Gaussian 09 13-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:2,4,5,6,3;1;7;8;9;10;11;12;13;14;15;16;17/E:(1,2,3,4);;;;;;;;;;;;/CRV:1.1,2.1,3.1,4.1;;;;;;;;;;;;/rA:41OO1SO1O1O1OOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;;;;;;;;;;;;s1;s1;s15;s15;s14;s14;s10;s10;s9;s9;s7;s7;s17;s17;s11;s11;s13;s13;s12;s12;s8;s8;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /usr/local/chemistry/G09_D01/g09/l1.exe "/scratch/gilles/home/gilles/61331.master0.alineos.net/Gau-28507.inp" -scrdir="/scratch/gilles/home/gilles/61331.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-I-12 MD 2800 ps a 200 K - La meilleur 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 16 16 32 16 16 16 16 16 16 16 16 16 16 16 16 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1983.6805521224 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= 1.86D-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:2,4,5,6,3;1;7;8;9;10;11;12;13;14;15;16;17/E:(1,2,3,4);;;;;;;;;;;;/CRV:1.1,2.1,3.1,4.1;;;;;;;;;;;;/rA:41OO1SO1O1O1OOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;;;;;;;;;;;;s1;s1;s15;s15;s14;s14;s10;s10;s9;s9;s7;s7;s17;s17;s11;s11;s13;s13;s12;s12;s8;s8;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.087927 0.000000 3.697953 1.498141 0.000000 2.813154 2.469625 1.498052 0.000000 3.943546 2.469986 1.498028 2.469929 0.000000 3.775500 2.451186 1.534586 2.451165 2.451304 0.000000 7.388395 4.555134 4.759519 6.002771 5.278825 3.730319 0.000000 6.327377 3.945752 3.699854 5.089416 2.813100 3.779155 4.301864 0.000000 2.855718 5.001276 3.805006 3.715112 4.445583 2.731938 5.397345 5.886925 0.000000 5.582685 4.440332 3.803411 5.002148 3.714008 2.732111 2.818096 2.853822 3.941925 0.000000 7.080933 2.842382 3.576905 5.003911 3.790680 3.536445 2.801107 2.838658 6.138994 3.547034 0.000000 6.334010 2.811565 3.701555 3.947516 5.090118 3.783263 4.841927 6.330887 5.587422 5.885566 4.269931 0.000000 5.886316 3.708423 3.802536 4.442787 5.000331 2.733399 2.843235 5.581230 3.941198 3.936957 3.957861 2.855804 0.000000 4.847009 5.274171 4.758247 4.559068 6.002034 3.726154 5.348856 7.386017 2.845595 5.392251 6.463986 4.302654 2.816840 0.000000 4.298606 5.997493 4.755804 5.276203 4.556499 3.722182 5.350929 4.839704 2.817218 2.844279 6.149183 7.387217 5.391369 5.349265 0.000000 2.838071 5.001885 3.574750 3.791762 2.841940 3.529998 6.465303 4.266125 3.551059 3.958723 6.007256 7.083563 6.135333 6.153410 2.800323 0.000000 4.273163 3.785821 3.573304 2.842212 5.001162 3.530285 6.147136 7.078392 3.958671 6.132503 6.005841 2.837754 3.544576 2.800745 6.461278 6.009450 0.000000 0.976376 4.224828 2.910870 1.865389 3.315727 3.261699 6.978776 5.892911 3.058666 5.396411 6.420205 5.535197 5.413887 4.686237 4.633203 3.004740 3.642715 0.000000 0.973000 5.109328 3.732683 3.036164 4.162993 3.420001 6.849223 6.304384 1.941633 5.129428 6.895715 6.089129 5.279223 4.053559 3.748488 2.992261 3.993717 1.529987 0.000000 3.701087 5.603688 4.267803 4.726796 3.873726 3.515489 5.674202 4.458572 2.914326 3.031131 6.013001 7.276442 5.615891 5.609148 0.980435 1.833369 6.293072 4.014233 3.342534 0.000000 4.813096 5.580634 4.501038 5.271874 4.321624 3.371179 4.471525 4.178110 3.114015 1.928719 5.368160 6.972225 4.877024 5.315357 0.972322 3.166191 6.421655 4.972122 4.265653 1.542352 0.000000 4.467210 4.724849 4.270541 3.876998 5.608086 3.519705 5.607346 7.275299 3.032693 5.616631 6.294891 3.704695 2.911953 0.980030 5.672660 6.018029 1.834430 4.162787 3.812972 5.770202 5.653383 0.000000 4.183974 5.269746 4.502890 4.323247 5.585265 3.373797 5.317198 6.971806 1.929698 4.879339 6.425677 4.817039 3.113528 0.972476 4.470433 5.372381 3.165755 4.160949 3.310850 4.739670 4.534977 1.542088 0.000000 4.804580 3.608601 2.873597 4.037762 2.991197 1.753684 2.952662 2.887497 3.313501 0.982900 3.300264 5.094297 3.363470 4.725531 2.882701 3.516009 5.203365 4.527625 4.379355 2.890832 2.161989 4.827651 4.236738 0.000000 6.276062 4.543140 4.186452 5.437025 4.318841 3.041927 1.897097 3.262696 4.394397 0.977095 3.226385 5.626901 3.513512 5.338338 3.626141 4.885216 6.212548 6.026078 5.763249 3.933772 2.691597 5.620178 4.967189 1.532073 0.000000 2.887628 4.036880 2.874842 2.992217 3.612602 1.753236 4.729804 5.093817 0.983122 3.366345 5.209260 4.810131 3.312963 2.885476 2.948301 3.300783 3.516340 2.787299 2.165963 2.902195 2.997530 2.893912 2.164158 2.586090 3.799160 0.000000 3.263763 5.436623 4.188322 4.320444 4.549553 3.040707 5.344045 5.629255 0.977091 3.519291 6.219727 6.280230 4.392967 3.626293 1.897166 3.231036 4.884795 3.588985 2.427161 2.161808 2.311458 3.934497 2.691631 3.090620 4.073365 1.531340 0.000000 7.277228 3.873388 4.271996 5.608789 4.729311 3.524378 0.980248 3.704624 5.621835 2.913870 1.834541 4.461480 3.030192 5.672681 5.609350 6.296016 6.011575 6.768268 6.852310 5.770215 4.739403 5.768843 5.655417 2.905796 2.159800 4.832133 5.626174 0.000000 6.972265 4.318000 4.502469 5.584099 5.272254 3.376707 0.972535 4.814362 4.881658 3.112355 3.166438 4.179501 1.927142 4.468587 5.315849 6.424636 5.364853 6.554262 6.381429 5.653730 4.534608 4.736259 4.534900 2.998941 2.308835 4.238668 4.969691 1.542204 0.000000 5.008650 3.353061 3.527801 3.102882 5.015214 3.552148 5.729711 6.877873 4.530689 6.088498 5.457372 1.891322 3.176629 3.186961 6.837740 6.423782 0.975565 4.289231 4.748467 6.688706 6.663668 2.318941 3.674411 5.180495 6.049804 3.944321 5.394502 5.520354 4.954088 0.000000 3.518165 3.236173 2.798538 1.884495 4.153021 3.003474 6.082837 6.425629 3.637701 5.708246 5.660840 3.100928 3.760408 3.259167 5.962136 5.187384 0.975652 2.781309 3.378933 5.669760 5.956226 2.369783 3.356344 4.741232 5.916348 3.096245 4.514056 5.861864 5.405252 1.536537 0.000000 6.879762 3.103543 3.531000 5.018189 3.358321 3.556019 3.186649 1.892462 6.094523 3.178200 0.975713 5.006192 4.528373 6.840052 5.731329 5.458322 6.420726 6.276375 6.751573 5.521444 4.956738 6.690550 6.667213 3.037869 3.063949 5.185515 6.056594 2.318709 3.673871 5.984926 5.953092 0.000000 6.427555 1.884602 2.801839 4.155306 3.239406 3.009762 3.259314 3.099988 5.713940 3.762030 0.975712 3.516230 3.637142 5.965284 6.083339 5.661277 5.184189 5.694779 6.297255 5.861763 5.407230 5.672128 5.960176 3.261294 3.580270 4.746615 5.922498 2.369431 3.356683 4.630830 4.804791 1.536322 0.000000 5.092352 2.986730 2.872639 3.610202 4.036172 1.754593 2.885642 4.804534 3.365697 3.309422 3.517798 2.890585 0.983231 2.949364 4.723260 5.205046 3.295841 4.590846 4.553270 4.825509 4.233813 2.901945 2.997905 2.583420 3.086507 2.585456 3.797815 2.894013 2.163887 3.034899 3.257678 3.943826 3.097772 0.000000 5.629464 4.314563 4.186306 4.547220 5.436224 3.041707 3.624159 6.274447 3.517305 4.388991 4.884674 3.265717 0.977256 1.896006 5.337546 6.216771 3.225756 5.257584 4.930525 5.620167 4.964564 2.158718 2.309758 3.795666 4.067155 3.089242 4.070447 3.932477 2.689012 3.064534 3.580282 5.392983 4.514295 1.531196 0.000000 5.897644 1.863608 2.913733 3.319298 4.225890 3.267567 4.680341 5.531148 5.399738 5.411747 3.638636 0.976577 3.056056 4.635883 6.975966 6.421225 3.003644 5.045921 5.752277 6.765814 6.552661 4.016897 4.974629 4.591122 5.253516 4.531529 6.028959 4.156239 4.155333 2.188689 2.948150 4.285961 2.778178 2.787333 3.588263 0.000000 6.309081 3.034463 3.735899 4.165462 5.112299 3.427697 4.049855 6.087017 5.132653 5.278700 3.993202 0.972863 1.942120 3.749992 6.847342 6.897436 2.988320 5.601382 5.931336 6.850843 6.380931 3.342916 4.267518 4.555458 4.928705 4.383668 5.766049 3.809215 3.307357 2.166538 3.301829 4.748026 3.379667 2.169756 2.428409 1.529700 0.000000 6.082360 4.161846 3.732863 5.110116 3.036030 3.421654 3.749660 0.973141 5.278573 1.939104 2.990118 6.305038 5.125241 6.844402 4.046835 3.988670 6.890611 5.747302 5.926233 3.805519 3.305095 6.847864 6.378890 2.164817 2.425242 4.553276 4.929680 3.343588 4.264488 6.747013 6.292986 2.168671 3.301286 4.376602 5.758769 5.596279 5.928077 0.000000 5.529219 3.318274 2.912920 4.226344 1.865676 3.264826 4.636384 0.976057 5.415201 3.056912 3.004913 5.896110 5.395088 6.977169 4.680000 3.636745 6.418063 5.041523 5.597288 4.155177 4.156152 6.767050 6.554513 2.786833 3.587607 4.592719 5.258072 4.017628 4.973246 6.274645 5.693218 2.190381 2.947696 4.527385 6.024996 5.043339 5.751696 1.529890 0.000000 3.099645 4.153897 2.800276 3.240991 1.884188 3.004838 5.967255 3.512922 3.767386 3.639241 5.185984 6.430197 5.711053 6.088212 3.259698 0.975867 5.663183 2.947575 3.304064 2.369286 3.358013 5.867216 5.412216 3.097553 4.515603 3.263718 3.586448 5.673814 5.959956 5.955006 4.806911 4.632257 4.805508 4.743364 5.920457 5.695898 6.299447 3.376031 2.776402 0.000000 1.891581 5.016331 3.528745 3.359181 3.102495 3.549702 6.841271 5.002641 3.180837 4.529080 6.422445 6.883416 6.091139 5.735744 3.184110 0.975831 5.461594 2.190195 2.169834 2.315809 3.672570 5.526925 4.960677 3.942252 5.393488 3.037394 3.066639 6.691601 6.666090 5.988644 4.634535 5.986224 5.953964 5.181497 6.053841 6.278444 6.753848 4.743399 4.284272 1.536668 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:2,4,5,6,3;1;7;8;9;10;11;12;13;14;15;16;17/E:(1,2,3,4);;;;;;;;;;;;/CRV:1.1,2.1,3.1,4.1;;;;;;;;;;;;/rA:41OO1SO1O1O1OOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s3;;;;;;;;;;;;s1;s1;s15;s15;s14;s14;s10;s10;s9;s9;s7;s7;s17;s17;s11;s11;s13;s13;s12;s12;s8;s8;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2810687 0.2808751 0.2276369 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 -1616.12265682677 -1616.43491853195 -0.312261705182 -1616.78227963068 -0.347361098730 -1616.78298536516 -0.000705734471 -1616.78385992422 -0.000874559069 -1616.78392720720 -0.000067282979 -1616.78393747215 -0.000010264949 -1616.78393840803 -0.000000935882 -1616.78393856470 -0.000000156666 -1616.78393857112 -0.000000006422 -1616.78393857184 -0.000000000722 -1616.78393857195 -0.000000000107 -1616.78393857190 0.000000000050 -1616.78393857199 -0.000000000091 -1616.78393857 14 1.608567292421e+03 -7.833168116511e+03 2.624136333396e+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. PT200395.300S 2015-04-14T01:45:36.000 -89.45867 -19.21431 -19.21428 -19.21426 -19.20850 -19.20841 -19.20838 -19.20817 -19.20803 -19.20800 -19.20613 -19.20606 -19.20604 -19.19822 -19.19213 -19.19210 -19.19209 -8.07057 -6.06729 -6.06667 -6.06666 -1.05010 -0.93303 -0.92737 -0.92732 -0.91612 -0.91539 -0.91537 -0.91086 -0.91080 -0.90909 -0.90016 -0.90009 -0.89673 -0.87538 -0.87534 -0.87081 -0.49872 -0.44242 -0.43614 -0.43595 -0.43093 -0.42789 -0.42782 -0.42390 -0.42383 -0.42079 -0.42066 -0.42055 -0.40761 -0.38064 -0.37383 -0.37382 -0.32430 -0.32420 -0.32278 -0.30679 -0.30674 -0.29911 -0.29800 -0.29791 -0.29336 -0.28920 -0.28913 -0.27953 -0.24993 -0.24991 -0.22719 -0.22717 -0.22648 -0.22349 -0.22346 -0.22342 -0.21626 -0.21464 -0.21460 -0.21110 -0.21110 -0.20994 -0.20523 -0.20436 -0.20433 -0.16667 -0.16665 -0.16346 0.14794 0.15212 0.15219 0.16599 0.17009 0.17013 0.17265 0.17273 0.17528 0.18616 0.18732 0.18739 0.18805 0.18987 0.18990 0.20477 0.20684 0.20690 0.20776 0.21551 0.21556 0.22463 0.25060 0.25945 0.25962 0.26541 0.26547 0.28672 0.30073 0.30515 0.30529 0.30782 0.31437 0.31444 0.31857 0.31862 0.32039 0.32396 0.32398 0.33747 0.33755 0.33967 0.34026 0.34420 0.34423 0.34710 0.34721 0.35038 0.35327 0.35330 0.35383 0.36627 0.37143 0.37320 0.37332 0.38061 0.38091 0.38098 0.38200 0.38643 0.38805 0.38809 0.39082 0.39088 0.40115 0.40314 0.40319 0.40487 0.41205 0.41221 0.43094 0.43098 0.43895 0.44217 0.44573 0.44800 0.44815 0.45297 0.45358 0.45369 0.46056 0.46263 0.46275 0.46897 0.47073 0.47080 0.47964 0.48596 0.49340 0.49367 0.50034 0.50051 0.51640 0.51655 0.51798 0.53084 0.53087 0.53337 0.53778 0.53790 0.54224 0.54829 0.54905 0.54915 0.55648 0.55714 0.55733 0.56784 0.56843 0.56854 0.57184 0.57191 0.57576 0.58187 0.58192 0.58753 0.59038 0.59447 0.59452 0.59697 0.60142 0.60160 0.61043 0.61051 0.61241 0.61246 0.61306 0.61405 0.62123 0.62129 0.62550 0.63194 0.63288 0.63302 0.63546 0.63942 0.63953 0.64142 0.64578 0.64587 0.65073 0.65194 0.65204 0.65441 0.65447 0.65705 0.65988 0.66398 0.66408 0.66695 0.67166 0.67177 0.67194 0.68379 0.68401 0.68417 0.69187 0.69344 0.69360 0.69692 0.70601 0.70609 0.71010 0.71036 0.71089 0.72315 0.72739 0.72746 0.73576 0.73593 0.74326 0.75269 0.75673 0.75683 0.76290 0.76304 0.76787 0.76819 0.76828 0.77250 0.77264 0.77834 0.79140 0.79167 0.80359 0.80634 0.80668 0.80791 0.81405 0.81929 0.81944 0.83723 0.83748 0.84546 0.84766 0.84772 0.84784 0.86284 0.86958 0.86983 0.87268 0.87500 0.87519 0.88766 0.88780 0.89374 0.89912 0.89926 0.90313 0.90631 0.90649 0.91566 0.92110 0.92121 0.92131 0.93125 0.93567 0.93589 0.94253 0.94482 0.94491 0.95951 0.95967 0.96036 0.97150 0.97275 0.97293 0.97966 0.97985 0.98010 0.98897 0.99309 0.99325 1.00174 1.00288 1.00299 1.01011 1.01525 1.01659 1.01668 1.02625 1.02639 1.03115 1.03675 1.03704 1.03927 1.04781 1.04785 1.05740 1.05994 1.06012 1.06770 1.06786 1.07373 1.07392 1.07458 1.07849 1.08384 1.08388 1.08670 1.09407 1.10315 1.10824 1.10846 1.11503 1.11901 1.11911 1.12747 1.12756 1.13293 1.13409 1.13413 1.13722 1.14126 1.14135 1.15849 1.15868 1.16303 1.16483 1.16495 1.16885 1.17112 1.17134 1.17681 1.17699 1.18240 1.18437 1.18474 1.18598 1.19072 1.20204 1.20207 1.20250 1.21517 1.21680 1.21689 1.22698 1.22714 1.23080 1.24589 1.24618 1.24870 1.24940 1.25440 1.25485 1.26440 1.26678 1.26690 1.26714 1.27533 1.27550 1.28034 1.28343 1.28730 1.28742 1.29716 1.29724 1.29819 1.30804 1.30854 1.30866 1.31428 1.31918 1.31940 1.32647 1.33126 1.33141 1.33199 1.33648 1.33658 1.34537 1.34561 1.34868 1.36430 1.36438 1.37047 1.37129 1.37149 1.38169 1.38508 1.38527 1.38647 1.38898 1.39107 1.39126 1.39634 1.39776 1.39790 1.40729 1.40737 1.41211 1.41290 1.41311 1.41917 1.42558 1.42559 1.43674 1.43841 1.43843 1.44435 1.45256 1.45267 1.45406 1.45804 1.45845 1.46594 1.46626 1.46639 1.47623 1.47888 1.47899 1.48700 1.49215 1.49226 1.49365 1.49389 1.50367 1.50841 1.50853 1.51455 1.51767 1.51788 1.52311 1.53142 1.53533 1.53565 1.54213 1.54568 1.54601 1.55914 1.56141 1.56161 1.56179 1.57028 1.57064 1.58227 1.59036 1.59041 1.59467 1.60385 1.60418 1.61282 1.61300 1.62108 1.62657 1.62680 1.62696 1.63144 1.64101 1.64112 1.64835 1.64895 1.65321 1.65346 1.65677 1.66735 1.66776 1.66787 1.67921 1.68546 1.68577 1.68633 1.69387 1.69425 1.70317 1.70364 1.70391 1.71560 1.72081 1.72124 1.72678 1.73239 1.73250 1.73453 1.74614 1.74654 1.74862 1.75856 1.75889 1.76146 1.77221 1.77237 1.77571 1.78142 1.78156 1.78789 1.78852 1.78861 1.80245 1.80269 1.81233 1.81681 1.81703 1.82087 1.82113 1.83580 1.83609 1.83923 1.84424 1.84457 1.84993 1.85845 1.85863 1.86815 1.87564 1.87600 1.87621 1.88691 1.89701 1.89742 1.89768 1.92075 1.92120 1.92547 1.92884 1.92942 1.93596 1.93663 1.93839 1.96032 1.96069 1.96982 1.97028 1.97041 1.97627 1.98519 1.98524 1.98558 1.98861 2.00427 2.00449 2.00726 2.01663 2.02079 2.02092 2.04072 2.04082 2.05011 2.05032 2.05108 2.05739 2.05771 2.06433 2.07263 2.07280 2.08288 2.08519 2.08571 2.09089 2.10309 2.10345 2.10413 2.12938 2.13023 2.13715 2.13762 2.14295 2.15067 2.17011 2.17088 2.17662 2.19093 2.19111 2.19721 2.20881 2.21407 2.22074 2.22116 2.23436 2.23457 2.24271 2.25033 2.25050 2.26137 2.26261 2.26287 2.27977 2.28008 2.28028 2.29465 2.29495 2.31203 2.32886 2.32910 2.33125 2.35374 2.35384 2.37174 2.38143 2.38982 2.38995 2.40898 2.40932 2.41608 2.43192 2.43209 2.44107 2.44135 2.44442 2.46427 2.46433 2.46711 2.48067 2.48588 2.48612 2.49404 2.50258 2.50272 2.51713 2.51753 2.51770 2.52637 2.52950 2.53020 2.53292 2.54031 2.54068 2.54209 2.54464 2.56204 2.56218 2.56903 2.57076 2.57103 2.58265 2.58312 2.58735 2.59910 2.59941 2.60123 2.61760 2.61983 2.62014 2.62146 2.62492 2.62515 2.63316 2.64959 2.64977 2.66562 2.66585 2.66629 2.66868 2.66873 2.67609 2.68094 2.68119 2.69116 2.69941 2.69954 2.71154 2.71184 2.71222 2.72868 2.73671 2.73687 2.73891 2.74355 2.74382 2.74510 2.75213 2.75249 2.76223 2.77167 2.77201 2.77668 2.77722 2.77733 2.79287 2.79926 2.79996 2.80336 2.80350 2.80750 2.81475 2.81493 2.82054 2.82220 2.82248 2.83159 2.83791 2.84495 2.84502 2.85144 2.85175 2.85476 2.85901 2.87087 2.88286 2.88365 2.88439 2.89786 2.89817 2.90317 2.90340 2.90703 2.91375 2.91414 2.91622 2.92677 2.92716 2.93484 2.94169 2.94745 2.94814 2.94974 2.95392 2.95433 2.96505 2.96536 2.97250 2.98062 2.98289 2.98944 2.98987 3.00204 3.00249 3.00678 3.01756 3.02176 3.02220 3.03651 3.03654 3.04466 3.04905 3.04921 3.05427 3.06301 3.06329 3.07363 3.07677 3.07895 3.07922 3.08415 3.09650 3.09657 3.11254 3.12080 3.12137 3.12858 3.12910 3.14064 3.14622 3.14634 3.14890 3.15651 3.15686 3.16696 3.16708 3.17212 3.17745 3.17791 3.17978 3.18544 3.19586 3.19595 3.19696 3.20249 3.20272 3.21749 3.22050 3.22103 3.23147 3.24080 3.24106 3.24143 3.25554 3.25852 3.25889 3.27119 3.27520 3.27563 3.28279 3.28332 3.29930 3.30267 3.30468 3.30513 3.31663 3.31711 3.31783 3.34215 3.35575 3.35623 3.35892 3.35900 3.37272 3.37379 3.37438 3.40156 3.41090 3.41137 3.43413 3.44205 3.44276 3.45690 3.48815 3.48838 3.51693 3.52510 3.52556 3.54594 3.57419 3.57512 3.65702 3.69157 3.69225 3.69396 3.72669 3.73738 3.73784 3.76490 3.76588 3.83087 3.84952 3.85002 3.88955 4.01307 4.01382 4.04652 4.05260 4.05321 4.06120 4.07189 4.07229 4.10137 4.10996 4.12671 4.13234 4.13312 4.15427 4.15457 4.17708 4.18270 4.18342 4.19114 4.19156 4.19195 4.20275 4.20305 4.20335 4.22018 4.22035 4.22608 4.24980 4.25023 4.25837 4.27031 4.27074 4.27190 4.28654 4.28678 4.28847 4.32381 4.32392 4.32904 4.33377 4.33397 4.34580 4.34608 4.34776 4.35501 4.36047 4.36078 4.36619 4.38115 4.38120 4.38560 4.40180 4.40443 4.40459 4.40717 4.40727 4.42450 4.42462 4.42576 4.42898 4.43768 4.43812 4.44670 4.44897 4.44922 4.45190 4.47472 4.47965 4.48045 4.49336 4.49452 4.49469 4.50058 4.50923 4.50963 4.52983 4.53261 4.53331 4.55186 4.55747 4.55793 4.57198 4.57237 4.57281 4.58375 4.58425 4.60508 4.60721 4.60744 4.61636 4.62207 4.62229 4.63676 4.63716 4.65060 4.65316 4.66364 4.67300 4.67340 4.68420 4.68434 4.68479 4.72056 4.72097 4.72981 4.73963 4.74398 4.74442 4.74560 4.76074 4.76150 4.77373 4.78316 4.78763 4.78770 4.80459 4.80520 4.80768 4.82623 4.82667 4.83877 4.83911 4.84616 4.86506 4.86513 4.86674 4.87907 4.87916 4.89168 4.89181 4.89258 4.90994 4.91546 4.92257 4.92318 4.93427 4.93435 4.93820 4.94015 4.96146 4.96195 4.98251 4.99029 4.99057 5.01141 5.01199 5.01278 5.06356 5.06435 5.07791 5.07833 5.07864 5.10006 5.10065 5.10783 5.12318 5.12354 5.13698 5.15374 5.15432 5.15867 5.16908 5.17453 5.17495 5.18592 5.20287 5.20341 5.20362 5.23041 5.23073 5.24320 5.24997 5.25009 5.25859 5.25875 5.25937 5.26232 5.26784 5.26830 5.28299 5.29438 5.29465 5.29855 5.30725 5.30785 5.31170 5.32556 5.32590 5.33213 5.33743 5.33773 5.33944 5.34234 5.35036 5.35070 5.37889 5.37940 5.38032 5.39317 5.39342 5.39846 5.40532 5.41279 5.41287 5.43240 5.43260 5.43515 5.46372 5.46403 5.46468 5.48853 5.49974 5.50018 5.51215 5.52645 5.52719 5.58171 5.58205 5.58667 5.63649 5.64071 5.64102 5.67147 5.67164 5.69814 5.70053 5.70151 5.72708 5.75369 5.77342 5.77358 5.81487 5.81510 5.82942 5.86925 5.87953 5.88278 5.88314 5.91933 5.91968 5.93398 5.94214 5.94294 6.19204 6.19950 6.19983 6.21906 6.22972 6.23056 6.32395 6.34409 6.34869 6.34880 6.36495 6.36540 6.37270 6.37731 6.37790 6.38897 6.38921 6.39071 6.43400 6.45357 6.45391 6.53683 6.55422 6.55457 6.55979 6.61095 6.61164 6.62354 6.62962 6.62979 6.64602 6.64620 6.65441 6.66573 6.66835 6.66861 6.67106 6.68408 6.68447 6.68729 6.69478 6.69500 6.70934 6.71096 6.71132 6.73050 6.73104 6.74679 6.76022 6.76041 6.76411 6.77618 6.78294 6.78320 6.80802 6.80830 6.81669 6.82545 6.82563 6.82793 6.84315 6.84354 6.84690 6.87257 6.87291 6.88042 6.89786 6.89821 6.90343 6.91874 6.94291 6.95008 6.95034 6.97206 6.98000 6.98058 6.99250 6.99747 6.99771 7.00634 7.01152 7.01165 7.02374 7.03344 7.03391 7.04105 7.05419 7.05445 7.06868 7.06935 7.07496 7.08016 7.08571 7.08616 7.09564 7.09578 7.09904 7.10689 7.11591 7.11612 7.12215 7.12235 7.12415 7.14329 7.14375 7.14820 7.14850 7.14870 7.16472 7.18085 7.19124 7.19270 7.19291 7.20648 7.21473 7.21483 7.21849 7.22678 7.22719 7.23009 7.23026 7.23834 7.24774 7.24813 7.25980 7.27070 7.27129 7.27545 7.27590 7.28025 7.29093 7.29129 7.29468 7.31067 7.31267 7.31313 7.34530 7.34545 7.34580 7.36215 7.36510 7.36530 7.36758 7.37506 7.37530 7.38220 7.39815 7.39852 7.41547 7.41935 7.42431 7.42459 7.42956 7.43975 7.43997 7.45028 7.45078 7.45964 7.49763 7.50065 7.50139 7.55370 7.55435 7.59579 7.59612 7.63093 7.63849 7.63872 7.64639 7.65786 7.65845 7.67038 7.68221 7.68260 7.68837 7.73312 7.73331 7.73808 7.74238 7.74288 7.77088 7.77632 7.77886 7.77900 7.79828 7.79853 7.81165 7.82893 7.82916 7.84116 7.84163 7.84180 7.84542 7.85191 7.85456 7.85499 7.89326 7.89370 7.90771 7.91815 7.91856 7.98026 8.04594 8.04717 8.62866 8.62986 8.63042 8.66432 8.66480 8.66930 8.68113 8.68893 8.68949 8.72681 8.81663 8.81752 13.20899 14.52309 14.52372 15.20120 16.10234 16.56089 16.56506 16.65053 17.07986 17.08230 17.15962 17.36354 17.36743 17.49581 17.94032 17.94482 19.16363 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 O O S O O O O O O O O O O O O O O H H H H H H H H H H H H H H H H H H H H H H H H -1.071289 -1.159291 2.026433 -1.165158 -1.162536 -0.324062 -1.041497 -1.072405 -1.079146 -1.076508 -1.049687 -1.072062 -1.082886 -1.039166 -1.040787 -1.051558 -1.052264 0.534026 0.428323 0.549097 0.504223 0.548745 0.502814 1.030354 0.220889 1.030018 0.220045 0.548972 0.505886 0.460538 0.443207 0.459253 0.443323 1.031742 0.221824 0.534012 0.429306 0.429482 0.534962 0.440660 0.462165 -2.00000 -0.0038 -0.0095 0.3254 0.3255 -189.1671 -189.0786 -161.1865 0.0233 0.0053 -0.0302 -9.3563 -9.2679 18.6242 0.0233 0.0053 -0.0302 26.8417 1.1053 -22.2795 -26.9888 -1.4007 -4.1680 -0.0641 0.0631 -4.2728 -0.0619 -3590.6084 -3585.7545 -1936.1950 -0.1252 72.9972 0.4435 97.8970 -0.0587 -0.2227 -1196.4542 -950.1723 -949.3271 -98.2215 -72.9567 0.0556 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-NODE7 GILLES 2015-04-14T00:00:00.000 0 Sulfate(H2O)12 - A partir du W12-I-12 MD 2800 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=-1616.7839386 RMSD=1.385e-09 Dipole=0.0015106,0.0037516,0.128015 Quadrupole=-6.9562043,-6.8904406,13.8466449,0.0173592,-0.0039167,0.0224584 PG=C01 [X(H24O16S1)] 0 2.81951 2.32601 -0.857265 0 -1.379108 -0.356051 -1.889327 0 0.002091 0.000701 -1.431676 0 0.382822 1.374453 -1.892121 0 1.000828 -1.01691 -1.89111 0 0.003363 0.001837 0.102909 0 -2.116188 -2.252847 2.18598 0 0.610081 -3.603081 -0.855461 0 1.565859 1.652526 1.618599 0 0.643099 -2.179874 1.617936 0 -2.088197 -2.770035 -0.566825 0 -3.426524 1.273999 -0.861746 0 -2.212266 0.530569 1.613836 0 -0.899049 2.955687 2.187291 0 3.004878 -0.70136 2.188828 0 3.443291 -0.427014 -0.563323 0 -1.355067 3.190892 -0.566052 0 2.023607 2.094314 -1.373178 0 2.496806 2.342212 0.06052 0 3.256447 -0.691153 1.241272 0 2.25693 -1.321082 2.232738 0 -1.034092 3.167151 1.239923 0 0.012399 2.619488 2.231365 0 0.46644 -1.416332 1.024735 0 -0.227179 -2.337956 2.033075 0 0.995162 1.115133 1.025267 0 2.137307 0.978895 2.036181 0 -2.230711 -2.476221 1.238418 0 -2.2776 -1.294744 2.228523 0 -2.174429 2.684485 -0.720728 0 -0.674308 2.689767 -1.053226 0 -1.239585 -3.226979 -0.718734 0 -1.992451 -1.930678 -1.055011 0 -1.460058 0.304906 1.022226 0 -1.915027 1.362438 2.031775 0 -2.825885 0.700131 -1.375177 0 -3.278401 0.99028 0.056963 0 0.780701 -3.330108 0.062895 0 0.806888 -2.798185 -1.371307 0 2.669233 -0.7638 -1.052942 0 3.415707 0.536414 -0.715942