Gaussian 16 18-Aug-2026 Gaussian 16 25-Dec-2016 AM64L-G16RevA.03 RB3LYP Gen SP #p b3lyp/gen EmpiricalDispersion=GD3BJ pseudo=read scrf=(solvent=acetonitrile,pcm,read) nosymm pop=(Orbitals=20) 218.9369999999999 0 1 AuxInfo=1/0/N:35,4,19,20,21,22,11,2,1,8,17,18,14,9,10,15,16/E:(3,4,5,6)(11,12)(16,17)/CRV:8.3,9.3,10.3,14.1/rA:38nC3C3HCHHHC3O1OCHHBOOCCCCCCHHHHHHHHHHHHCHHH/rB:s1;s2;s1;s4;s4;s4;s2;s8;s8;s10;s11;s11;s1;s14;s14;s15;s16s17;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s11;s35;s35;s35;/rC:-1.0181,.3787,.0131;-.2812,1.5059,.029;.8102,1.5017,-.0371;-.387,-.9805,-.1032;.7103,-.9327,-.1658;-.668,-1.6079,.7607;-.7725,-1.5039,-.9956;-.9509,2.8134,.1356;-2.1638,2.9683,.2101;-.0769,3.8339,.1409;-.6436,5.1643,.2419;-1.3281,5.3196,-.6065;-1.237,5.224,1.1674;-2.5889,.4205,.1171;-3.4001,.3219,-.9841;-3.2569,.3195,1.3103;-4.7825,.4248,-.5085;-4.6527,.0013,1.0039;-5.2065,1.8818,-.7006;-5.6494,-.4968,-1.3557;-4.8097,-1.5031,1.2307;-5.5439,.7803,1.9616;-4.5656,2.5604,-.1232;-5.1036,2.141,-1.7652;-6.2565,2.0331,-.4102;-5.2668,-1.5255,-1.3612;-6.6832,-.5078,-.9772;-5.6711,-.1324,-2.3936;-4.5107,-1.74,2.2625;-5.8514,-1.826,1.0892;-4.1678,-2.0791,.5481;-5.38,.427,2.9907;-5.3278,1.8558,1.9284;-6.6052,.6261,1.7128;.5069,6.1467,.2356;1.0894,6.0634,-.695;.1179,7.1737,.3105;1.1808,5.9679,1.0878; g16 /mnt/data/applications/G16/g16/l1.exe "/scratch/Gau-8830.inp" -scrdir="/scratch/" nprocshared=24 mem=20GB chk=alkene_eq.chk #p b3lyp/gen EmpiricalDispersion=GD3BJ pseudo=read scrf=(solvent=aceto 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=2,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=2/2 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 29 30 31 32 33 34 35 36 37 38 12 12 1 12 1 1 1 12 16 16 12 1 1 11 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 12 1 1 1 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 11.0093053 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 1 0 1 1 1 0 0 0 0 1 1 3 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 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 (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) 1 2 4 8 11 17 18 19 20 21 22 35 14 9 10 15 16 3 5 6 7 12 13 23 24 25 26 27 28 29 30 31 32 33 34 36 37 38 cc-pVDZ 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 1 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 1 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 8 No pseudopotential on this center. 10 8 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 5 No pseudopotential on this center. 15 8 No pseudopotential on this center. 16 8 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 6 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 6 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 38 1 No pseudopotential on this center. 0.10000e-02 0.10000e-05 F 34 479 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 38 38 38 1.00e+00 60 F Grimme-D3(BJ) -0.0669663793 PCM UFF Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 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 0 218.9369999999999 AuxInfo=1/0/N:35,4,19,20,21,22,11,2,1,8,17,18,14,9,10,15,16/E:(3,4,5,6)(11,12)(16,17)/CRV:8.3,9.3,10.3,14.1/rA:38nC3C3HCHHHC3O1OCHHBOOCCCCCCHHHHHHHHHHHHCHHH/rB:s1;s2;s1;s4;s4;s4;s2;s8;s8;s10;s11;s11;s1;s14;s14;s15;s16s17;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s11;s35;s35;s35;/rC:-1.0181,.3787,.0131;-.2812,1.5059,.029;.8102,1.5017,-.0371;-.387,-.9805,-.1032;.7103,-.9327,-.1658;-.668,-1.6079,.7607;-.7725,-1.5039,-.9956;-.9509,2.8134,.1356;-2.1638,2.9683,.2101;-.0769,3.8339,.1409;-.6436,5.1643,.2419;-1.3281,5.3196,-.6065;-1.237,5.224,1.1674;-2.5889,.4205,.1171;-3.4001,.3219,-.9841;-3.2569,.3195,1.3103;-4.7825,.4248,-.5085;-4.6527,.0013,1.0039;-5.2065,1.8818,-.7006;-5.6494,-.4968,-1.3557;-4.8097,-1.5031,1.2307;-5.5439,.7803,1.9616;-4.5656,2.5604,-.1232;-5.1036,2.141,-1.7652;-6.2565,2.0331,-.4102;-5.2668,-1.5255,-1.3612;-6.6832,-.5078,-.9772;-5.6711,-.1324,-2.3936;-4.5107,-1.74,2.2625;-5.8514,-1.826,1.0892;-4.1678,-2.0791,.5481;-5.38,.427,2.9907;-5.3278,1.8558,1.9284;-6.6052,.6261,1.7128;.5069,6.1467,.2356;1.0894,6.0634,-.695;.1179,7.1737,.3105;1.1808,5.9679,1.0878; 0.000000 1.346797 0.000000 2.146205 1.093392 0.000000 1.503113 2.492193 2.756605 0.000000 2.177026 2.639741 2.439885 1.100130 0.000000 2.151349 3.221941 3.534264 1.104074 1.792746 0.000000 2.149923 3.217211 3.529474 1.104036 1.792606 1.762498 0.000000 2.438645 1.472840 2.202668 3.842979 4.109004 4.474214 4.466587 0.000000 2.838529 2.390708 3.325150 4.341449 4.860041 4.845858 4.836341 1.225025 0.000000 3.583359 2.339599 2.501555 4.830555 4.840943 5.508791 5.501631 1.343665 2.260387 0.000000 4.805589 3.682384 3.950420 6.159779 6.258820 6.792042 6.783243 2.373246 2.670964 1.449572 0.000000 4.989199 4.005498 4.412818 6.389852 6.590998 7.091924 6.857148 2.640854 2.625607 2.081253 1.101082 0.000000 4.985615 4.004133 4.415557 6.389999 6.593517 6.867549 7.082265 2.637688 2.619780 2.081313 1.101056 1.778851 0.000000 1.574784 2.551765 3.570241 2.619081 3.577151 2.866791 2.870664 2.899908 2.584736 4.238221 5.128657 5.110261 5.099420 0.000000 2.582964 3.486595 4.473880 3.398678 4.374850 3.772687 3.199689 3.668822 3.155709 4.964324 5.705281 5.423416 5.773975 1.371339 0.000000 2.588100 3.450208 4.444560 3.453115 4.414226 3.274013 3.848881 3.594043 3.069462 4.881720 5.607360 5.691715 5.306045 1.371137 2.298879 0.000000 3.800602 4.660395 5.714864 4.632409 5.668416 4.761506 4.476285 4.560828 3.720659 5.846930 6.336829 5.991771 6.197635 2.281043 1.465503 2.376232 0.000000 3.786046 4.724842 5.760010 4.515008 5.567937 4.304205 4.617270 4.729190 3.953237 6.030921 6.581006 6.475422 6.242586 2.285004 2.371492 1.464007 1.575967 0.000000 4.506797 4.993243 6.065097 5.637117 6.573908 5.908619 5.586621 4.435936 3.356820 5.552709 5.699383 5.183597 5.515142 3.107415 2.403481 3.207135 1.529532 2.597828 0.000000 4.908084 5.894615 6.889071 5.430994 6.484751 5.525276 4.992832 5.937813 5.158351 7.214483 7.723860 7.284640 7.652628 3.518158 2.422319 3.673972 1.522751 2.609492 2.506581 0.000000 4.404521 5.568250 6.497607 4.648898 5.722365 4.169577 4.610314 5.892514 5.294908 7.216024 7.923862 7.876949 7.617172 3.141982 3.197314 2.395689 2.596634 1.529457 3.917295 2.899544 0.000000 4.943738 5.653067 6.699960 5.827292 6.824617 5.560603 6.060429 5.344465 4.390900 6.521318 6.796228 6.706186 6.239035 3.501923 3.671930 2.422197 2.609091 1.522618 2.900757 3.556190 2.507489 0.000000 4.166851 4.414865 5.479703 5.477099 6.327612 5.774710 5.627332 3.632776 2.458900 4.673378 4.721787 4.281148 4.454201 2.923049 2.666523 2.964691 2.180839 2.797719 1.097574 3.469874 4.290086 2.910690 0.000000 4.791599 5.184456 6.194213 5.895128 6.768153 6.333228 5.712838 4.616312 3.637168 5.636299 5.749783 5.069586 5.749400 3.581521 2.611770 4.023328 2.151239 3.528469 1.100490 2.724656 4.726703 3.991759 1.778021 0.000000 5.509676 6.014553 7.096429 6.605044 7.575748 6.771956 6.551875 5.390364 4.243766 6.460224 6.460141 5.926933 6.153499 4.041009 3.378817 3.859316 2.183787 2.949666 1.099843 2.768189 4.158236 2.775367 1.794291 1.782310 0.000000 4.854502 5.998219 6.917137 5.068721 6.124217 5.065442 4.509200 6.300263 5.682607 7.610204 8.288322 7.933364 8.257609 3.625382 2.653171 3.818456 2.182978 2.881328 3.471226 1.097542 2.632031 4.053957 4.326489 3.692297 3.814102 0.000000 5.818953 6.786288 7.814924 6.374145 7.450051 6.357207 5.994111 6.717754 5.823947 7.984036 8.374662 7.922960 8.192284 4.338521 3.386308 4.202016 2.168483 2.882243 2.822613 1.100955 3.062022 3.404972 3.824557 3.183104 2.638117 1.785907 0.000000 5.263463 6.132270 7.087357 5.821263 6.806340 6.095790 5.275615 6.111871 5.356783 7.311042 7.763753 7.195815 7.812340 4.013675 2.711164 4.444291 2.157293 3.549444 2.671862 1.100276 3.969500 4.451630 3.691572 2.425955 2.994290 1.780478 1.780873 0.000000 4.663334 5.780364 6.641387 4.814348 5.814360 4.127838 4.964350 6.158641 5.646950 7.431539 8.167322 8.258176 7.772514 3.600461 4.003125 2.592293 3.526833 2.153137 4.730904 3.991687 1.100043 2.740445 4.918105 5.624595 4.942411 3.707987 4.090743 5.060694 0.000000 5.420297 6.576698 7.531196 5.656537 6.740105 5.198421 5.499580 6.815301 6.112010 8.141202 8.757992 8.625265 8.426172 4.078659 3.862715 3.373949 2.959937 2.187026 4.167346 2.790127 1.099796 2.765603 4.729000 4.944055 4.159903 2.537023 2.588344 3.876943 1.783750 0.000000 4.030867 5.312987 6.159955 3.990669 5.061573 3.537794 3.773815 5.869885 5.441249 7.201793 8.061045 8.008654 7.893564 2.987762 2.949871 2.676595 2.786397 2.184267 4.281028 2.885022 1.099918 3.473965 4.704695 4.902741 4.710801 2.271507 3.335147 3.834517 1.781000 1.786489 0.000000 5.281511 5.994437 6.974314 6.040118 6.993141 5.596116 6.391209 5.784785 4.953186 6.917496 7.240936 7.300385 6.595431 4.005935 4.441829 2.709782 3.549794 2.158087 3.971432 4.451587 2.673564 1.100336 3.861498 5.062861 3.861855 4.771127 4.279733 5.421077 2.445710 2.985564 3.703564 0.000000 4.942003 5.403527 6.454724 6.048412 6.972823 5.922373 6.370869 4.825822 3.768445 5.889007 5.977603 5.866971 5.353324 3.583624 3.814658 2.651612 2.878100 2.179394 2.631964 4.052580 3.469520 1.097448 2.299275 3.711372 2.522514 4.717871 3.983246 4.769754 3.702534 3.812336 4.328368 1.781201 0.000000 5.845121 6.603167 7.669184 6.674178 7.712029 6.414637 6.774403 6.264405 5.241174 7.441753 7.635335 7.433412 7.089045 4.326537 4.199808 3.386315 2.880449 2.169170 3.059046 3.404443 2.826659 1.100886 3.357445 4.079981 2.570720 3.983769 2.920307 4.279108 3.207400 2.640051 3.823094 1.781427 1.786121 0.000000 5.970256 4.711691 4.662840 7.190975 7.093695 7.860611 7.853905 3.639483 4.151515 2.387159 1.512901 2.181815 2.181971 6.510545 7.119050 7.019766 7.827553 8.060857 7.190886 9.196100 9.368847 8.269741 6.222564 7.178186 7.942396 9.733814 9.871695 9.192761 9.564685 10.233272 9.466485 8.658017 7.437803 9.123604 0.000000 6.103977 4.813877 4.617365 7.221260 7.026376 8.003533 7.798805 3.926250 4.580648 2.651365 2.165595 2.530921 3.096107 6.784721 7.294188 7.476931 8.142962 8.521022 7.558114 9.427900 9.785714 8.886478 6.676636 7.408409 8.383728 9.921531 10.182065 9.326200 10.049912 10.658392 9.771639 9.338507 8.109708 9.724652 1.101054 0.000000 6.895702 5.688788 5.724694 8.180304 8.142039 8.828204 8.820432 4.492822 4.785563 3.349785 2.150021 2.523787 2.524238 7.278086 7.810289 7.705158 8.380459 8.641954 7.574722 9.740397 10.020745 8.698123 6.588330 7.543272 8.220582 10.366569 10.340161 9.705872 10.231704 10.827454 10.199965 9.106547 7.781620 9.488796 1.100824 1.785445 0.000000 6.101560 4.813279 4.620616 7.221984 7.029390 7.804998 7.999010 3.924513 4.577556 2.651821 2.165606 3.096013 2.530905 6.776936 7.560132 7.186603 8.296651 8.344884 7.790537 9.716742 9.577176 8.537897 6.789593 7.891669 8.546311 10.184302 10.394299 9.812352 9.653185 10.497463 9.677496 8.795861 7.744528 9.462893 1.101040 1.787708 1.785446 0.000000 0.7886102 0.2618504 0.2295270 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 358 358 358 358 358 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -795.390244713520 -795.600613185348 -0.210368471828 -795.873761545061 -0.273148359713 -795.759118780163 0.114642764898 -795.895831845549 -0.136713065386 -795.904756902598 -0.008925057050 -795.904835902938 -0.000079000340 -795.904840039402 -0.000004136464 -795.904840346580 -0.000000307178 -795.904840380189 -0.000000033609 -795.904840382202 -0.000000002013 -795.904840382346 -0.000000000144 -795.904840382367 -0.000000000021 -795.904840382 13 7.903970259322e+02 -4.440300561055e+03 1.562386399621e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2684354560 LenX= 2684083570 LenY= 2683953529 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. PT2093.900S 2026-08-18T20:47:22.000 -10.24779 -10.24712 -10.24416 -10.19824 -10.19501 -10.19253 -10.18621 -10.18044 -10.18044 -10.17955 -10.17438 -6.78565 -1.10645 -1.05992 -1.01719 -0.99298 -0.81522 -0.80318 -0.77539 -0.75120 -0.71467 -0.70515 -0.67702 -0.64773 -0.62068 -0.58515 -0.55630 -0.55398 -0.53242 -0.51006 -0.49207 -0.47810 -0.46705 -0.46442 -0.44864 -0.43591 -0.42968 -0.42631 -0.41676 -0.41346 -0.40179 -0.39686 -0.39667 -0.39355 -0.39227 -0.37771 -0.37654 -0.36733 -0.36541 -0.36109 -0.35243 -0.34791 -0.33517 -0.33367 -0.32898 -0.30986 -0.30503 -0.28011 -0.27270 -0.26881 -0.04720 0.04718 0.05627 0.06891 0.07738 0.07950 0.08771 0.09590 0.10015 0.10379 0.11164 0.11487 0.11675 0.12001 0.12670 0.13563 0.13754 0.14007 0.14440 0.15314 0.15896 0.16036 0.16277 0.16448 0.17697 0.18840 0.20463 0.20922 0.21844 0.22121 0.22699 0.23624 0.24148 0.26411 0.26836 0.27480 0.29166 0.31285 0.31482 0.33942 0.37698 0.39493 0.39791 0.41018 0.41846 0.42387 0.42598 0.43490 0.44502 0.45908 0.46784 0.48199 0.48884 0.49031 0.49373 0.50301 0.50461 0.53158 0.53443 0.55081 0.55656 0.56075 0.56811 0.57933 0.58418 0.58956 0.59452 0.59768 0.61409 0.61460 0.62068 0.62422 0.62586 0.62938 0.63917 0.64268 0.64766 0.64922 0.65420 0.65613 0.65907 0.66329 0.66610 0.67597 0.67802 0.68303 0.68710 0.68996 0.70596 0.71029 0.71988 0.72521 0.73397 0.74271 0.75754 0.76350 0.78099 0.78883 0.79185 0.81872 0.82728 0.84160 0.85861 0.88836 0.89463 0.90436 0.91472 0.91887 0.93635 0.97120 0.97626 1.00259 1.00512 1.02839 1.04830 1.05301 1.07217 1.10198 1.11682 1.13787 1.14456 1.15506 1.16432 1.18617 1.20019 1.20378 1.21098 1.22537 1.24642 1.26516 1.27230 1.28721 1.29374 1.29977 1.31486 1.32336 1.33832 1.34780 1.35404 1.36136 1.37761 1.39147 1.40522 1.41086 1.41511 1.41577 1.43115 1.43913 1.44810 1.45587 1.46277 1.48428 1.49559 1.51539 1.52869 1.53594 1.55175 1.56108 1.56727 1.57579 1.59205 1.59566 1.60507 1.60947 1.61162 1.61982 1.63195 1.63481 1.63638 1.64069 1.64640 1.64945 1.65593 1.67211 1.68396 1.69332 1.69459 1.69679 1.71419 1.72072 1.72803 1.73118 1.74773 1.75381 1.76380 1.76579 1.77699 1.77921 1.79296 1.80304 1.80841 1.81981 1.82727 1.83407 1.84367 1.85798 1.87493 1.87948 1.88314 1.90272 1.92601 1.93897 1.94270 1.94875 1.99332 1.99935 2.00043 2.00655 2.02472 2.03006 2.03688 2.05980 2.08581 2.08880 2.10590 2.11611 2.14049 2.15053 2.16082 2.18009 2.18281 2.19912 2.20434 2.23934 2.24499 2.25402 2.26350 2.28819 2.29921 2.31985 2.32653 2.34357 2.36202 2.36976 2.39709 2.40776 2.40970 2.42192 2.42662 2.43664 2.44310 2.45681 2.46660 2.47393 2.48544 2.48986 2.49593 2.49810 2.51161 2.53789 2.54006 2.55827 2.56130 2.56564 2.57564 2.60111 2.64307 2.65013 2.73606 2.75800 2.87332 2.88889 2.90910 2.91699 2.97074 2.98323 3.00962 3.06072 3.15858 3.17322 3.19091 3.22869 3.35537 3.39570 3.40834 3.44272 3.54378 3.58191 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 C C H C H H H C O O C H H B O O C C C C C C H H H H H H H H H H H H C H H H -0.079284 -0.080014 -0.014994 0.006054 0.025011 0.049298 0.049914 0.264506 -0.292101 -0.272592 0.106384 0.033903 0.033734 0.165414 -0.234257 -0.233968 -0.083368 -0.078133 0.057677 0.071557 0.066403 0.072760 0.035560 0.015762 0.019562 0.020255 0.030695 0.020954 0.021142 0.024184 0.026498 0.020313 0.021189 0.030494 -0.023507 0.034373 0.034232 0.034390 -0.00000 -0.6000 -0.2041 0.0894 0.6401 -86.5410 -87.6746 -105.3590 5.5758 -1.2069 -0.0067 6.6505 5.5170 -12.1675 5.5758 -1.2069 -0.0067 699.3896 -322.7693 -55.3001 279.1099 -164.3041 -9.6544 282.8517 -143.5798 -13.8337 3.0906 -6784.7940 -3587.5450 -640.5165 363.1996 128.7829 290.7715 -25.6700 183.4577 -65.9230 -2048.2728 -1388.5374 -813.8151 -33.9803 62.3814 110.2007 GINC-KIMIK2199 ASOLE 2026-08-18T00:00:00.000 0 Title Card Required 0 1 Version=AM64L-G16RevA.03 HF=-795.9048404 RMSD=4.537e-09 Dipole=-0.2360621,-0.080313,0.0351699 Quadrupole=4.9444954,4.1017371,-9.0462325,4.1454462,-0.8973346,-0.0049467 PG=C01 [X(C12H21B1O4)] 0 -1.01812 0.37875 0.0131 0 -0.2812 1.50594 0.02905 0 0.81018 1.50169 -0.03712 0 -0.38702 -0.98049 -0.10321 0 0.71029 -0.93275 -0.16581 0 -0.66798 -1.60789 0.76074 0 -0.77251 -1.50391 -0.99558 0 -0.95089 2.81339 0.13557 0 -2.16379 2.96832 0.21011 0 -0.07685 3.83391 0.14094 0 -0.64363 5.16426 0.24187 0 -1.3281 5.31961 -0.60651 0 -1.23701 5.22395 1.16743 0 -2.58891 0.42048 0.11713 0 -3.40014 0.32186 -0.98412 0 -3.25688 0.31948 1.31029 0 -4.78248 0.42482 -0.50848 0 -4.65266 0.00126 1.00394 0 -5.20652 1.88178 -0.70064 0 -5.64944 -0.49681 -1.35568 0 -4.80966 -1.50312 1.23072 0 -5.5439 0.78035 1.96158 0 -4.56559 2.56038 -0.12325 0 -5.10364 2.14102 -1.7652 0 -6.25648 2.03311 -0.41023 0 -5.26681 -1.52548 -1.36121 0 -6.68324 -0.50777 -0.97721 0 -5.67113 -0.13237 -2.39362 0 -4.51067 -1.73995 2.26252 0 -5.85143 -1.82597 1.08918 0 -4.16779 -2.07915 0.54807 0 -5.38002 0.42697 2.99066 0 -5.3278 1.8558 1.9284 0 -6.60517 0.62613 1.71284 0 0.5069 6.14666 0.23556 0 1.08944 6.0634 -0.69505 0 0.11789 7.17373 0.31047 0 1.18076 5.96794 1.08777