Gaussian 16 10-Sep-2014 Gaussian 16 25-Dec-2016 AM64L-G16RevA.03 UB3LYP Gen SP #p b3lyp/gen EmpiricalDispersion=GD3BJ pseudo=read scrf=(solvent=n,n-DiMethylFormamide,pcm,read) nosymm pop=(Orbitals=20) 453.8106999999999 -1 2 AuxInfo=1/0/N:3,8,4,9,2,7,5,10,1,6,20,19;22,25;23,26;24,27;28;21/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11-1,12-1;3*1.1,2.1;;/rA:28nC3C3C3C3C3C3C3C3C3C3HHHHHHHHNNReC2C2C2O1O1O1Cl0/rB:s1;s2;s3;s4;s1;s6;s7;s8;s9;s2;s3;s4;s5;s7;s8;s9;s10;s6s10;s1s5;s19s20;s21;s21;s21;s22;s23;s24;;/rC:-2.3019,.2767,.0312;-.8841,.3564,-.0587;-.245,1.5749,-.0351;-1.0195,2.7609,.0844;-2.392,2.6371,.1683;-3.0403,-.9465,.0275;-2.4505,-2.2371,-.0777;-3.2309,-3.3706,-.0664;-4.6408,-3.2393,.057;-5.1702,-1.9683,.1571;-.3018,-.5604,-.146;.8431,1.6269,-.1048;-.5584,3.7478,.1092;-3.0255,3.5205,.2609;-1.3684,-2.3239,-.1698;-2.7702,-4.3567,-.1502;-5.2995,-4.1072,.0718;-6.2469,-1.8203,.2531;-4.4262,-.8354,.1412;-3.0475,1.4509,.1406;-5.242,1.2139,.2301;-5.3221,1.2701,2.1103;-7.0985,.7469,.1326;-5.6961,3.0735,.1257;-5.362,1.2982,3.2778;-8.2169,.4258,.0659;-5.9335,4.2124,.0555;-5.0454,1.0676,-2.5485;/R:/0/N:3,8,4,9,2,7,5,10,22,23,24,1,6,20,19,25,26,27,21;28/E:(1,2)(3,4)(5,6)(7,8)(9,10,11)(12,13)(14,15)(16,17,18);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.2,12.3,13.3,16.1,17.1,18.1,19.5; g16 /mnt/data/applications/G16/g16/l1.exe "/scratch/Gau-11386.inp" -scrdir="/scratch/" mem=20GB chk=re-bpy-co3-cl-1e_eq.chk #p b3lyp/gen EmpiricalDispersion=GD3BJ pseudo=read scrf=(solvent=n,n-D 1/38=1,40=2,172=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2203,72=148,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=148/2 6/7=2,8=2,9=2,10=2,28=1,96=20/1 99/5=1,9=1/99 Title Card Required 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 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 14 14 187 12 12 12 16 16 16 35 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 186.9560000 12.0000000 12.0000000 12.0000000 15.9949146 15.9949146 15.9949146 34.9688527 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 2 2 5 0 0 0 0 0 0 3 -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 -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. (5D, 7F) 21 lanl2dz F 1 1.00 8.6900000000e-01 1.0000000000e+00 1 2 3 4 5 6 7 8 9 10 22 23 24 25 26 27 19 20 11 12 13 14 15 16 17 18 28 cc-pVDZ 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 6 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 6 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. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 7 No pseudopotential on this center. 20 7 No pseudopotential on this center. 21 75 15 G and up 1 2 2 2 2 2 1833.8143836 414.0589456 59.0349540 11.9177094 3.6531764 1.2764184 -0.14971040 -1669.25557810 -346.66611290 -96.66848920 -11.07385670 -0.57985520 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 S - G 0 1 2 2 2 2 2 247.0023085 631.7195767 249.2800441 84.2947315 23.0407912 4.2997111 4.0974390 3.14971040 45.29699690 1116.42795850 793.64190650 318.20991930 586.31050250 -475.69041640 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 P - G 0 1 2 2 2 193.6897726 56.9308394 18.7227602 3.7340020 3.5127483 2.14971040 64.22957360 218.85046070 344.41891680 -260.47272670 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 D - G 0 1 2 2 2 126.2340824 80.7090826 42.5529714 13.4074494 3.6904228 3.14971040 46.57148680 304.38345950 157.15896520 48.57012110 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 F - G 0 1 2 2 2 112.7786459 56.7815968 28.5831966 8.5734158 2.0892721 3.95696100 52.35867810 236.03408240 116.57872660 11.10505300 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 22 6 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 8 No pseudopotential on this center. 26 8 No pseudopotential on this center. 27 8 No pseudopotential on this center. 28 17 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 47 504 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=141 28 28 28 1.00e+00 60 F Grimme-D3(BJ) -0.0843576673 PCM UFF Total charges None On-the-fly selection n,n-DiMethylFormamide 37.219000 2.046330 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 0 453.8106999999999 AuxInfo=1/0/N:3,8,4,9,2,7,5,10,1,6,20,19;22,25;23,26;24,27;28;21/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12);;;;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11-1,12-1;3*1.1,2.1;;/rA:28nC3C3C3C3C3C3C3C3C3C3HHHHHHHHNNReC2C2C2O1O1O1Cl0/rB:s1;s2;s3;s4;s1;s6;s7;s8;s9;s2;s3;s4;s5;s7;s8;s9;s10;s6s10;s1s5;s19s20;s21;s21;s21;s22;s23;s24;;/rC:-2.3019,.2767,.0311;-.8841,.3564,-.0587;-.245,1.5749,-.0351;-1.0195,2.7609,.0844;-2.392,2.6371,.1683;-3.0403,-.9465,.0275;-2.4505,-2.2371,-.0777;-3.2308,-3.3706,-.0664;-4.6408,-3.2393,.057;-5.1702,-1.9682,.1571;-.3018,-.5604,-.146;.8431,1.6269,-.1048;-.5583,3.7478,.1092;-3.0255,3.5205,.2609;-1.3684,-2.3239,-.1698;-2.7702,-4.3566,-.1502;-5.2995,-4.1072,.0718;-6.2469,-1.8203,.2531;-4.4262,-.8354,.1412;-3.0475,1.4509,.1406;-5.242,1.2139,.2301;-5.3221,1.2701,2.1103;-7.0985,.7469,.1326;-5.6961,3.0735,.1257;-5.362,1.2982,3.2778;-8.2169,.4258,.0659;-5.9335,4.2124,.0555;-5.0454,1.0676,-2.5485;/R:/0/N:3,8,4,9,2,7,5,10,22,23,24,1,6,20,19,25,26,27,21;28/E:(1,2)(3,4)(5,6)(7,8)(9,10,11)(12,13)(14,15)(16,17,18);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,10.2,11.2,12.3,13.3,16.1,17.1,18.1,19.5; 0.000000 1.422881 0.000000 2.433261 1.376180 0.000000 2.796149 2.412541 1.421509 0.000000 2.366041 2.743476 2.403996 1.380600 0.000000 1.428763 2.520661 3.764954 4.222695 3.644444 0.000000 2.520580 3.029877 4.404284 5.201340 4.880742 1.422874 0.000000 3.765066 4.404293 5.777091 6.519836 6.070546 2.433460 1.376193 0.000000 4.222998 5.201464 6.519875 7.008363 6.293002 2.796399 2.412461 1.421458 0.000000 3.644561 4.880674 6.070331 6.292729 5.378467 2.365914 2.743003 2.403708 1.380535 0.000000 2.175486 1.089595 2.138925 3.405723 3.832939 2.770979 2.726371 4.059941 5.103436 5.076950 0.000000 3.425275 2.144653 1.091515 2.188812 3.400089 4.660463 5.077298 6.447747 7.333434 7.010935 2.469124 0.000000 3.885185 3.411185 2.200141 1.089651 2.144621 5.310647 6.279703 7.605628 8.092562 7.344736 4.323384 2.551118 0.000000 3.331437 3.833991 3.406557 2.152319 1.091077 4.473103 5.796157 6.901975 6.953131 5.893804 4.923225 4.322714 2.482290 0.000000 2.770413 2.725957 4.059679 5.103073 5.076749 2.175154 1.089490 2.138912 3.405595 3.832361 2.061126 4.528094 6.131882 6.090058 0.000000 4.660522 5.077249 6.447753 7.333436 7.011193 3.425464 2.144747 1.091510 2.188716 3.399818 4.528222 6.990041 8.404894 7.892014 2.469316 0.000000 5.310946 6.279833 7.605674 8.092555 7.344984 3.885423 3.411203 2.200229 1.089647 2.144576 6.132251 8.404901 9.175062 7.961724 4.323421 2.551206 0.000000 4.473257 5.796124 6.901768 6.952860 5.893784 3.331271 3.833512 3.406223 2.152100 1.091070 6.090278 7.891753 7.961490 6.237163 4.922639 4.322379 2.482006 0.000000 2.400270 3.742501 4.829394 4.953972 4.024527 1.394999 2.432252 2.810585 2.414959 1.355442 4.143497 5.821363 5.997247 4.577117 3.415001 3.902087 3.387096 2.073126 0.000000 1.395192 2.432658 2.810747 2.414917 1.355506 2.400090 3.742416 4.829504 4.954220 4.024571 3.415605 3.902257 3.387099 2.073182 4.143074 5.821473 5.997464 4.577174 2.669854 0.000000 3.092240 4.450832 5.017083 4.499334 3.186217 3.091296 4.449352 5.015077 4.496977 3.183829 5.262643 6.108278 5.326538 3.199066 5.261268 6.106199 5.323820 3.196439 2.207539 2.209112 0.000000 3.798816 5.023453 5.520207 4.983882 3.771690 3.802403 5.033263 5.536078 5.001509 3.784835 5.800448 6.560732 5.730344 3.709249 5.809259 6.578928 5.750823 3.722276 3.018799 3.014355 1.882731 0.000000 4.820590 6.229535 6.905379 6.404095 5.072007 4.398602 5.527382 5.652647 4.683567 3.330306 6.926865 7.993684 7.195783 4.929309 6.508064 6.697760 5.177131 2.707484 3.105638 4.111725 1.916782 2.709343 0.000000 4.398950 5.529126 5.655624 4.687199 3.333070 4.819013 6.227124 6.902230 6.400747 5.069172 6.509754 6.701211 5.181816 2.711062 6.924415 7.990200 7.191841 4.926372 4.110001 3.106099 1.917021 2.707519 2.716552 0.000000 4.576904 5.663104 6.102102 5.585216 4.503627 4.581890 5.677524 6.125670 5.610926 4.521607 6.386138 7.074809 6.254272 4.415763 6.399567 7.102512 6.284992 4.433603 3.907179 3.901582 3.051181 1.168488 3.634725 3.633014 0.000000 5.916893 7.334105 8.054911 7.566697 6.231333 5.355536 6.353127 6.268244 5.120670 3.875811 7.979072 9.140793 8.348074 6.046890 7.383601 7.251506 5.390681 2.993468 3.995697 5.270568 3.081840 3.643051 1.165469 3.656228 4.384844 0.000000 5.355165 6.354323 6.270850 5.123955 3.877693 5.914816 7.331050 8.051151 7.562972 6.228399 7.384819 7.254802 5.395429 2.996149 7.975796 9.136544 8.343728 6.044081 5.268698 3.995203 3.082079 3.640406 3.656846 1.165487 4.381947 4.421753 0.000000 3.847922 4.901104 5.442331 5.099736 4.109130 3.835675 4.874335 5.399154 5.049914 4.068428 5.560918 6.399914 5.863497 4.241412 5.538991 6.352202 5.805922 4.199134 3.352484 3.371904 2.789363 4.671363 3.392046 3.405580 5.839381 4.159930 4.178428 0.000000 0.3301618 0.2695264 0.2025689 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 75. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 363 363 363 363 363 MxSgAt= 28 MxSgA2= 28. 1 open 1 1 1 -1374.66754280501 -1374.79680186749 -0.129259062473 -1375.09103039629 -0.294228528804 -1375.15250035496 -0.061469958667 -1375.17220571143 -0.019705356468 -1375.17334953122 -0.001143819793 -1375.17352093884 -0.000171407619 -1375.17354324394 -0.000022305107 -1375.17354889656 -0.000005652611 -1375.17355102914 -0.000002132581 -1375.17355168499 -0.000000655853 -1375.17355190545 -0.000000220464 -1375.17355195685 -0.000000051395 -1375.17355197628 -0.000000019430 -1375.17355198202 -0.000000005742 -1375.17355198336 -0.000000001338 -1375.17355198364 -0.000000000285 -1375.17355198369 -0.000000000048 -1375.17355198370 -0.000000000007 -1375.17355198 19 0.7572 1.314243031250e+03 -6.725702016190e+03 2.285872370022e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2684354560 LenX= 2684085933 LenY= 2683953723 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. 0.7572 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 C C C C C C C C C C H H H H H H H H N N 13 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 14 14 0.00908 -0.00220 0.00469 0.01670 -0.01085 0.00902 -0.00218 0.00466 0.01670 -0.01086 -0.00045 -0.00121 -0.00231 0.00032 -0.00045 -0.00120 -0.00231 0.00032 0.03486 0.03494 10.20263 -2.47745 5.26706 18.77245 -12.19188 10.13860 -2.45123 5.23787 18.77920 -12.20337 -1.99541 -5.38753 -10.31516 1.41864 -2.00138 -5.37429 -10.31747 1.42420 11.26295 11.28973 3.64055 -0.88401 1.87942 6.69848 -4.35037 3.61770 -0.87466 1.86900 6.70088 -4.35447 -0.71201 -1.92240 -3.68071 0.50621 -0.71414 -1.91768 -3.68153 0.50819 4.01890 4.02846 3.40323 -0.82639 1.75690 6.26182 -4.06677 3.38187 -0.81764 1.74716 6.26407 -4.07061 -0.66560 -1.79709 -3.44077 0.47321 -0.66759 -1.79267 -3.44154 0.47506 3.75692 3.76585 0.9258 -0.3674 -0.0888 0.3707 0.9285 0.0233 0.0739 -0.0545 0.9958 -0.0935 -0.0829 0.1765 -12.553 -11.125 23.678 -4.479 -3.97 8.449 -4.187 -3.711 7.898 1 C 13 -0.5181 0.8513 0.0831 0.8513 0.5226 -0.047 0.0834 -0.0463 0.9954 -0.0177 -0.007 0.0247 -2.379 -0.934 3.313 -0.849 -0.333 1.182 -0.794 -0.312 1.105 2 C 13 0.8607 -0.5016 -0.0877 0.5046 0.8632 0.0145 0.0685 -0.0568 0.996 -0.0396 -0.0386 0.0782 -5.31 -5.186 10.496 -1.895 -1.851 3.745 -1.771 -1.73 3.501 3 C 13 0.886 -0.4566 -0.0814 0.4596 0.8878 0.0224 0.0621 -0.0573 0.9964 -0.0837 -0.0786 0.1623 -11.23 -10.553 21.783 -4.007 -3.766 7.773 -3.746 -3.52 7.266 4 C 13 0.0614 -0.0757 0.9952 -0.7014 0.7061 0.097 0.7101 0.704 0.0097 -0.0402 0.0118 0.0284 -5.39 1.585 3.805 -1.923 0.566 1.358 -1.798 0.529 1.269 5 C 13 0.7558 -0.6476 -0.0965 0.6491 0.7605 -0.0191 0.0858 -0.0483 0.9951 -0.0934 -0.0827 0.1761 -12.533 -11.103 23.635 -4.472 -3.962 8.434 -4.18 -3.703 7.884 6 C 13 0.9942 -0.0609 -0.0886 0.0666 0.9958 0.0628 0.0844 -0.0683 0.9941 -0.0178 -0.007 0.0248 -2.387 -0.942 3.329 -0.852 -0.336 1.188 -0.796 -0.314 1.11 7 C 13 0.8426 -0.53 -0.0957 0.532 0.8467 -0.0052 0.0838 -0.0465 0.9954 -0.0395 -0.0385 0.078 -5.297 -5.172 10.469 -1.89 -1.846 3.736 -1.767 -1.725 3.492 8 C 13 0.8166 -0.5702 -0.0898 0.5716 0.8205 -0.0128 0.081 -0.0409 0.9959 -0.0837 -0.0786 0.1623 -11.232 -10.554 21.786 -4.008 -3.766 7.774 -3.747 -3.52 7.267 9 C 13 0.0959 -0.0326 0.9949 0.9517 -0.29 -0.1012 0.2918 0.9565 0.0032 -0.0402 0.0118 0.0284 -5.397 1.589 3.808 -1.926 0.567 1.359 -1.8 0.53 1.27 10 C 13 0.0579 -0.0529 0.9969 0.7635 0.6457 -0.0101 -0.6432 0.7618 0.0778 -0.0039 1.0E-4 0.0038 -2.091 0.049 2.042 -0.746 0.018 0.729 -0.698 0.016 0.681 11 H 1 -0.1657 0.9838 0.0683 0.0628 -0.0586 0.9963 0.9842 0.1693 -0.052 -0.0064 -0.0019 0.0083 -3.428 -1.02 4.448 -1.223 -0.364 1.587 -1.143 -0.34 1.484 12 H 1 0.8789 -0.4698 -0.0822 0.0621 -0.0582 0.9964 0.4729 0.8808 0.022 -0.0121 -0.001 0.0131 -6.469 -0.546 7.015 -2.308 -0.195 2.503 -2.158 -0.182 2.34 13 H 1 0.0447 -0.0747 0.9962 0.8983 -0.4333 -0.0728 0.4371 0.8981 0.0478 -0.0041 0.0012 0.0029 -2.211 0.661 1.55 -0.789 0.236 0.553 -0.737 0.22 0.517 14 H 1 0.0757 -0.0347 0.9965 0.2155 0.9763 0.0176 0.9736 -0.2134 -0.0814 -0.0039 1.0E-4 0.0038 -2.091 0.047 2.044 -0.746 0.017 0.729 -0.698 0.016 0.682 15 H 1 0.9477 0.3123 -0.0658 0.0826 -0.0409 0.9957 -0.3083 0.9491 0.0646 -0.0064 -0.0019 0.0083 -3.42 -1.021 4.441 -1.22 -0.364 1.585 -1.141 -0.34 1.481 16 H 1 0.8249 -0.5579 -0.091 0.082 -0.0411 0.9958 0.5593 0.8289 -0.0119 -0.0121 -0.001 0.0131 -6.47 -0.545 7.015 -2.309 -0.195 2.503 -2.158 -0.182 2.34 17 H 1 0.0892 -0.0168 0.9959 0.8036 -0.5895 -0.0819 0.5885 0.8076 -0.039 -0.0041 0.0012 0.0029 -2.209 0.658 1.551 -0.788 0.235 0.553 -0.737 0.219 0.517 18 H 1 0.8312 -0.5439 -0.115 0.548 0.8365 0.0043 0.0938 -0.0666 0.9934 -0.1978 -0.195 0.3928 -7.629 -7.519 15.148 -2.722 -2.683 5.405 -2.545 -2.508 5.053 19 N 14 0.8704 -0.4808 -0.1064 0.4837 0.8752 0.0016 0.0923 -0.0529 0.9943 -0.1978 -0.195 0.3928 -7.631 -7.52 15.15 -2.723 -2.683 5.406 -2.545 -2.508 5.054 20 N 14 -0.0026 -0.314 -0.112 -0.105 -0.0116 -0.0111 0.9999 0.0031 0.386 0.138 0.129 0.8633 -0.5047 0.0044 0.4793 0.8766 -0.0431 0.6578 -0.3263 0.6789 -0.581 0.3538 0.733 -0.0024 -0.0023 0.0047 -0.327 -0.303 0.631 -0.117 -0.108 0.225 -0.109 -0.101 0.21 22 C 13 0.2531 0.9567 0.1441 0.9556 -0.2704 0.1171 -0.151 -0.1081 0.9826 -0.01 -0.0066 0.0166 -1.339 -0.886 2.224 -0.478 -0.316 0.794 -0.447 -0.295 0.742 23 C 13 0.7311 0.6669 -0.1441 -0.6815 0.7235 -0.1095 0.0312 0.1783 0.9835 -0.0099 -0.0065 0.0165 -1.332 -0.876 2.208 -0.475 -0.313 0.788 -0.444 -0.292 0.737 24 C 13 0.8199 -0.4946 -0.2883 0.5151 0.8571 -0.0055 0.2498 -0.144 0.9575 -0.0036 -0.0018 0.0054 0.263 0.127 -0.39 0.094 0.045 -0.139 0.088 0.042 -0.13 25 O 17 0.7059 0.6949 0.1374 -0.7015 0.7127 -5.0E-4 -0.0983 -0.096 0.9905 -0.0238 -0.0223 0.0461 1.721 1.613 -3.333 0.614 0.575 -1.189 0.574 0.538 -1.112 26 O 17 0.2871 0.948 -0.1374 0.957 -0.2901 -0.0021 0.0418 0.1309 0.9905 -0.0237 -0.0223 0.046 1.718 1.61 -3.328 0.613 0.575 -1.188 0.573 0.537 -1.11 27 O 17 PT2932.900S 2014-09-10T09:03:24.000 -14.34970 -10.27675 -10.27672 -10.27637 -10.22245 -10.22242 -10.21946 -10.21909 -10.19363 -10.19363 -10.19150 -10.19146 -10.18216 -10.18214 -9.36344 -7.12208 -7.11894 -7.11881 -3.21716 -1.81580 -1.81140 -1.80946 -1.10210 -1.10166 -1.09638 -0.95402 -0.92863 -0.80147 -0.79339 -0.79245 -0.73574 -0.70983 -0.65845 -0.63995 -0.60539 -0.59920 -0.57141 -0.54708 -0.54607 -0.53347 -0.49591 -0.49407 -0.47890 -0.46165 -0.45410 -0.45161 -0.44498 -0.44066 -0.43837 -0.43723 -0.43503 -0.42455 -0.42323 -0.42065 -0.41708 -0.41669 -0.40001 -0.39956 -0.38830 -0.36425 -0.36032 -0.32198 -0.30660 -0.30644 -0.29707 -0.29577 -0.27202 -0.25173 -0.24979 -0.23739 -0.23078 -0.22078 -0.21780 -0.11683 -0.03076 -0.02416 -0.01885 -0.01855 0.01509 0.02390 0.02556 0.03460 0.03606 0.04738 0.05411 0.05542 0.06847 0.07973 0.09151 0.09787 0.09990 0.11536 0.12165 0.13014 0.13549 0.16452 0.16839 0.17200 0.20235 0.21690 0.24104 0.25141 0.26005 0.27840 0.29353 0.29499 0.30539 0.32829 0.34968 0.35018 0.35735 0.37408 0.38257 0.39227 0.41704 0.42715 0.43989 0.44238 0.44978 0.45015 0.46911 0.48008 0.48446 0.49077 0.49132 0.49977 0.50017 0.51550 0.51846 0.51881 0.52659 0.53379 0.54160 0.54964 0.55590 0.56261 0.57483 0.57579 0.59454 0.60145 0.60564 0.60707 0.62409 0.63844 0.64629 0.64663 0.65103 0.65997 0.66234 0.67054 0.67453 0.68105 0.68250 0.69659 0.69833 0.70763 0.70841 0.71421 0.72424 0.74387 0.74742 0.76243 0.78045 0.78241 0.81910 0.83009 0.83590 0.83824 0.84946 0.85192 0.85362 0.87138 0.87319 0.88276 0.90230 0.90659 0.90781 0.91392 0.91676 0.92800 0.93063 0.95669 0.96171 0.96917 0.98084 0.98445 0.99311 0.99811 1.01331 1.02355 1.02566 1.03337 1.04539 1.04912 1.05167 1.05760 1.06856 1.07715 1.08031 1.09475 1.09887 1.11010 1.11377 1.11934 1.12420 1.12776 1.14478 1.15076 1.15720 1.15769 1.17245 1.19084 1.23497 1.25448 1.25613 1.29407 1.30308 1.31816 1.36194 1.37773 1.39068 1.40741 1.41856 1.43228 1.45081 1.45562 1.45618 1.46440 1.47406 1.48367 1.48607 1.49930 1.50990 1.54215 1.55517 1.55979 1.56314 1.59424 1.60684 1.61715 1.61758 1.63182 1.63194 1.63965 1.64783 1.67675 1.68036 1.69643 1.70703 1.71477 1.72199 1.72978 1.73240 1.74308 1.75905 1.77862 1.78828 1.80550 1.82435 1.82726 1.82813 1.83891 1.84262 1.86041 1.86792 1.88896 1.90117 1.91582 1.91702 1.92351 1.94153 1.95450 1.95594 1.97044 2.00240 2.00628 2.01490 2.02018 2.02305 2.02752 2.03709 2.07015 2.07416 2.10125 2.10757 2.13958 2.16708 2.18257 2.25014 2.27148 2.30907 2.31307 2.32785 2.35519 2.36570 2.37309 2.37862 2.39556 2.39666 2.41875 2.44290 2.48478 2.49487 2.50477 2.52423 2.61216 2.61289 2.61724 2.61900 2.62291 2.63834 2.65117 2.65410 2.71387 2.71763 2.76368 2.78104 2.82944 2.85757 2.88043 2.92484 3.08864 3.09302 3.09763 3.10171 3.10209 3.11071 3.12138 3.44497 3.49741 3.50473 3.50713 3.56870 21.30075 -101.44852 -19.19088 -19.19087 -19.18619 -14.34612 -14.34609 -10.27655 -10.27653 -10.27639 -10.22312 -10.22309 -10.21742 -10.21707 -10.19273 -10.19272 -10.19127 -10.19123 -10.18008 -10.18007 -9.36326 -7.12156 -7.11882 -7.11869 -3.21732 -1.81617 -1.81140 -1.80970 -1.10156 -1.10112 -1.09645 -0.94807 -0.92334 -0.79729 -0.78896 -0.78750 -0.73255 -0.70871 -0.65153 -0.63870 -0.60435 -0.59526 -0.57060 -0.54631 -0.54590 -0.53211 -0.49438 -0.49159 -0.47623 -0.46110 -0.45232 -0.45078 -0.44453 -0.43998 -0.43630 -0.43621 -0.43410 -0.42251 -0.41997 -0.41882 -0.41631 -0.40919 -0.39846 -0.39797 -0.37752 -0.36290 -0.35838 -0.31899 -0.30362 -0.29487 -0.28452 -0.28389 -0.26968 -0.24991 -0.24756 -0.23068 -0.22660 -0.21931 -0.21484 -0.06257 -0.02672 -0.01811 -0.01466 -0.01430 0.01655 0.02610 0.03500 0.03637 0.03903 0.04772 0.05510 0.05625 0.06886 0.08111 0.09211 0.09868 0.10023 0.12229 0.12891 0.13100 0.13675 0.16554 0.17227 0.18351 0.20301 0.21931 0.24410 0.25312 0.26193 0.27999 0.29522 0.29569 0.30635 0.32966 0.35054 0.35150 0.35872 0.37557 0.38655 0.39443 0.41848 0.42783 0.44198 0.44426 0.45188 0.45239 0.47073 0.48437 0.48624 0.49266 0.49506 0.50173 0.50361 0.51670 0.52010 0.52116 0.52907 0.53573 0.54324 0.55440 0.55804 0.56377 0.57768 0.57890 0.59885 0.60260 0.60777 0.60967 0.62614 0.63909 0.64741 0.64870 0.65182 0.66158 0.66526 0.67243 0.67658 0.68316 0.68478 0.69731 0.69884 0.70870 0.70941 0.71468 0.72599 0.74463 0.74849 0.76327 0.78115 0.78411 0.82015 0.83270 0.83651 0.84038 0.85143 0.85291 0.85545 0.87257 0.87540 0.88415 0.90487 0.90790 0.90852 0.91500 0.92043 0.93094 0.93433 0.95764 0.96711 0.97381 0.98227 0.98661 0.99780 1.00550 1.01660 1.02474 1.02806 1.03589 1.04676 1.05064 1.05311 1.05872 1.07002 1.07824 1.08148 1.09650 1.10289 1.11070 1.11571 1.12164 1.12531 1.12951 1.14547 1.15175 1.15786 1.15830 1.17470 1.19221 1.23687 1.25599 1.25818 1.29619 1.30433 1.32037 1.36334 1.37876 1.39288 1.41016 1.42028 1.43449 1.45297 1.45722 1.46052 1.46665 1.47665 1.48596 1.48875 1.50264 1.51152 1.54354 1.55596 1.56217 1.56566 1.59737 1.60763 1.61835 1.61936 1.63372 1.63457 1.64185 1.65016 1.67885 1.68273 1.69717 1.70837 1.71625 1.72423 1.73333 1.73520 1.74517 1.76086 1.78061 1.79063 1.80605 1.82682 1.82783 1.83215 1.83960 1.84391 1.86207 1.87034 1.89138 1.90255 1.91786 1.92216 1.92568 1.94612 1.95574 1.95743 1.97116 2.00433 2.00833 2.01630 2.02272 2.02453 2.03055 2.03788 2.07438 2.07879 2.10193 2.10973 2.14017 2.16842 2.18329 2.25625 2.27476 2.31260 2.31351 2.32929 2.36141 2.36845 2.37890 2.38207 2.39622 2.39736 2.42019 2.44581 2.49415 2.49760 2.50724 2.52654 2.61310 2.61382 2.61787 2.61897 2.62376 2.63893 2.65449 2.65724 2.71557 2.71951 2.76717 2.78295 2.83114 2.85834 2.88394 2.92753 3.08954 3.09318 3.09811 3.10169 3.10247 3.11086 3.12323 3.44657 3.49747 3.50518 3.50748 3.57013 21.30109 27.2321 -6.9997 5.1561 28.5861 -290.8658 -147.0537 -173.2896 39.4328 -26.3062 5.7005 -87.1295 56.6827 30.4467 39.4328 -26.3062 5.7005 2675.2586 -312.6826 7.4439 658.4240 -308.8175 127.6857 746.2247 -112.0040 3.2333 -25.2123 -24078.7924 -3465.4654 -1459.9812 2481.4173 -577.0087 1564.7707 -17.7122 5.4162 -28.7606 -4028.0059 -4021.9923 -835.7616 102.8358 -6.5436 523.2804 GINC-KIMIK2181 EAPALOO 2014-09-10T00:00:00.000 0 Title Card Required -1 2 Version=AM64L-G16RevA.03 HF=-1375.173552 S2=0.757159 S2-1=0. S2A=0.750045 RMSD=9.651e-09 Dipole=2.8098348,-1.6698149,2.0934283 Quadrupole=-64.7786107,42.1422064,22.6364043,29.3172843,-19.5580356,4.2381691 PG=C01 [X(C13H8Cl1N2O3Re1)] 0 -2.301943 0.276742 0.031146 0 -0.884139 0.356391 -0.058735 0 -0.244966 1.574902 -0.03506 0 -1.019488 2.760877 0.084383 0 -2.391965 2.637089 0.168284 0 -3.040263 -0.946464 0.027456 0 -2.450536 -2.2371 -0.077674 0 -3.230847 -3.370632 -0.066435 0 -4.640831 -3.239313 0.057033 0 -5.170214 -1.968247 0.157138 0 -0.301803 -0.560385 -0.146044 0 0.84308 1.626876 -0.104775 0 -0.558346 3.747829 0.109161 0 -3.025542 3.520517 0.260933 0 -1.368425 -2.323902 -0.169813 0 -2.77024 -4.356646 -0.150169 0 -5.299505 -4.107219 0.071773 0 -6.24694 -1.820338 0.253142 0 -4.426172 -0.835387 0.141216 0 -3.04748 1.450948 0.140581 0 -5.242016 1.213936 0.230104 0 -5.322098 1.270132 2.110291 0 -7.098476 0.746922 0.132597 0 -5.696069 3.073478 0.125663 0 -5.362029 1.29823 3.277758 0 -8.216855 0.425824 0.065946 0 -5.933472 4.212373 0.055541 0 -5.04542 1.067576 -2.54847