Gaussian 16 16-Mar-2020 Gaussian 16 25-Dec-2016 AM64L-G16RevA.03 RB3LYP GenECP SP #p B3LYP/genecp EmpiricalDispersion=GD3 nosymm scf(maxcyc=400,XQC) gfinputgfprint pop=full sp SCRF(SMD,Solvent=Benzene) 222.99007 0 1 AuxInfo=1/0/N:5,4,6,3,1,12,15,2,18/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3/rA:18C3C3C3C3C3C3HHHHHCHHCHHI/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s5;s6;s2;s12;s12;s12;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;; g16 /mnt/data/applications/G16/g16/l1.exe "/scratch/Gau-107730.inp" -scrdir="/scratch/" nprocshared=24 mem=110GB chk=PhCH2CH2I_solv_bb #p B3LYP/genecp EmpiricalDispersion=GD3 nosymm scf(maxcyc=400,XQC) gfi 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=8,24=110,25=1,30=1,70=32201,72=12,74=-5,124=31/1,2,3 4//1 5/5=2,7=400,8=3,13=1,38=5,53=12/2,8 6/7=3,28=1/1 99/5=1,9=1/99 PhCH2CH2I - use genecp 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 12 12 12 12 12 12 1 1 1 1 1 12 1 1 12 1 1 127 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 126.9004000 0 0 0 0 0 0 1 1 1 1 1 0 1 1 0 1 1 5 -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 /mnt/data/applications/G16/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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4095 NPrTT= 14034 LenC2= 4047 LenP2D= 10761. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 246 RedAO= T EigKep= 2.72D-06 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 (5D, 7F) 18 S 2 1.00 7.2420000000e-01 4.6530000000e-01 -2.9731048000e+00 3.4827643000e+00 S 1 1.00 1.3360000000e-01 1.0000000000e+00 P 2 1.00 1.2900000000e+00 3.1800000000e-01 -2.0923770000e-01 1.1035347000e+00 P 1 1.00 1.0530000000e-01 1.0000000000e+00 P 1 1.00 3.0800000000e-02 1.0000000000e+00 D 1 1.00 2.9400000000e-01 1.0000000000e+00 1 2 3 4 5 6 12 15 7 8 9 10 11 13 14 16 17 6-311+G(d,p) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 53 7 F and up 0 1 2 2 2 1.0715702 44.1936028 12.9367609 3.1956412 0.8589806 -0.07476210 -30.08112240 -75.37227210 -22.05637580 -1.69795850 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - F 0 1 2 2 2 127.9202670 78.6211465 36.5146237 9.9065681 1.9420086 2.93800360 41.24712670 287.86800950 114.37585060 37.65477140 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - F 0 1 2 2 2 13.0035304 76.0331404 24.1961684 6.4053433 1.5851786 2.22226300 39.40908310 177.40750020 77.98894620 25.75476410 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - F 0 1 2 2 2 40.4278108 28.9084375 15.6268936 4.1442856 0.9377235 7.05243600 33.30416350 186.94538750 71.96883610 9.36306570 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 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 18 18 18 1.00e+00 60 F Grimme-D3 -0.0140360786 PCM SMD-Coulomb. Total charges None On-the-fly selection Benzene 2.270600 2.253301 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 222.99007 AuxInfo=1/0/N:5,4,6,3,1,12,15,2,18/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3/rA:18C3C3C3C3C3C3HHHHHCHHCHHI/rB:s1;s2;s3;s4;s1s5;s1;s3;s4;s5;s6;s2;s12;s12;s12;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;; 0.000000 1.403572 0.000000 2.413659 1.403595 0.000000 2.791371 2.435935 1.397899 0.000000 2.423352 2.818050 2.423200 1.398897 0.000000 1.397938 2.435825 2.791164 2.418320 1.398916 0.000000 1.088383 2.157820 3.401012 3.879744 3.407789 2.156288 0.000000 3.400961 2.157707 1.088468 2.156418 3.407809 3.879623 4.301368 0.000000 3.878696 3.417403 2.155718 1.087346 2.159967 3.405714 4.967068 2.478782 0.000000 3.409255 3.905167 3.409253 2.160709 1.087123 2.160534 4.305949 4.306207 2.491237 0.000000 2.155858 3.417410 3.878536 3.405655 2.159865 1.087392 2.478760 4.966993 4.307253 2.490738 0.000000 2.538418 1.516568 2.538019 3.826661 4.334144 3.826881 2.736458 2.735485 4.692644 5.421245 4.693160 0.000000 2.691642 2.158930 3.392540 4.563919 4.836772 4.068946 2.486960 3.712491 5.504666 5.904430 4.763681 1.095615 0.000000 3.391859 2.158642 2.691593 4.068626 4.836108 4.563066 3.712040 2.487073 4.763294 5.903778 5.503853 1.095635 1.765876 0.000000 3.316412 2.487273 3.313824 4.526180 5.028954 4.528075 3.399493 3.394661 5.326592 6.076006 5.329676 1.529936 2.159348 2.159457 0.000000 3.766939 2.774367 3.141094 4.295417 4.995043 4.773087 4.097757 3.014114 4.929830 5.989063 5.658683 2.189824 3.082700 2.521197 1.091330 0.000000 3.145188 2.774864 3.764754 4.771780 4.996104 4.298894 3.021199 4.093287 5.656067 5.990138 4.934927 2.189844 2.520897 3.082784 1.091319 1.782470 0.000000 5.302928 4.491350 5.300549 6.611575 7.183099 6.613499 5.129761 5.124999 7.345258 8.244926 7.348583 3.111717 3.231002 3.230908 2.192828 2.692056 2.691894 0.000000 4.3915535 0.2883592 0.2774826 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 255 255 255 255 255 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -321.547434755760 -321.640982843393 -0.093548087633 -321.763777604415 -0.122794761022 -321.769315684027 -0.005538079612 -321.771518592844 -0.002202908817 -321.771581023320 -0.000062430476 -321.771600267040 -0.000019243720 -321.771600524566 -0.000000257526 -321.771600564004 -0.000000039438 -321.771600565783 -0.000000001780 -321.771600565836 -0.000000000053 -321.771600565860 -0.000000000025 -321.771600565864 -0.000000000003 -321.771600566 13 3.118936038789e+02 -1.496603867286e+03 4.847407155094e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14763811905 LenY= 14763746439 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. alpha 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -10.218611 -10.190914 -10.185405 -10.180590 -10.180511 -10.179579 -10.179559 -10.179109 -0.865544 -0.803496 -0.751375 -0.741684 -0.673336 -0.613531 -0.612148 -0.584789 -0.517733 -0.482282 -0.462921 -0.442773 -0.425517 -0.425377 -0.414917 -0.370319 -0.367845 -0.362164 -0.344765 -0.325874 -0.261980 -0.258976 -0.255340 -0.252346 -0.046024 -0.020601 -0.011187 0.006285 0.018666 0.022703 0.029536 0.041107 0.042709 0.050127 0.058420 0.060450 0.063431 0.070467 0.074458 0.080963 0.087857 0.096853 0.106838 0.111781 0.115110 0.121473 0.134719 0.139652 0.141780 0.155617 0.158464 0.162976 0.163469 0.173513 0.182952 0.185722 0.186848 0.198076 0.200995 0.203997 0.211708 0.224200 0.228217 0.234307 0.236832 0.242350 0.243629 0.246318 0.256764 0.262709 0.273587 0.280956 0.292926 0.323425 0.329852 0.331896 0.340544 0.361878 0.377958 0.417493 0.430518 0.442026 0.447774 0.471403 0.482690 0.489879 0.506192 0.517646 0.518105 0.528696 0.538152 0.546734 0.548000 0.555428 0.563355 0.567046 0.584028 0.609171 0.626067 0.633555 0.650185 0.650532 0.661355 0.665973 0.673644 0.688546 0.694024 0.695075 0.713415 0.723738 0.736445 0.739681 0.750986 0.762079 0.796246 0.805255 0.826861 0.833248 0.844621 0.855297 0.867518 0.894321 0.901787 0.907408 0.973246 1.007067 1.013652 1.013981 1.030688 1.067859 1.076843 1.090757 1.127595 1.132405 1.188333 1.304685 1.352477 1.384423 1.390437 1.472991 1.475092 1.495893 1.519462 1.543847 1.546862 1.566077 1.568043 1.586724 1.611172 1.615976 1.621599 1.646111 1.654125 1.669000 1.706583 1.736308 1.738015 1.741868 1.772858 1.785147 1.811361 1.823040 1.885328 1.886963 1.921191 1.923423 1.939181 1.940414 1.955310 1.992188 2.010762 2.046200 2.073942 2.088278 2.092120 2.150823 2.188035 2.224973 2.303792 2.324228 2.361100 2.377030 2.384633 2.393643 2.408772 2.465145 2.506839 2.550221 2.559352 2.619435 2.657884 2.663660 2.681101 2.682449 2.694599 2.708142 2.734277 2.736783 2.761789 2.790687 2.794077 2.805010 2.828140 2.835085 2.878740 2.895994 2.899449 2.918906 2.933877 2.942493 3.087735 3.150396 3.163931 3.303199 3.337752 3.366457 3.482271 3.516699 3.607424 3.684194 3.733183 3.829693 3.980524 4.029498 4.132514 4.140197 4.144842 4.326507 4.835186 12.323059 23.587823 23.810322 23.881681 23.944266 23.955398 24.065723 24.078548 24.174217 15.961049 15.955300 15.957289 15.953109 15.952795 15.954167 15.954684 15.955356 1.466537 1.375598 1.600293 1.405203 0.992068 1.076990 1.442573 1.368849 1.020492 1.120227 1.308307 1.287557 1.224560 1.226697 1.125224 1.167651 1.122070 1.151822 1.378558 1.100919 1.075006 0.747018 0.558309 0.960526 1.061962 1.238068 1.149128 0.324586 0.261539 0.264994 0.275956 0.311812 0.235090 0.252214 0.236419 0.335368 0.240042 0.283920 0.298430 0.314938 0.308492 0.387828 0.323930 0.398327 0.493759 0.714080 0.347498 0.382683 0.527404 0.672988 0.414896 0.556200 0.638860 0.471292 0.495021 0.577806 0.573505 0.779515 0.733058 0.753248 0.638834 0.649215 0.915732 0.850509 0.680437 0.566954 1.020540 0.727509 0.585708 0.900687 1.138233 0.515931 0.811594 1.407815 1.322070 1.318591 1.516546 0.919186 0.897532 1.298292 1.023620 1.008289 1.150049 1.290698 1.156845 1.676699 1.305196 1.187758 1.857737 1.445472 1.453658 1.476321 1.531455 1.683588 1.311149 1.135794 1.387338 1.546816 1.723586 1.865268 1.626294 1.734481 1.729401 1.898561 1.635899 1.860745 1.871136 2.075280 1.918650 2.035766 1.722842 1.886070 1.920435 1.908255 1.620967 2.086794 1.776419 2.265196 2.163879 1.940660 2.308041 1.811439 2.193879 1.994860 1.907980 1.933947 2.075529 1.967382 1.949328 1.927360 1.938940 2.147930 2.057348 2.027665 2.011066 2.472834 2.295166 2.228667 2.282471 2.378051 2.479922 2.593459 2.613194 2.766632 2.429785 2.369818 2.472397 2.610016 2.561859 2.624473 2.575880 2.594397 2.400445 2.662954 2.522857 2.724484 2.510389 2.857239 2.582440 2.835263 2.787135 2.847194 3.187544 2.995315 3.134933 3.118269 3.225203 3.201637 3.220425 3.446134 3.283349 3.113467 2.969187 3.458840 3.305972 3.585419 3.751670 3.462907 3.459676 3.427806 3.702271 4.147563 4.687189 4.769650 3.950964 4.758133 4.483665 4.604600 3.746074 4.179252 4.206703 5.948368 4.315914 4.091189 4.327504 4.604707 4.161870 4.016875 4.140055 4.957545 4.320687 5.757223 5.997986 4.872232 4.670736 6.323454 5.986507 5.076594 5.001730 6.096455 6.426510 6.373703 7.118702 6.565403 7.223020 7.143142 6.964582 6.960344 5.975931 6.871257 6.343194 6.463589 6.807724 6.944636 7.222275 7.145036 7.193897 7.443105 7.808966 2.889606 60.243943 60.290557 60.311611 60.384644 60.386432 60.388161 60.389478 60.399789 3.118936038789D+02 PT719.900S 2020-03-16T16:05:55.000Z -10.17958 -10.17956 -10.17911 -0.86554 -0.80350 -0.75137 -0.74168 -0.67334 -0.61353 -0.61215 -0.58479 -0.51773 -0.48228 -0.46292 -0.44277 -0.42552 -0.42538 -0.41492 -0.37032 -0.36784 -0.36216 -0.34476 -0.32587 -0.26198 -0.25898 -0.25534 -0.25235 -0.04602 -0.02060 -0.01119 0.00629 0.01867 0.02270 0.02954 0.04111 0.04271 0.05013 0.05842 0.06045 0.06343 0.07047 0.07446 0.08096 0.08786 0.09685 0.10684 0.11178 0.11511 0.12147 0.13472 0.13965 0.14178 0.15562 0.15846 0.16298 0.16347 0.17351 0.18295 0.18572 0.18685 0.19808 0.20100 0.20400 0.21171 0.22420 0.22822 0.23431 0.23683 0.24235 0.24363 0.24632 0.25676 0.26271 0.27359 0.28096 0.29293 0.32342 0.32985 0.33190 0.34054 0.36188 0.37796 0.41749 0.43052 0.44203 0.44777 0.47140 0.48269 0.48988 0.50619 0.51765 0.51811 0.52870 0.53815 0.54673 0.54800 0.55543 0.56336 0.56705 0.58403 0.60917 0.62607 0.63356 0.65018 0.65053 0.66136 0.66597 0.67364 0.68855 0.69402 0.69508 0.71342 0.72374 0.73644 0.73968 0.75099 0.76208 0.79625 0.80526 0.82686 0.83325 0.84462 0.85530 0.86752 0.89432 0.90179 0.90741 0.97325 1.00707 1.01365 1.01398 1.03069 1.06786 1.07684 1.09076 1.12760 1.13241 1.18833 1.30469 1.35248 1.38442 1.39044 1.47299 1.47509 1.49589 1.51946 1.54385 1.54686 1.56608 1.56804 1.58672 1.61117 1.61598 1.62160 1.64611 1.65413 1.66900 1.70658 1.73631 1.73801 1.74187 1.77286 1.78515 1.81136 1.82304 1.88533 1.88696 1.92119 1.92342 1.93918 1.94041 1.95531 1.99219 2.01076 2.04620 2.07394 2.08828 2.09212 2.15082 2.18803 2.22497 2.30379 2.32423 2.36110 2.37703 2.38463 2.39364 2.40877 2.46515 2.50684 2.55022 2.55935 2.61943 2.65788 2.66366 2.68110 2.68245 2.69460 2.70814 2.73428 2.73678 2.76179 2.79069 2.79408 2.80501 2.82814 2.83508 2.87874 2.89599 2.89945 2.91891 2.93388 2.94249 3.08773 3.15040 3.16393 3.30320 3.33775 3.36646 3.48227 3.51670 3.60742 3.68419 3.73318 3.82969 3.98052 4.02950 4.13251 4.14020 4.14484 4.32651 4.83519 12.32306 23.58782 23.81032 23.88168 23.94427 23.95540 24.06572 24.07855 24.17422 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 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239 240 241 242 243 244 245 246 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 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 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 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|6 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|7 H 1S|2S|3S|4PX|4PY|4PZ|8 H 1S|2S|3S|4PX|4PY|4PZ|9 H 1S|2S|3S|4PX|4PY|4PZ|10 H 1S|2S|3S|4PX|4PY|4PZ|11 H 1S|2S|3S|4PX|4PY|4PZ|12 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|13 H 1S|2S|3S|4PX|4PY|4PZ|14 H 1S|2S|3S|4PX|4PY|4PZ|15 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|16 H 1S|2S|3S|4PX|4PY|4PZ|17 H 1S|2S|3S|4PX|4PY|4PZ|18 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2 1.10329 0.88531 0.23808 0.23663 0.17304 0.76736 0.52061 0.51902 0.42628 0.45067 0.16916 0.20927 0.36932 0.03702 0.10060 0.05142 0.03732 0.00388 0.00860 0.00519 0.01861 0.02086 1.10331 0.88543 0.23841 0.23066 0.17139 0.76964 0.52582 0.51818 0.42556 0.39546 0.20246 0.21578 0.36242 -0.36177 -0.20559 -0.20888 -0.03951 0.00406 0.01033 0.00938 0.02386 0.02405 1.10329 0.88531 0.23378 0.24092 0.17305 0.76735 0.51472 0.52488 0.42629 0.45061 0.24080 0.13797 0.36929 0.03608 0.05130 0.09987 0.03737 0.00388 0.00336 0.01043 0.02286 0.01661 1.10329 0.88533 0.24004 0.23682 0.17002 0.76831 0.52523 0.52006 0.42078 0.42998 0.17480 0.21746 0.36597 0.14385 -0.01824 0.02281 0.01919 0.00377 0.00892 0.00537 0.01837 0.02165 1.10329 0.88533 0.23952 0.23669 0.17124 0.76735 0.52449 0.51978 0.42315 0.43813 0.17498 0.21873 0.36818 -0.03707 -0.01617 0.01723 0.01958 0.00376 0.00869 0.00524 0.01861 0.02148 1.10329 0.88533 0.23552 0.24131 0.17002 0.76831 0.51806 0.52718 0.42078 0.42999 0.24030 0.15219 0.36598 0.14420 0.03561 -0.03056 0.01934 0.00378 0.00348 0.01081 0.02296 0.01705 0.27624 0.48077 0.08366 0.00700 0.01205 0.00598 0.27622 0.48083 0.08365 0.01477 0.00428 0.00598 0.27630 0.47967 0.07435 0.00692 0.01210 0.00589 0.27628 0.47946 0.07537 0.00686 0.01211 0.00597 0.27629 0.47971 0.07438 0.01475 0.00428 0.00589 1.10320 0.88562 0.22443 0.21495 0.20821 0.75410 0.51901 0.50790 0.49817 0.41337 0.31328 0.24191 0.23421 -0.01379 0.02099 0.01124 0.02605 0.01166 0.01311 0.01289 0.01001 0.01199 0.27695 0.46234 0.07511 0.00653 0.00900 0.00656 0.27694 0.46227 0.07487 0.01132 0.00427 0.00651 1.10350 0.88547 0.21594 0.17526 0.22408 0.76786 0.50586 0.44003 0.52179 0.57208 0.37004 0.31425 0.28497 -0.03518 0.01200 0.01196 0.02108 0.00977 0.01423 0.01073 0.00697 0.00944 0.27593 0.44662 0.04310 0.00753 0.00833 0.00669 0.27593 0.44656 0.04300 0.01124 0.00470 0.00662 0.73482 1.26679 0.95861 0.79465 1.03947 0.77327 0.51643 0.89957 0.03206 0.01624 0.04180 0.00541 0.00149 0.00402 0.00801 0.01290 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C C C C H H H H H C H H C H H I -0.351536 0.699540 -0.350007 -0.283747 -0.112216 -0.284935 0.134298 0.134264 0.144766 0.143964 0.144703 -0.222507 0.163493 0.163827 -0.442115 0.211798 0.211955 -0.105545 -0.00000 -1.1905 2.0652 -0.3635 2.4113 -65.2816 -72.7467 -74.2441 2.7375 -1.6708 3.5748 5.4759 -1.9892 -3.4866 2.7375 -1.6708 3.5748 97.1422 149.7587 -129.2966 31.1283 43.3091 -42.9015 44.6572 37.7863 -53.6011 3.3718 -1049.0566 -2355.1852 -526.6934 459.4151 -107.9912 430.0630 404.2117 -114.3800 398.4329 -552.1212 -299.2547 -533.9733 125.5866 -34.8338 185.3624 GINC-KIMIK2193 DNELSON 2020-03-16T00:00:00.000Z 0 PhCH2CH2I - use genecp 0 1 Version=AM64L-G16RevA.03 HF=-321.7716006 RMSD=5.060e-09 Dipole=-0.4683747,0.8125086,-0.1430062 Quadrupole=4.0711843,-1.4789541,-2.5922302,2.0352909,-1.242203,2.6577945 PG=C01 [X(C8H9I1)] 0 -2.422752 0.238895 -0.026526 0 -1.019322 0.220444 -0.034081 0 -0.331314 1.443635 -0.011093 0 -1.026961 2.655894 0.013927 0 -2.425836 2.661817 0.019041 0 -3.122457 1.448863 -0.00163 0 -2.970197 -0.701574 -0.046542 0 0.757125 1.44507 -0.018976 0 -0.477429 3.594087 0.025322 0 -2.968627 3.603595 0.035403 0 -4.20984 1.44449 -0.002455 0 -0.262118 -1.093436 -0.015647 0 -0.830794 -1.870189 -0.538747 0 0.698915 -0.988004 -0.531123 0 -0.021808 -1.522893 1.432981 0 0.589365 -0.803722 1.980943 0 -0.954489 -1.694592 1.972983 0 1.071501 -3.419213 1.563911