Gaussian 16 1-Oct-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 28 28 42 43 579 (5D, 7F) def2TZVPP 78 C1[X(C8H17BNO)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP pop=nboread 136.90269999999998 0 2 AuxInfo=1/0/N:3,13,1,16,8,24,2,11,20,19,27/E:(1,2)(3,4)/CRV:10.4/rA:28nCCCHHHHCHHCHCHHCHHN4BHHHCHHOH/rB:;s1s2;s1;s1;s3;s3;;s8;s8;s2s8;s2;s2;s13;s13;s13;s16;s16;s1s8s16;s19;s20;s20;s11;s11;s24;s24;s24;s27;/rC:-.9865,.1872,1.4079;.1399,-1.4666,-.0834;-.3606,-1.2184,1.3448;-.3617,.9001,1.9622;-1.9779,.1972,1.8799;.4536,-1.3106,2.0778;-1.103,-1.9875,1.6074;.1876,.9831,-.5612;.0176,1.3575,-1.578;.6664,1.7961,-.0001;1.0395,-.309,-.542;.6902,-2.4178,-.1386;-1.0816,-1.5077,-1.0082;-.7547,-1.5978,-2.0551;-1.6967,-2.3922,-.7867;-1.9046,-.2197,-.8001;-2.1392,.2888,-1.7433;-2.8598,-.4012,-.2898;-1.1601,.7584,.0423;-1.974,2.1422,.1308;-1.519,2.8458,1.0139;-2.2103,2.5669,-.9852;1.3795,-.5223,-1.568;2.3011,-.1439,.2916;2.8295,-1.1168,.3489;2.0356,.1446,1.3282;3.0886,.8421,-.3219;3.8238,1.063,.2547; /usr/local/CompChem/Gaussian/g16/g16 Output=QB4_NBO.log chk=QB4_NBO.chk Mem=12000MB NProc=12 #p wB97xD/def2TZVPP pop=nboread 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=44,7=202,11=2,25=1,30=1,74=-58/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1,40=2/1,7 99/5=1,9=1/99 coments 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 1 1 1 1 12 1 1 12 1 12 1 1 12 1 1 14 11 1 1 1 12 1 1 16 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 14.0030740 11.0093053 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 1.0078250 0 0 0 1 1 1 1 0 1 1 0 1 0 1 1 0 1 1 2 3 1 1 1 0 1 1 0 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 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) 0.10000e-02 0.10000e-05 F 651 A 579 A 850 651 689.7062020981 28 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 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. One-electron integral symmetry used in STVInt Grimme-D2 -0.0254516133 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 0 136.90269999999998 AuxInfo=1/0/N:3,13,1,16,8,24,2,11,20,19,27/E:(1,2)(3,4)/CRV:10.4/rA:28nCCCHHHHCHHCHCHHCHHN4BHHHCHHOH/rB:;s1s2;s1;s1;s3;s3;;s8;s8;s2s8;s2;s2;s13;s13;s13;s16;s16;s1s8s16;s19;s20;s20;s11;s11;s24;s24;s24;s27;/rC:-.9865,.1872,1.4079;.1399,-1.4666,-.0835;-.3606,-1.2184,1.3448;-.3617,.9,1.9622;-1.9779,.1972,1.8798;.4536,-1.3106,2.0778;-1.103,-1.9875,1.6074;.1876,.9831,-.5612;.0176,1.3575,-1.578;.6665,1.7961,-.0001;1.0395,-.309,-.542;.6902,-2.4178,-.1386;-1.0816,-1.5077,-1.0082;-.7547,-1.5978,-2.0551;-1.6967,-2.3922,-.7867;-1.9046,-.2197,-.8001;-2.1392,.2888,-1.7433;-2.8598,-.4012,-.2898;-1.1601,.7584,.0423;-1.974,2.1422,.1308;-1.519,2.8458,1.0139;-2.2103,2.5669,-.9852;1.3795,-.5223,-1.568;2.3011,-.1439,.2916;2.8294,-1.1168,.3489;2.0356,.1446,1.3282;3.0886,.8421,-.3219;3.8238,1.063,.2547; 0.000000 2.495645 0.000000 1.539944 1.533598 0.000000 1.098031 3.168189 2.206548 0.000000 1.097971 3.332824 2.214866 1.764250 0.000000 2.183176 2.189501 1.099471 2.359064 2.867871 0.000000 2.186998 2.162170 1.100771 3.002237 2.369140 1.761353 0.000000 2.426770 2.496305 2.963002 2.583792 3.356364 3.506590 3.897783 0.000000 3.360622 3.197542 3.914169 3.589765 4.157531 4.546894 4.753083 1.096855 0.000000 2.702489 3.306030 3.456978 2.389722 3.617051 3.743681 4.475608 1.097796 1.761606 0.000000 2.855391 1.536182 2.519379 3.113863 3.902060 2.865347 3.468115 1.547741 2.212378 2.205490 0.000000 3.462627 1.100337 2.177966 4.065514 4.246362 2.488903 2.539583 3.463714 4.095992 4.216295 2.175320 0.000000 2.952878 1.532571 2.477882 3.890836 3.471436 3.452411 2.659333 2.830992 3.121235 3.871314 2.480601 2.173451 0.000000 3.902911 2.169052 3.443592 4.746818 4.494686 4.315495 3.699620 3.127382 3.091529 4.214406 2.677620 2.536351 1.100465 0.000000 3.460386 2.173511 2.776006 4.491933 3.727573 3.741547 2.499633 3.872154 4.198184 4.872886 3.447677 2.473496 1.099857 1.768385 0.000000 2.425672 2.499677 2.825191 3.356271 2.713174 3.877341 3.092572 2.425070 2.605296 3.363603 2.956773 3.464498 1.542618 2.190127 2.182461 0.000000 3.356961 3.321258 3.869231 4.154952 3.627892 4.886891 4.181226 2.700604 2.412707 3.630741 3.450306 4.231617 2.210506 2.360815 2.880706 1.096906 0.000000 2.595774 3.189957 3.096068 3.606321 2.417362 4.172717 3.033542 3.358072 3.610021 4.164979 3.908583 4.085655 2.214142 2.996607 2.358730 1.098074 1.762960 0.000000 1.490363 2.579996 2.498586 2.084069 2.088071 3.320844 3.161118 1.493640 2.090833 2.101204 2.513757 3.680325 2.498962 3.180432 3.301693 1.490155 2.089869 2.084252 0.000000 2.535304 4.187797 3.920408 2.737885 2.615689 4.648178 4.471385 2.548456 2.739059 2.666206 3.942306 5.288121 3.926227 4.500269 4.634556 2.539645 2.640953 2.725935 1.607825 0.000000 2.739819 4.748989 4.238924 2.454480 2.824019 4.722162 4.887339 2.977079 3.360731 2.627993 4.349630 5.823631 4.820041 5.454195 5.541641 3.582759 3.811123 3.747065 2.330231 1.217277 0.000000 3.589879 4.754538 4.814342 3.857771 3.725260 5.613668 5.356331 2.904825 2.603424 3.136876 4.362125 5.828995 4.228095 4.539639 4.989539 2.809391 2.401980 3.116926 2.330102 1.217243 2.133485 0.000000 3.867473 2.152238 3.463580 4.185324 4.865879 3.843256 4.288630 2.168053 2.321273 2.888211 1.101686 2.472033 2.709437 2.438931 3.683654 3.386205 3.615187 4.429434 3.268435 4.607703 5.139199 4.771713 0.000000 3.487685 2.561448 3.057454 3.312256 4.576882 2.822211 4.088713 2.542484 3.311194 2.553601 1.521081 2.819655 3.871916 4.118054 4.711633 4.345729 4.903474 5.199918 3.585523 4.850555 4.904394 5.415811 2.109671 0.000000 4.169360 2.746502 3.343444 4.105334 5.213490 2.944741 4.219719 3.495297 4.212060 3.644906 2.156430 2.550818 4.158228 4.342424 4.837600 4.953431 5.571400 5.769575 4.418906 5.808700 5.920576 6.383425 2.475958 1.108554 0.000000 3.023431 2.860505 2.756739 2.592223 4.051484 2.276466 3.804514 2.772691 3.740243 2.523184 2.166904 3.244605 4.231479 4.718900 4.983757 4.493035 5.184925 5.184677 3.498924 4.636833 4.475522 5.407990 3.043534 1.108239 1.783331 0.000000 4.475260 3.752635 4.349766 4.138274 5.561717 4.163683 5.412801 2.914334 3.357799 2.623119 2.360563 4.051270 4.835626 4.871145 5.794465 5.127249 5.445808 6.077108 4.265154 5.246440 5.199019 5.611918 2.517080 1.403165 2.086666 2.078023 0.000000 5.023559 4.481629 4.889013 4.523352 6.086859 4.507393 5.950544 3.727481 4.234688 3.251331 3.204581 4.700031 5.680350 5.777326 6.595366 5.964285 6.336293 6.863787 4.997722 5.898626 5.683343 6.341049 3.436613 1.943421 2.397744 2.278987 0.960049 0.000000 C8H17BNO(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 0 136.90269999999998 AuxInfo=1/0/N:3,13,1,16,8,24,2,11,20,19,27/E:(1,2)(3,4)/CRV:10.4/rA:28nCCCHHHHCHHCHCHHCHHN4BHHHCHHOH/rB:;s1s2;s1;s1;s3;s3;;s8;s8;s2s8;s2;s2;s13;s13;s13;s16;s16;s1s8s16;s19;s20;s20;s11;s11;s24;s24;s24;s27;/rC:-.9865,.1872,1.4079;.1399,-1.4666,-.0835;-.3606,-1.2184,1.3448;-.3617,.9,1.9622;-1.9779,.1972,1.8798;.4536,-1.3106,2.0778;-1.103,-1.9875,1.6074;.1876,.9831,-.5612;.0176,1.3575,-1.578;.6665,1.7961,-.0001;1.0395,-.309,-.542;.6902,-2.4178,-.1386;-1.0816,-1.5077,-1.0082;-.7547,-1.5978,-2.0551;-1.6967,-2.3922,-.7867;-1.9046,-.2197,-.8001;-2.1392,.2888,-1.7433;-2.8598,-.4012,-.2898;-1.1601,.7584,.0423;-1.974,2.1422,.1308;-1.519,2.8458,1.0139;-2.2103,2.5669,-.9852;1.3795,-.5223,-1.568;2.3011,-.1439,.2916;2.8294,-1.1168,.3489;2.0356,.1446,1.3282;3.0886,.8421,-.3219;3.8238,1.063,.2547; 1.6550252 0.9566777 0.8155035 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= 649 649 649 649 649 MxSgAt= 28 MxSgA2= 28. 1 open 1 0 1 -469.695718075120 -469.784248899240 -0.088530824120 -469.845009921894 -0.060761022653 -469.880558319525 -0.035548397631 -469.881205807059 -0.000647487534 -469.881257426577 -0.000051619518 -469.881266584089 -0.000009157512 -469.881269580671 -0.000002996582 -469.881244040094 0.000025540578 -469.881246929786 -0.000002889692 -469.881246955521 -0.000000025735 -469.881246975918 -0.000000020397 -469.881246977868 -0.000000001950 -469.881246978314 -0.000000000445 -469.881246978430 -0.000000000116 -469.881246978431 -0.000000000002 -469.881246978443 -0.000000000012 -469.881246978 17 0.7528 4.671647750480e+02 -2.470093160055e+03 8.433663875435e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572002200 LenY= 1571577748 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. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7528 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 C C C H H H H C H H C H C H H C H H N B H H H C H H O H 13 13 13 1 1 1 1 13 1 1 13 1 13 1 1 13 1 1 14 11 1 1 1 13 1 1 17 1 0.01450 -0.00003 0.00078 -0.00027 -0.00033 0.00019 0.00012 0.04320 0.00018 0.00043 0.01318 0.00005 0.00257 0.00019 -0.00006 0.01855 -0.00004 0.00005 -0.01277 0.12056 -0.00537 -0.00532 0.00012 -0.00037 0.00016 0.00006 -0.00008 -0.00001 16.30441 -0.03920 0.87590 -1.21979 -1.47872 0.86737 0.54298 48.56211 0.78369 1.91382 14.81487 0.23638 2.88834 0.85790 -0.26174 20.85489 -0.17196 0.21086 -4.12571 172.92937 -24.01243 -23.79075 0.54027 -0.41358 0.70494 0.26187 0.04988 -0.03983 5.81782 -0.01399 0.31254 -0.43525 -0.52764 0.30950 0.19375 17.32817 0.27964 0.68290 5.28631 0.08434 1.03063 0.30612 -0.09339 7.44154 -0.06136 0.07524 -1.47216 61.70550 -8.56823 -8.48913 0.19278 -0.14758 0.25154 0.09344 0.01780 -0.01421 5.43856 -0.01308 0.29217 -0.40688 -0.49325 0.28932 0.18112 16.19858 0.26141 0.63838 4.94171 0.07885 0.96345 0.28616 -0.08731 6.95644 -0.05736 0.07033 -1.37619 57.68303 -8.00969 -7.93574 0.18021 -0.13796 0.23514 0.08735 0.01664 -0.01329 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 0.014584 -0.000384 -0.000522 0.002583 -0.003517 0.000021 -0.001295 0.017613 0.000723 0.009889 0.001495 -0.000161 -0.001332 -0.001093 -0.001439 -0.005636 -0.005522 -0.004096 0.007487 0.272860 0.002329 0.001605 0.000255 0.001939 0.000894 0.001708 0.001770 0.001289 -0.004867 0.002200 0.003186 -0.002880 0.003184 0.000578 0.002611 -0.010920 -0.003811 -0.002717 0.009295 0.001185 0.005103 0.001122 0.002937 0.003364 0.000454 0.011923 -0.006213 -0.139387 -0.010921 -0.025993 -0.000389 -0.000871 -0.000170 -0.000820 -0.000831 -0.000594 -0.009716 -0.001816 -0.002664 0.000297 0.000333 -0.000599 -0.001316 -0.006693 0.003088 -0.007172 -0.010790 -0.001024 -0.003772 -0.000030 -0.001498 0.002272 0.005068 -0.007828 -0.001274 -0.133473 0.008591 0.024388 0.000134 -0.001068 -0.000724 -0.000888 -0.000939 -0.000695 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 -0.009242 -0.002365 -0.003809 -0.003308 -0.006584 -0.001714 -0.001201 -0.008283 -0.003120 -0.000336 -0.014791 -0.001162 -0.004662 -0.001085 -0.000420 -0.004837 -0.000719 0.002143 -0.001748 0.199910 0.026279 0.007486 -0.002160 -0.001251 -0.000993 -0.001291 -0.000371 -0.000232 0.005195 -0.000260 0.000603 0.006134 0.001577 0.000988 0.000372 -0.013204 -0.006881 0.000503 -0.001583 -0.000156 -0.001505 -0.000786 -0.000255 -0.008656 -0.001593 -0.001231 -0.002712 -0.195751 0.002013 0.003905 -0.001623 0.000678 0.000232 0.001047 -0.000208 0.000073 -0.006252 0.000314 -0.001588 -0.003324 -0.011524 -0.001184 -0.001469 0.004600 0.001097 0.001340 0.001316 0.000056 0.003073 0.001826 0.000986 0.011052 0.008075 0.006402 0.001489 -0.079432 0.025531 -0.027189 0.001134 -0.000035 -0.000052 -0.000374 -0.000022 0.000003 0.0459 0.5937 0.8033 0.4543 0.7038 -0.5461 0.8897 -0.39 0.2374 -0.014 -0.006 0.02 -1.884 -0.803 2.687 -0.672 -0.286 0.959 -0.628 -0.268 0.896 1 C 13 0.4957 0.2224 0.8395 0.7033 0.4643 -0.5383 -0.5095 0.8573 0.0738 -0.0019 -0.0017 0.0036 -0.253 -0.234 0.487 -0.09 -0.084 0.174 -0.084 -0.078 0.163 2 C 13 0.4861 0.468 0.738 0.7066 0.2865 -0.6471 -0.5143 0.836 -0.1914 -0.0033 -0.0026 0.0059 -0.439 -0.351 0.791 -0.157 -0.125 0.282 -0.147 -0.117 0.264 3 C 13 -0.3231 0.6009 0.7311 0.6233 0.7164 -0.3134 0.7121 -0.3544 0.606 -0.0051 -0.0043 0.0094 -2.746 -2.296 5.042 -0.98 -0.819 1.799 -0.916 -0.766 1.682 4 H 1 0.4391 0.6702 0.5983 0.8438 -0.0791 -0.5307 -0.3084 0.7379 -0.6003 -0.0114 -0.0039 0.0153 -6.092 -2.076 8.169 -2.174 -0.741 2.915 -2.032 -0.693 2.725 5 H 1 0.7309 0.6761 0.0934 -0.3477 0.2511 0.9033 -0.5873 0.6927 -0.4186 -0.0014 -0.0013 0.0027 -0.768 -0.698 1.466 -0.274 -0.249 0.523 -0.256 -0.233 0.489 6 H 1 0.1337 0.3452 0.929 0.9572 0.198 -0.2113 -0.2569 0.9174 -0.3039 -0.0018 -0.0016 0.0034 -0.965 -0.867 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-0.5798 0.8138 -0.3174 0.7651 0.5602 -0.0015 -0.0014 0.0029 -0.822 -0.73 1.552 -0.293 -0.26 0.554 -0.274 -0.243 0.518 14 H 1 0.4629 -0.1413 0.8751 0.8808 0.1845 -0.4361 -0.0998 0.9726 0.2099 -0.0018 -0.0014 0.0032 -0.956 -0.747 1.704 -0.341 -0.267 0.608 -0.319 -0.249 0.568 15 H 1 0.7304 -0.2362 0.6409 0.568 0.7312 -0.3779 -0.3794 0.64 0.6682 -0.0117 -0.0061 0.0178 -1.566 -0.819 2.385 -0.559 -0.292 0.851 -0.522 -0.273 0.795 16 C 13 0.7293 -0.4997 0.4674 0.6768 0.6273 -0.3853 -0.1007 0.5973 0.7957 -0.0061 -0.0053 0.0113 -3.228 -2.818 6.046 -1.152 -1.006 2.157 -1.077 -0.94 2.017 17 H 1 0.2841 -0.2912 0.9135 0.9541 -0.0082 -0.2993 0.0947 0.9566 0.2755 -0.0103 -0.0037 0.014 -5.47 -1.989 7.459 -1.952 -0.71 2.661 -1.824 -0.663 2.488 18 H 1 0.076 0.9706 -0.2283 0.3069 0.1951 0.9315 0.9487 -0.1408 -0.2831 -0.0067 -0.0019 0.0086 -0.258 -0.072 0.33 -0.092 -0.026 0.118 -0.086 -0.024 0.11 19 N 14 -0.3722 0.9281 0.0099 0.3279 0.1215 0.9369 0.8683 0.352 -0.3496 -0.2204 -0.2123 0.4327 -37.737 -36.348 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-NODO02 NSF 2024-10-01T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-469.881247 S2=0.752844 S2-1=0. S2A=0.750005 RMSD=2.356e-09 Dipole=1.5207702,-2.1476098,0.312062 Quadrupole=0.3121582,-5.2943089,4.9821508,9.3928976,4.5923183,0.1730012 PG=C01 [X(C8H17B1N1O1)] 0 -0.986525 0.187241 1.407928 0 0.139851 -1.466635 -0.083453 0 -0.360636 -1.218355 1.34476 0 -0.361727 0.900049 1.962188 0 -1.977853 0.197244 1.879848 0 0.453566 -1.310631 2.077834 0 -1.102992 -1.987525 1.607403 0 0.187574 0.983068 -0.561174 0 0.017618 1.35746 -1.57805 0 0.666452 1.796122 -0.000125 0 1.039508 -0.308963 -0.542003 0 0.690237 -2.41783 -0.138635 0 -1.081599 -1.507692 -1.008195 0 -0.754671 -1.597796 -2.055106 0 -1.696702 -2.392165 -0.786744 0 -1.904625 -0.219672 -0.800102 0 -2.139197 0.288818 -1.743297 0 -2.859841 -0.401234 -0.289843 0 -1.160111 0.758372 0.04233 0 -1.973955 2.14218 0.130837 0 -1.519038 2.845769 1.013887 0 -2.210282 2.566904 -0.985156 0 1.37945 -0.522333 -1.567978 0 2.301053 -0.143937 0.291639 0 2.829445 -1.116774 0.348927 0 2.035554 0.144587 1.3282 0 3.088641 0.842059 -0.321867 0 3.823794 1.063034 0.254686