659857 0 -1.3130460449 -1.0060951103 8.4659327129 0 -1.9099126296 0.1568188208 8.9675635144 0 -1.8735663648 1.0838079652 8.4001283956 0 -2.5404541431 0.1304917615 10.209288168 0 -2.998576502 1.0353919949 10.6002637238 0 -2.5757950411 -1.0515260054 10.9509383458 0 -3.0651855733 -1.0679352435 11.9216572811 0 -1.9792761532 -2.2097526121 10.4517701051 0 -2.0008322818 -3.1295754359 11.0307673175 0 -1.3475810555 -2.190480653 9.2097824118 0 -0.8732731432 -3.0868819202 8.8190577636 0 5.3515818258 -5.6699494296 6.3334534551 0 7.2286341372 -7.3459334304 7.1471898307 0 3.235880943 -8.6973025797 7.7567204126 0 5.1523893432 -7.005605638 6.7753752323 0 5.0962088909 -7.6671084217 5.9057196449 0 6.2859578931 -7.4399878274 7.6996518296 0 6.1570222727 -8.5046471095 7.9394299037 0 6.3188296633 -6.6196107053 8.9883664664 0 7.1259423115 -6.9790355034 9.6399335589 0 6.5460641729 -5.5729229194 8.7442398543 0 4.9781491959 -6.6849713711 9.7197997893 0 5.000620101 -6.0559423198 10.619146677 0 4.7919456749 -7.7149820378 10.0564498893 0 3.8389216958 -6.2274074646 8.8125767307 0 2.8670328918 -6.3048845588 9.3146117581 0 3.9841669681 -5.1705597813 8.5535477924 0 3.7984767514 -6.9750299522 7.4915848026 0 3.0488892255 -6.5492059721 6.8233476566 0 5.9888501376 -5.4656178587 5.0941694032 0 6.0656509831 -4.2530360846 4.8008051945 0 6.3780060545 -6.4690583821 4.467929428