Gaussian 09 7-Apr-2015 Gaussian 09 24-Apr-2013 AS64L-G09RevD.01 41 41 85 85 1338 (5D, 7F) Aug-CC-pVTZ 117 C1[X(H24O16S)] RM11 Aug-CC-pVTZ SP #P M11 aug-cc-pVTZ scf=tight maxdisk=20Gb test 288.0554 -2 1 AuxInfo=1/0/N:2,3,4,5,1;6;9;12;15;18;21;24;27;30;33;36;39/E:(1,2,3,4);;;;;;;;;;;;/CRV:1.1,2.1,3.1,4.1;;;;;;;;;;;;/rA:41SO1O1O1O1OHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;;s6;s6;;s9;s9;;s12;s12;;s15;s15;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /usr/local/chemistry/G09_D01/g09/l1.exe "/scratch/gilles/home/gilles/61183.master0.alineos.net/Gau-19405.inp" -scrdir="/scratch/gilles/home/gilles/61183.master0.alineos.net/" mem=7600mb NprocShared=4 #P M11 aug-cc-pVTZ scf=tight maxdisk=20Gb test 1/38=1/1 2/12=2,17=6,18=5,40=1/2 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,74=-64/1,2,3 4//1 5/5=2,32=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Sulfate(H2O)12 - A partir du W12-4fois3 MD 600 ps a 200 K - La meilleu 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 32 16 16 16 16 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 16 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 0 0 0 0 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 1 1 0 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 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 /usr/local/chemistry/G09_D01/g09/l101.exe) 0.10000e-02 0.10000e-05 F 1539 A 1338 A 1914 1539 1978.8265618417 41 1.00e+00 60 F IExCor= 5042 DFT=T Ex+Corr=M11 ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 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. GSVD: received Info= 1 from GESDD. NBasis= 1338 RedAO= T EigKep= 1.73D-06 NBF= 1338 NBsUse= 1338 1.00D-06 EigRej= -1.00D+00 NBFU= 1338 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 0 288.0554 AuxInfo=1/0/N:2,3,4,5,1;6;9;12;15;18;21;24;27;30;33;36;39/E:(1,2,3,4);;;;;;;;;;;;/CRV:1.1,2.1,3.1,4.1;;;;;;;;;;;;/rA:41SO1O1O1O1OHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;;s6;s6;;s9;s9;;s12;s12;;s15;s15;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.496043 0.000000 1.496138 2.470434 0.000000 1.540768 2.450379 2.450685 0.000000 1.496155 2.470070 2.470019 2.450838 0.000000 3.633995 3.817481 5.049194 3.688334 2.828994 0.000000 3.862804 4.215183 5.260899 3.520388 3.216798 0.974738 0.000000 2.827840 3.229607 4.171497 3.112121 1.864181 0.976069 1.559008 0.000000 3.736988 2.841299 5.128932 3.893474 3.907672 2.800525 3.204898 3.031195 0.000000 2.967486 1.901021 4.274642 3.368248 3.331848 3.028748 3.494636 2.938573 0.974520 0.000000 3.643008 3.090757 5.110116 3.789871 3.462894 1.856490 2.350598 2.227099 0.977803 1.528299 0.000000 4.619191 5.866243 4.373826 3.625287 5.146485 6.590982 6.112654 6.017353 7.446292 6.990845 7.232413 0.000000 4.301813 5.576398 4.348341 3.211432 4.639941 5.800918 5.264209 5.288945 6.879345 6.509948 6.575992 0.973397 0.000000 4.295641 5.384005 4.048513 3.228156 5.084843 6.539144 6.094015 5.979361 7.022569 6.534329 6.930217 0.974306 1.555151 0.000000 3.736225 5.127880 3.906977 3.892946 2.840596 4.453250 4.407538 3.685362 6.437507 6.022687 5.810614 4.296415 3.741198 4.778819 0.000000 2.966209 4.273096 3.330569 3.367360 1.899932 3.733041 3.839540 2.878373 5.584597 5.137694 4.977242 4.602517 4.038984 4.903503 0.974716 0.000000 3.643820 5.110741 3.463422 3.791131 3.091380 5.108436 5.049110 4.279590 6.784497 6.265326 6.269037 3.712224 3.349714 4.199013 0.977828 1.528764 0.000000 3.695150 4.924348 4.315558 2.710386 3.527889 4.056759 3.466472 3.653772 5.655122 5.447500 5.145303 2.887204 1.949816 3.221737 2.807260 2.928730 2.956942 0.000000 2.784706 3.979220 3.494895 1.727698 2.866771 3.686659 3.222580 3.187712 4.912813 4.610721 4.505836 2.910724 2.130426 2.969927 2.932572 2.766484 2.980995 0.984029 0.000000 3.723594 5.062140 4.234601 3.117855 3.238818 4.049468 3.610082 3.526028 5.944372 5.686271 5.348650 3.271332 2.427016 3.740675 1.889136 2.172592 2.181563 0.978047 1.537285 0.000000 3.634690 5.050038 2.829476 3.689529 3.817736 6.195549 6.111536 5.331825 7.236369 6.567824 6.949618 2.859573 3.003836 3.167367 2.799913 3.027994 1.856218 3.612348 3.379702 3.263069 0.000000 2.827720 4.171802 1.864477 3.112024 3.228946 5.775744 5.787589 4.881765 6.526286 5.792451 6.322149 3.219516 3.325681 3.251766 3.029548 2.936564 2.226318 3.736520 3.252321 3.481661 0.976038 0.000000 3.865002 5.263248 3.218078 3.523385 4.217069 6.323521 6.098985 5.541867 7.303177 6.690935 7.044574 1.900040 2.178117 2.276026 3.205160 3.495101 2.351163 3.226939 3.063460 3.099162 0.974629 1.559090 0.000000 4.612416 5.139757 5.859012 3.616899 4.369621 2.858937 1.899471 3.218149 4.293441 4.598413 3.709485 5.351626 4.458439 5.351047 4.907777 4.630667 5.398420 2.857494 2.883889 3.420363 6.224535 6.062302 5.917292 0.000000 4.290585 5.080132 5.378060 3.221428 4.045991 3.168285 2.276956 3.252123 4.778110 4.901850 4.198206 4.487420 3.562162 4.590558 4.161879 4.012429 4.589825 1.913659 2.109674 2.526118 5.398156 5.332761 5.053605 0.974154 0.000000 4.296652 4.634308 5.570743 3.204665 4.346133 3.005549 2.180006 3.326927 3.739532 4.035939 3.348610 5.292719 4.494069 5.115526 5.309962 4.932335 5.683031 3.155654 2.911531 3.840878 6.262822 5.985158 5.922311 0.973377 1.556139 0.000000 4.614457 4.371217 5.140738 3.619551 5.862045 6.228818 5.919956 6.067475 4.912894 4.634701 5.402412 5.351561 5.291127 4.487083 7.439516 6.984161 7.226946 5.513013 4.762309 6.290435 6.585214 6.010905 6.108114 5.348486 5.349226 4.455571 0.000000 4.296745 4.346015 4.634104 3.205123 5.571292 6.263518 5.921205 5.986970 5.312271 4.934093 5.683746 4.456976 4.490436 3.560748 6.871202 6.501977 6.569268 4.965872 4.240263 5.731302 5.794388 5.281933 5.258739 5.285585 5.109691 4.487409 0.973263 0.000000 4.292471 4.046280 5.081160 3.224375 5.381417 5.402716 5.057021 5.338313 4.165346 4.014691 4.592938 5.355371 5.118367 4.594463 7.018315 6.529948 6.927521 5.013665 4.280162 5.801890 6.536362 5.975537 6.092873 4.485904 4.590926 3.560646 0.974140 1.555445 0.000000 3.631264 2.829236 3.811620 3.686298 5.047552 6.198357 6.324306 5.778193 4.460941 3.739293 5.113512 6.225059 6.262407 5.398038 7.231246 6.562691 6.945192 6.341038 5.378637 6.781650 6.189836 5.325676 6.107125 6.585430 6.533888 5.796508 2.859956 3.004142 3.168323 0.000000 2.824361 1.864069 3.223048 3.109527 4.169548 5.334653 5.542663 4.884153 3.693331 2.885315 4.284817 6.064829 5.986677 5.334510 6.521889 5.787893 6.318533 5.817621 4.836494 6.177527 5.770996 4.876352 5.784481 6.011950 5.974375 5.284779 3.219642 3.325485 3.252770 0.976034 0.000000 3.860939 3.216331 4.211246 3.519217 5.260079 6.114091 6.099732 5.790200 4.413525 3.843938 5.052983 5.918389 5.922191 5.054177 7.297770 6.685427 7.040192 6.033835 5.112397 6.597133 6.318324 5.536048 6.095145 6.107383 6.089416 5.259773 1.900521 2.178912 2.276603 0.974702 1.558786 0.000000 3.692357 4.315634 3.523163 2.708195 4.920862 6.341946 6.033462 5.817816 6.045698 5.482206 6.208399 2.855990 3.151657 1.912373 5.648041 5.440702 5.139085 4.136058 3.465909 4.732922 4.050155 3.646894 3.460725 5.509178 5.006896 4.965903 2.887331 1.950012 3.224153 3.610961 3.735422 3.226756 0.000000 3.724897 4.238718 3.237787 3.119342 5.062600 6.786584 6.600348 6.181955 6.308266 5.630326 6.543814 3.418723 3.837852 2.524263 5.940656 5.683065 5.345489 4.833728 4.103433 5.304854 4.045202 3.522239 3.606041 6.288980 5.797672 5.733475 3.271432 2.427479 3.743384 3.262928 3.482659 3.099942 0.977824 0.000000 2.780129 3.493357 2.859276 1.725570 3.974567 5.380098 5.113360 4.836832 5.207670 4.639648 5.303089 2.887095 2.912282 2.113561 4.905558 4.603311 4.499331 3.464785 2.669240 4.023396 3.679401 3.179083 3.217536 4.761123 4.276400 4.243007 2.911941 2.131226 2.974012 3.377204 3.249900 3.062690 0.984260 1.537644 0.000000 3.694606 3.524998 4.923399 2.710425 4.317343 3.616123 3.230368 3.741067 2.806979 2.927086 2.957537 5.520236 4.975612 5.017232 6.045901 5.482349 6.210849 4.145004 3.470787 4.839834 6.345168 5.819989 6.038602 2.887003 3.224028 1.949710 2.857754 3.153568 1.914116 4.055752 3.652990 3.465065 4.142096 4.740898 3.474186 0.000000 2.784341 2.864493 3.978484 1.727669 3.496619 3.382360 3.065053 3.256177 2.933071 2.766106 2.981320 4.768983 4.249117 4.283535 5.207185 4.639723 5.304780 3.473462 2.674860 4.107757 5.382467 4.838819 5.116883 2.907137 2.969110 2.126963 2.884789 2.909747 2.111117 3.684979 3.186104 3.220818 3.467477 4.029615 2.674523 0.984077 0.000000 3.723159 3.236890 5.061733 3.117876 4.235267 3.264895 3.100314 3.484391 1.888567 2.170845 2.181369 6.297311 5.740137 5.805746 6.303202 5.625096 6.541288 4.740513 4.029307 5.309314 6.785684 6.180240 6.601776 3.269163 3.740963 2.425561 3.424245 3.841845 2.529348 4.053204 3.529635 3.613267 4.838636 5.312295 4.108940 0.977985 1.537540 0.000000 3.741972 3.915952 2.843530 3.897916 5.132737 7.241802 7.306183 6.531974 6.447766 5.594966 6.792150 4.908077 5.309846 4.161706 6.437769 6.023584 5.810920 6.044334 5.207198 6.303169 4.451458 3.684816 4.405778 7.442114 7.018439 6.876904 4.297589 3.742799 4.782580 2.800983 3.032793 3.206965 2.807315 1.889768 2.932268 5.658667 4.916408 5.951244 0.000000 3.646669 3.470531 3.090834 3.792869 5.113361 6.955342 7.047768 6.328008 5.821232 4.987715 6.277056 5.397638 5.681721 4.588366 6.782667 6.264049 6.267390 6.207575 5.302710 6.539272 5.104722 4.276528 5.045626 7.228160 6.926050 6.573204 3.712089 3.349787 4.201053 1.857179 2.229414 2.352134 2.955101 2.180431 2.978708 5.147732 4.508247 5.355166 0.977799 0.000000 2.973048 3.340145 1.903778 3.373145 4.278711 6.573159 6.694029 5.798067 6.032209 5.147532 6.272497 4.631892 4.933125 4.012906 5.585374 5.139169 4.977873 5.481886 4.640671 5.625977 3.731088 2.877597 3.837900 6.987183 6.530892 6.508065 4.602646 4.038966 4.906625 3.027528 2.938520 3.495465 2.927017 2.171933 2.764299 5.451374 4.614722 5.692774 0.974519 1.528060 0.000000 H24O16S(2-) C1 1 C1 1 C1 1 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 0 288.0554 AuxInfo=1/0/N:2,3,4,5,1;6;9;12;15;18;21;24;27;30;33;36;39/E:(1,2,3,4);;;;;;;;;;;;/CRV:1.1,2.1,3.1,4.1;;;;;;;;;;;;/rA:41SO1O1O1O1OHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHHOHH/rB:s1;s1;s1;s1;;s6;s6;;s9;s9;;s12;s12;;s15;s15;;s18;s18;;s21;s21;;s24;s24;;s27;s27;;s30;s30;;s33;s33;;s36;s36;;s39;s39;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2824704 0.2821068 0.2185819 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1529 1529 1529 1529 1529 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1616.12324677678 -1616.43556053861 -0.312313761826 -1616.78424844839 -0.348687909780 -1616.78486985413 -0.000621405742 -1616.78591024351 -0.001040389374 -1616.78597675753 -0.000066514021 -1616.78598691684 -0.000010159309 -1616.78598784130 -0.000000924459 -1616.78598800021 -0.000000158909 -1616.78598800693 -0.000000006724 -1616.78598800755 -0.000000000618 -1616.78598800775 -0.000000000201 -1616.78598800785 -0.000000000104 -1616.78598800753 0.000000000325 -1616.78598801 14 1.608573515515e+03 -7.823065464531e+03 2.618879399167e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 7144457 IEndB= 7144457 NGot= 996147200 MDV= 991389444 LenX= 991389444 LenY= 989019384 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. PT203085.500S Wed Apr 8 00:35:22 2015 -89.46212 -19.21676 -19.21674 -19.21671 -19.21625 -19.21623 -19.21614 -19.20609 -19.20606 -19.20603 -19.20593 -19.20579 -19.20569 -19.20276 -19.19487 -19.19486 -19.19482 -8.07383 -6.07062 -6.06992 -6.06991 -1.05340 -0.93634 -0.93022 -0.93018 -0.91885 -0.91882 -0.91470 -0.91333 -0.91165 -0.91162 -0.90085 -0.90078 -0.89829 -0.87843 -0.87834 -0.87383 -0.50234 -0.44452 -0.44173 -0.44157 -0.44023 -0.43355 -0.43346 -0.42627 -0.42623 -0.42450 -0.42146 -0.42140 -0.41089 -0.37614 -0.37611 -0.37535 -0.32391 -0.32384 -0.32016 -0.30651 -0.30635 -0.30630 -0.30121 -0.30113 -0.29407 -0.29404 -0.28932 -0.28272 -0.25146 -0.25140 -0.23053 -0.23050 -0.22774 -0.22764 -0.22762 -0.22426 -0.22057 -0.21565 -0.21562 -0.21320 -0.21316 -0.21273 -0.20584 -0.20521 -0.20514 -0.17008 -0.17005 -0.16606 0.14823 0.15339 0.15342 0.16558 0.16967 0.16971 0.17186 0.17190 0.17545 0.18456 0.18655 0.18659 0.18803 0.19014 0.19024 0.20345 0.20721 0.20724 0.21059 0.21630 0.21636 0.22302 0.23995 0.25824 0.25839 0.26761 0.26775 0.28999 0.30057 0.30334 0.30347 0.31033 0.31041 0.31123 0.31453 0.31464 0.32132 0.32387 0.32391 0.32975 0.33684 0.33688 0.33730 0.34668 0.34681 0.34992 0.34996 0.35275 0.35359 0.35366 0.35440 0.36303 0.36462 0.37266 0.37274 0.37831 0.37912 0.37918 0.38231 0.38374 0.38379 0.38878 0.39038 0.39053 0.39819 0.40163 0.40175 0.40652 0.41292 0.41315 0.41977 0.43353 0.43462 0.43467 0.43876 0.44303 0.44308 0.44519 0.44886 0.44891 0.46037 0.46065 0.46687 0.47124 0.47143 0.47279 0.48007 0.48306 0.48604 0.48610 0.49566 0.49572 0.51447 0.51451 0.52235 0.52797 0.52819 0.53101 0.53633 0.53637 0.53964 0.54471 0.54481 0.55242 0.55583 0.55591 0.55852 0.56860 0.56878 0.56899 0.57235 0.57623 0.57624 0.58149 0.58161 0.58447 0.58904 0.59008 0.59016 0.59174 0.59575 0.59584 0.60566 0.60573 0.60862 0.61139 0.61155 0.61226 0.62193 0.62202 0.62475 0.62872 0.62886 0.63063 0.63479 0.63926 0.63931 0.64048 0.64260 0.64270 0.64458 0.64816 0.64825 0.64840 0.65173 0.65176 0.65959 0.66029 0.66035 0.66718 0.66899 0.66915 0.67276 0.67596 0.67613 0.67841 0.68470 0.68695 0.68720 0.69864 0.70659 0.70672 0.70821 0.71634 0.71646 0.72494 0.72504 0.73242 0.73472 0.73482 0.73578 0.74889 0.74893 0.75086 0.75418 0.75423 0.76578 0.76853 0.76880 0.76956 0.78196 0.78211 0.79008 0.79026 0.79130 0.81009 0.81033 0.81331 0.81798 0.81817 0.83228 0.83478 0.83497 0.84546 0.84903 0.84912 0.85202 0.85783 0.85797 0.85821 0.87256 0.87275 0.88571 0.88593 0.88678 0.88710 0.89155 0.89719 0.90477 0.90868 0.90980 0.91015 0.91166 0.91830 0.91842 0.91950 0.91975 0.93072 0.93569 0.93723 0.93733 0.95498 0.95534 0.95990 0.96719 0.97275 0.97295 0.97335 0.98052 0.98087 0.99078 0.99212 0.99229 0.99512 0.99567 0.99582 1.00707 1.00924 1.01230 1.01268 1.01875 1.02171 1.02194 1.02783 1.03328 1.03343 1.04557 1.04712 1.04720 1.05626 1.05656 1.06082 1.06992 1.07287 1.07293 1.07462 1.08239 1.08256 1.08823 1.08836 1.10288 1.10333 1.10349 1.10893 1.11008 1.11045 1.11407 1.11438 1.12201 1.12214 1.13014 1.13037 1.13045 1.13404 1.14224 1.14243 1.14693 1.15011 1.15037 1.16059 1.16385 1.16913 1.16965 1.17465 1.17498 1.17588 1.18232 1.18964 1.18982 1.19618 1.19625 1.19638 1.20516 1.21082 1.21294 1.21327 1.22371 1.23706 1.23726 1.24424 1.24460 1.24479 1.24591 1.24731 1.24761 1.25639 1.26333 1.26370 1.26623 1.27757 1.27788 1.27884 1.28326 1.28336 1.28601 1.29279 1.29305 1.29425 1.30037 1.30050 1.30565 1.30572 1.30772 1.31970 1.32758 1.32771 1.33168 1.33211 1.33609 1.33994 1.34016 1.34272 1.35475 1.35482 1.35500 1.36260 1.36273 1.36435 1.36796 1.37343 1.37500 1.37505 1.38204 1.38225 1.38350 1.38891 1.38899 1.39601 1.40406 1.41010 1.41146 1.41153 1.41221 1.41619 1.41641 1.42744 1.42758 1.43149 1.43930 1.43992 1.44730 1.44971 1.44976 1.45168 1.45599 1.45639 1.46172 1.46201 1.47088 1.47327 1.47363 1.47795 1.48209 1.48249 1.49298 1.49342 1.49354 1.49889 1.50096 1.50138 1.50822 1.50830 1.52088 1.52578 1.52718 1.52755 1.53940 1.53953 1.54001 1.55099 1.55103 1.55756 1.56564 1.56589 1.56897 1.57608 1.58271 1.58285 1.58661 1.60301 1.60309 1.61573 1.61585 1.61618 1.62070 1.62258 1.62321 1.62863 1.62867 1.62889 1.64098 1.64105 1.64517 1.65461 1.65479 1.67033 1.67074 1.67323 1.67697 1.67739 1.68258 1.68817 1.69530 1.69553 1.70446 1.70498 1.70512 1.71231 1.71257 1.71975 1.72031 1.72257 1.73224 1.73253 1.73468 1.74464 1.74501 1.74558 1.75300 1.75805 1.75856 1.76548 1.76587 1.76675 1.77135 1.78527 1.78554 1.79048 1.79609 1.79661 1.79936 1.80946 1.81012 1.81356 1.82172 1.83429 1.83732 1.83767 1.84020 1.84809 1.84833 1.85230 1.85504 1.85780 1.85826 1.87326 1.88048 1.88070 1.88827 1.89194 1.89249 1.90488 1.90522 1.91719 1.91918 1.91945 1.92853 1.93292 1.93928 1.93931 1.94695 1.94741 1.95492 1.95775 1.95805 1.96742 1.96765 1.97342 1.97538 1.97572 1.99201 1.99277 1.99460 2.01028 2.01462 2.01514 2.02434 2.03370 2.03387 2.03839 2.05514 2.05589 2.06221 2.07166 2.07195 2.07442 2.08248 2.09590 2.09641 2.10136 2.11399 2.11428 2.11679 2.13417 2.13446 2.13611 2.14512 2.14526 2.15964 2.16036 2.17119 2.18782 2.18818 2.19735 2.20198 2.20220 2.21992 2.22078 2.22666 2.23517 2.23969 2.24215 2.24228 2.26307 2.26384 2.27464 2.28587 2.29882 2.29910 2.31113 2.31149 2.32352 2.34340 2.34376 2.34470 2.36500 2.36515 2.37837 2.38423 2.38498 2.39713 2.40612 2.40687 2.41945 2.41977 2.42231 2.43277 2.44571 2.44621 2.45404 2.45781 2.45807 2.46462 2.47320 2.47330 2.49246 2.49603 2.49621 2.50133 2.51611 2.51678 2.52280 2.52849 2.52875 2.53732 2.54141 2.54166 2.55748 2.55810 2.55852 2.56536 2.56776 2.56823 2.57740 2.58313 2.59015 2.59298 2.59365 2.59814 2.59844 2.60998 2.61151 2.61175 2.61272 2.61791 2.61830 2.61872 2.64515 2.64552 2.65972 2.66000 2.66425 2.66638 2.67106 2.67138 2.68250 2.68572 2.68573 2.70708 2.70714 2.71191 2.71278 2.71306 2.71770 2.72555 2.72580 2.72971 2.73448 2.73618 2.73685 2.75036 2.75786 2.76325 2.76345 2.76741 2.76780 2.77275 2.77320 2.77493 2.78339 2.78355 2.79015 2.79629 2.80947 2.80981 2.81627 2.81681 2.83049 2.83092 2.83359 2.84398 2.84865 2.84891 2.85425 2.85559 2.85580 2.86708 2.87592 2.87647 2.88090 2.88208 2.88244 2.88384 2.89649 2.90055 2.90508 2.90550 2.90956 2.90988 2.91639 2.92541 2.92565 2.92813 2.93779 2.93835 2.93848 2.94620 2.94635 2.95831 2.95911 2.96755 2.97586 2.97958 2.97976 2.98498 2.99767 2.99790 2.99845 3.00825 3.00846 3.02267 3.02297 3.03378 3.03410 3.03781 3.04952 3.05415 3.05449 3.05762 3.06413 3.06426 3.07288 3.07891 3.08733 3.08765 3.09390 3.10179 3.10199 3.10711 3.11723 3.11733 3.11791 3.12805 3.13859 3.13890 3.14485 3.14566 3.14625 3.16145 3.16161 3.16347 3.16801 3.16843 3.18687 3.19618 3.19901 3.19943 3.20765 3.20856 3.20889 3.21570 3.21627 3.22686 3.23632 3.23648 3.23881 3.25422 3.25465 3.25479 3.27039 3.27051 3.27126 3.28848 3.28903 3.29174 3.29658 3.29681 3.30860 3.30987 3.31006 3.31792 3.32963 3.32974 3.34605 3.34950 3.35002 3.35714 3.37297 3.37329 3.37586 3.38616 3.38646 3.40361 3.41274 3.42402 3.42445 3.45772 3.45817 3.48059 3.50457 3.50568 3.53447 3.53578 3.57317 3.65398 3.67634 3.67655 3.67829 3.72570 3.72609 3.75872 3.76552 3.76633 3.82848 3.84248 3.84296 3.89994 4.00148 4.00276 4.04884 4.05208 4.05246 4.07602 4.07669 4.07925 4.09648 4.11459 4.12145 4.12183 4.14531 4.14769 4.14824 4.16952 4.16972 4.18506 4.18587 4.18617 4.19583 4.19954 4.19972 4.20856 4.21273 4.21293 4.22789 4.24159 4.24186 4.24410 4.26197 4.26234 4.28182 4.29022 4.29059 4.31000 4.31028 4.31114 4.33180 4.33980 4.34004 4.34839 4.35238 4.35282 4.35888 4.36074 4.36088 4.36555 4.38233 4.38680 4.39457 4.39478 4.39611 4.39628 4.40195 4.40208 4.40564 4.41555 4.42352 4.42396 4.43219 4.43635 4.43677 4.44218 4.44296 4.44555 4.47005 4.47371 4.47413 4.48606 4.48620 4.50187 4.50624 4.50660 4.51194 4.52946 4.53988 4.54028 4.54585 4.55788 4.55918 4.56213 4.56852 4.56875 4.58420 4.58440 4.59364 4.59932 4.59957 4.60317 4.61717 4.62513 4.62529 4.64970 4.65050 4.65813 4.65917 4.66349 4.66415 4.68926 4.68964 4.69787 4.71351 4.71395 4.71910 4.72471 4.72543 4.72817 4.73752 4.75685 4.75698 4.77298 4.77822 4.77889 4.77896 4.79087 4.79170 4.79681 4.82534 4.82838 4.82889 4.84315 4.84350 4.85694 4.86617 4.86645 4.86925 4.88588 4.88673 4.89058 4.90113 4.90151 4.90578 4.91963 4.92031 4.92598 4.93545 4.93621 4.93901 4.95550 4.95628 4.97550 4.97561 4.97707 4.99204 4.99222 5.01013 5.03843 5.03859 5.04269 5.05989 5.06021 5.09137 5.11612 5.11692 5.12044 5.13624 5.13643 5.14841 5.15705 5.15827 5.15841 5.17459 5.17493 5.18559 5.20454 5.20512 5.20997 5.22907 5.22972 5.23514 5.23522 5.23610 5.24444 5.25217 5.25261 5.25605 5.26971 5.27185 5.27457 5.27490 5.28811 5.28836 5.30015 5.30093 5.30580 5.32187 5.32381 5.32397 5.33427 5.33453 5.34898 5.34953 5.35289 5.36848 5.37552 5.37582 5.38767 5.38815 5.39541 5.40031 5.41051 5.41088 5.41952 5.41958 5.42681 5.43777 5.43827 5.44529 5.47186 5.47277 5.47810 5.52151 5.52180 5.52532 5.54738 5.59516 5.59601 5.60815 5.63420 5.63473 5.66168 5.67912 5.69104 5.69180 5.72468 5.72534 5.73067 5.76626 5.76702 5.76948 5.82283 5.82336 5.82829 5.86223 5.86302 5.86385 5.88174 5.92421 5.92517 5.93531 5.97086 5.97110 6.17469 6.19464 6.19481 6.21144 6.21177 6.23933 6.27065 6.28510 6.28604 6.33473 6.33551 6.34677 6.37100 6.37541 6.37595 6.39902 6.40539 6.40597 6.43783 6.44671 6.44716 6.52798 6.52819 6.53536 6.57176 6.59389 6.59428 6.61033 6.61649 6.61724 6.63476 6.63948 6.63964 6.65231 6.66331 6.66477 6.66521 6.67270 6.67312 6.68776 6.68916 6.68972 6.69147 6.69200 6.70567 6.71935 6.73788 6.74093 6.74103 6.76036 6.76050 6.77555 6.77582 6.77865 6.79833 6.79898 6.80738 6.82815 6.82862 6.83108 6.84770 6.84815 6.84885 6.87431 6.88085 6.88170 6.88181 6.90577 6.90581 6.92701 6.92747 6.92952 6.95334 6.95795 6.97239 6.97267 6.98427 6.98441 6.98580 7.00227 7.00255 7.01816 7.03236 7.03246 7.03452 7.04209 7.05003 7.05017 7.05870 7.06381 7.06392 7.06707 7.06732 7.07533 7.09204 7.09224 7.10186 7.11458 7.11506 7.11722 7.12607 7.12640 7.12890 7.13214 7.13229 7.14145 7.14165 7.15030 7.16299 7.16686 7.16750 7.17759 7.18064 7.19481 7.19972 7.20028 7.21823 7.22120 7.22182 7.24383 7.24437 7.24471 7.25228 7.25269 7.25829 7.25867 7.27170 7.28453 7.28505 7.29605 7.29674 7.29724 7.30671 7.30702 7.31395 7.31460 7.31492 7.32133 7.33697 7.34058 7.35283 7.35362 7.36480 7.36546 7.37162 7.37946 7.39111 7.39136 7.39950 7.41838 7.41883 7.42161 7.43253 7.43300 7.44129 7.45710 7.45795 7.46127 7.48987 7.49012 7.50000 7.53121 7.53201 7.58793 7.58865 7.60509 7.62458 7.62471 7.62639 7.66467 7.67298 7.67330 7.67829 7.68365 7.68398 7.72035 7.72080 7.72609 7.74753 7.74778 7.75669 7.76661 7.76667 7.77843 7.78328 7.78368 7.79626 7.79746 7.79812 7.83396 7.84098 7.84144 7.84632 7.86446 7.86496 7.87344 7.89168 7.89681 7.89706 7.96061 7.96141 7.96218 7.98995 7.99072 8.61727 8.62310 8.62318 8.64623 8.65885 8.65988 8.68701 8.68752 8.70906 8.74259 8.81279 8.81367 13.44733 14.49240 14.49614 15.32038 16.22607 16.59413 16.59700 16.80435 16.94448 16.94506 17.01399 17.50146 17.50250 17.52300 17.95161 17.95428 19.56985 1-A. 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 S O O O O O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H O H H 2.461646 -1.096949 -1.097518 -1.373524 -1.094787 -1.029702 0.471264 0.503168 -1.057278 0.494305 0.476618 -1.049034 0.531889 0.517817 -1.057807 0.496633 0.477202 -1.059250 1.181901 0.083542 -1.029695 0.503627 0.469776 -1.047479 0.516535 0.532092 -1.047923 0.534745 0.515885 -1.028771 0.503819 0.470297 -1.061770 0.082592 1.178762 -1.059875 1.185411 0.085353 -1.058442 0.477754 0.497172 -2.00000 0.0012 0.0045 0.5835 0.5835 -191.9808 -191.8678 -160.5779 0.0036 -0.0085 -0.0034 -10.5053 -10.3923 20.8976 0.0036 -0.0085 -0.0034 28.7401 -12.1474 -32.3842 -28.8568 12.1890 4.3975 -0.0584 0.0355 4.3163 0.1068 -3749.4278 -3739.8547 -1823.5329 0.3764 -12.0864 -0.5899 -111.7335 0.1247 0.0608 -1248.3569 -953.9128 -953.2026 111.8204 11.7494 0.1087 (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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-NODE4 GILLES 2015-04-08T00:00:00.000 0 Sulfate(H2O)12 - A partir du W12-4fois3 MD 600 ps a 200 K - La meilleure energie M11/6-311++G(d,p) M11/aug-cc-pVTZ//M11/6-311++G(d,p) -2 1 Version=AS64L-G09RevD.01 State=1-A HF=-1616.785988 RMSD=1.131e-09 Dipole=-0.0004741,-0.0017705,0.2295596 Quadrupole=-7.8104519,-7.7264248,15.5368767,0.0026572,0.0062994,0.0025022 PG=C01 [X(H24O16S1)] 0 0.003059 -0.001084 -1.286586 0 0.649174 -1.272737 -1.737783 0 -1.420706 0.075832 -1.739805 0 0.001961 -0.000908 0.254182 0 0.781841 1.193768 -1.738591 0 3.389705 1.148871 -0.643039 0 3.261308 1.328401 0.30638 0 2.517273 1.273752 -1.062536 0 3.339643 -1.639287 -0.901124 0 2.468738 -1.651457 -1.338235 0 3.556437 -0.686401 -0.867836 0 -2.554695 1.744509 2.140909 0 -1.62319 2.026997 2.14092 0 -2.539737 0.771743 2.088241 0 -0.245908 3.707236 -0.904807 0 0.19983 2.958093 -1.340897 0 -1.18016 3.420355 -0.872859 0 0.19426 2.382322 1.530673 0 0.128301 1.536854 1.031527 0 0.137272 3.06063 0.828372 0 -2.686491 2.359092 -0.648728 0 -2.357196 1.540528 -1.066063 0 -2.780742 2.159797 0.30064 0 2.78126 1.33527 2.144177 0 1.93198 1.80951 2.091303 0 2.561008 0.387139 2.143778 0 -0.237923 -3.079573 2.142415 0 -0.946265 -2.412123 2.140905 0 0.598859 -2.583597 2.089944 0 -0.704501 -3.504847 -0.646993 0 -0.158687 -2.812099 -1.065119 0 -0.484025 -3.486076 0.30226 0 -2.162128 -1.016853 1.52654 0 -2.722863 -1.407155 0.826983 0 -1.397305 -0.653425 1.02481 0 1.965285 -1.365281 1.530993 0 1.267304 -0.883383 1.031989 0 2.583813 -1.651403 0.829558 0 -3.093968 -2.066275 -0.904798 0 -2.37813 -2.731477 -0.870548 0 -2.667254 -1.306985 -1.341926