Gaussian 16 26-Sep-2024 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 18 18 34 35 422 (5D, 7F) def2TZVPP 48 C1[X(C7H8BN2)] UwB97XD def2TZVPP SP #pwB97xD/def2TZVPP pop=nboread 122.89929999999998 0 2 AuxInfo=1/0/N:8,10,6,7,2,3,1,14,17,15/E:(1,2)(3,4)(5,6)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3/rA:18nC3C3C3HHC3C3C3HC3HHHBNHNH/rB:;s2;s2;s3;;;s6;s6;s7s8;s7;s8;s10;s1s6s7;s1s3;s15;s1s2;s17;/rC:-.7437,0,0;-2.9067,-.6789,-.0001;-2.9067,.6789,.0002;-3.7313,-1.3844,-.0003;-3.7313,1.3844,.0002;1.7277,-1.2447,0;1.7278,1.2447,-.0002;2.9934,-.7381,.0002;1.5328,-2.3216,.0002;2.9935,.738,0;1.5329,2.3216,-.0005;3.9179,-1.3247,.0004;3.9179,1.3245,-.0001;.785,.0001,-.0001;-1.5851,1.0724,.0001;-1.2424,2.0237,.0002;-1.5851,-1.0724,-.0001;-1.2423,-2.0237,-.0003; /usr/local/CompChem/Gaussian/g16/g16 Output=31_NBO.log chk=31_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 12 12 12 1 1 12 12 12 1 12 1 1 1 11 14 1 14 1 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 11.0093053 14.0030740 1.0078250 14.0030740 1.0078250 0 0 0 1 1 0 0 0 1 0 1 1 1 3 2 1 2 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 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) 0.10000e-02 0.10000e-05 F 480 A 422 A 646 480 449.4680976713 18 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 -0.0087706582 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.89929999999998 AuxInfo=1/0/N:8,10,6,7,2,3,1,14,17,15/E:(1,2)(3,4)(5,6)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3/rA:18nC3C3C3HHC3C3C3HC3HHHBNHNH/rB:;s2;s2;s3;;;s6;s6;s7s8;s7;s8;s10;s1s6s7;s1s3;s15;s1s2;s17;/rC:-.7437,0,0;-2.9067,-.6789,-.0001;-2.9067,.6789,.0002;-3.7313,-1.3844,-.0003;-3.7313,1.3844,.0002;1.7277,-1.2447,0;1.7278,1.2447,-.0002;2.9934,-.7381,.0002;1.5328,-2.3216,.0002;2.9935,.738,0;1.5329,2.3216,-.0005;3.9179,-1.3247,.0004;3.918,1.3245,-.0001;.785,.0001,-.0001;-1.5851,1.0724,.0001;-1.2424,2.0237,.0002;-1.5851,-1.0724,-.0001;-1.2423,-2.0237,-.0003; 0.000000 2.267108 0.000000 2.267125 1.357879 0.000000 3.292791 1.085170 2.222001 0.000000 3.292820 2.222002 1.085173 2.768798 0.000000 2.767087 4.668795 5.017783 5.460738 6.059105 0.000000 2.767180 5.017859 4.668905 6.059170 5.460869 2.489447 0.000000 3.809265 5.900432 6.067927 6.755690 7.051736 1.363379 2.352323 0.000000 3.251451 4.733651 5.358401 5.346839 6.437781 1.094361 3.571642 2.154285 0.000000 3.809301 6.067942 5.900501 7.051730 6.755786 2.352316 1.363379 1.476072 3.390372 0.000000 3.251572 5.358518 4.733808 6.437892 5.347024 3.571639 1.094362 3.390389 4.643194 2.154307 0.000000 4.846086 6.855063 7.112637 7.649379 8.114743 2.191654 3.376151 1.094849 2.585041 2.260332 4.356986 0.000000 4.846131 7.112663 6.855151 8.114746 7.649504 3.376146 2.191641 2.260336 4.356969 1.094846 2.585054 2.649207 0.000000 1.528683 3.753663 3.753660 4.723744 4.723743 1.561419 1.561402 2.328485 2.439087 2.328474 2.439053 3.401410 3.401391 0.000000 1.363116 2.194063 1.378967 3.262220 2.168782 4.042707 3.317336 4.923480 4.608727 4.590763 3.358951 6.002381 5.508817 2.601426 0.000000 2.084270 3.174010 2.139734 4.220178 2.569728 4.416325 3.070609 5.056641 5.155896 4.426695 2.791259 6.151422 5.207494 2.864549 1.011154 0.000000 1.363092 1.378982 2.194094 2.168779 3.262252 3.317210 4.042766 4.590672 3.358779 4.923468 4.608820 5.508705 6.002373 2.601440 2.144822 3.115035 0.000000 2.084254 2.139762 3.174046 2.569736 4.220215 3.070474 4.416366 4.426572 2.791065 5.056596 5.155967 5.207340 6.151373 2.864589 3.115044 4.047438 1.011160 0.000000 C7H8BN2(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.89929999999998 AuxInfo=1/0/N:8,10,6,7,2,3,1,14,17,15/E:(1,2)(3,4)(5,6)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3/rA:18nC3C3C3HHC3C3C3HC3HHHBNHNH/rB:;s2;s2;s3;;;s6;s6;s7s8;s7;s8;s10;s1s6s7;s1s3;s15;s1s2;s17;/rC:.7437,0,0;2.9067,-.6789,.0001;2.9067,.6789,-.0002;3.7313,-1.3844,.0003;3.7313,1.3844,-.0002;-1.7277,-1.2447,0;-1.7278,1.2447,.0002;-2.9934,-.7381,-.0002;-1.5328,-2.3216,-.0002;-2.9935,.738,0;-1.5329,2.3216,.0005;-3.9179,-1.3247,-.0004;-3.918,1.3245,.0001;-.785,.0001,.0001;1.5851,1.0724,-.0001;1.2424,2.0237,-.0002;1.5851,-1.0724,.0001;1.2423,-2.0237,.0003; 4.2098290 0.7895185 0.6648343 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= 477 477 477 477 477 MxSgAt= 18 MxSgA2= 18. 1 open 1 0 1 -405.593955178015 -405.714187750651 -0.120232572636 -405.814736924647 -0.100549173997 -405.866573566207 -0.051836641559 -405.869093829501 -0.002520263295 -405.869581487226 -0.000487657725 -405.869670057256 -0.000088570030 -405.869691740553 -0.000021683297 -405.869791818241 -0.000100077689 -405.869796738321 -0.000004920080 -405.869797395464 -0.000000657143 -405.869797684512 -0.000000289048 -405.869797983138 -0.000000298626 -405.869798051151 -0.000000068012 -405.869798055327 -0.000000004177 -405.869798056128 -0.000000000801 -405.869798056548 -0.000000000420 -405.869798056700 -0.000000000152 -405.869798056740 -0.000000000039 -405.869798057 19 0.7621 4.036270770420e+02 -1.841901373901e+03 5.829451717889e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1572392878 LenY= 1572161998 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. 0.7621 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C C C H H C C C H C H H H B N H N H 13 13 13 1 1 13 13 13 1 13 1 1 1 11 14 1 14 1 -0.02460 -0.00346 -0.00346 -0.00043 -0.00043 -0.01950 -0.01950 0.00409 0.00014 0.00409 0.00014 -0.00284 -0.00284 0.00703 0.01746 -0.00217 0.01746 -0.00217 -27.66058 -3.88610 -3.88631 -1.93495 -1.93470 -21.91631 -21.91703 4.60025 0.60474 4.60143 0.60553 -12.68451 -12.68536 10.08206 5.64183 -9.67907 5.64195 -9.67943 -9.86998 -1.38666 -1.38673 -0.69044 -0.69035 -7.82028 -7.82054 1.64148 0.21579 1.64191 0.21607 -4.52615 -4.52645 3.59753 2.01315 -3.45373 2.01319 -3.45386 -9.22658 -1.29626 -1.29633 -0.64543 -0.64535 -7.31049 -7.31074 1.53448 0.20172 1.53487 0.20198 -4.23110 -4.23138 3.36301 1.88191 -3.22859 1.88195 -3.22871 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 -0.026061 -0.007313 -0.007310 0.002344 0.002344 0.012566 0.012570 -0.100222 0.000066 -0.100229 0.000067 0.003865 0.003867 -0.119546 -0.154527 -0.009276 -0.154532 -0.009276 -0.036176 -0.013592 -0.013590 -0.000449 -0.000449 0.014625 0.014630 -0.102256 0.004149 -0.102264 0.004148 -0.002062 -0.002065 -0.127990 -0.158240 0.014513 -0.158244 0.014513 0.062237 0.020905 0.020900 -0.001894 -0.001894 -0.027190 -0.027200 0.202479 -0.004215 0.202493 -0.004215 -0.001802 -0.001802 0.247536 0.312767 -0.005237 0.312776 -0.005237 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 -0.000001 -0.000656 0.000656 -0.003512 0.003511 -0.003593 0.003594 0.004092 0.003301 -0.004093 -0.003301 0.015956 -0.015956 0.000001 0.003060 -0.006005 -0.003060 0.006006 -0.000013 0.000000 0.000003 0.000001 -0.000000 -0.000005 -0.000001 -0.000073 0.000000 -0.000009 -0.000000 0.000004 -0.000004 0.000008 0.000050 0.000001 -0.000013 -0.000001 0.000014 0.000012 0.000004 -0.000000 -0.000000 0.000006 0.000015 -0.000034 0.000000 -0.000051 0.000002 0.000004 -0.000000 -0.000013 0.000041 0.000000 0.000081 -0.000003 1.0E-4 1.0 -1.0E-4 1.0 -1.0E-4 2.0E-4 -2.0E-4 1.0E-4 1.0 -0.0362 -0.0261 0.0622 -4.854 -3.497 8.352 -1.732 -1.248 2.98 -1.619 -1.167 2.786 1 C 13 0.1028 0.9947 -3.0E-4 0.9947 -0.1028 0.0 -0.0 3.0E-4 1.0 -0.0137 -0.0072 0.0209 -1.833 -0.972 2.805 -0.654 -0.347 1.001 -0.611 -0.324 0.936 2 C 13 -0.1027 0.9947 -1.0E-4 0.9947 0.1027 -1.0E-4 1.0E-4 1.0E-4 1.0 -0.0137 -0.0072 0.0209 -1.833 -0.972 2.805 -0.654 -0.347 1.001 -0.611 -0.324 0.936 3 C 13 0.5615 0.8275 -5.0E-4 2.0E-4 5.0E-4 1.0 0.8275 -0.5615 2.0E-4 -0.0028 -0.0019 0.0047 -1.511 -1.011 2.522 -0.539 -0.361 0.9 -0.504 -0.337 0.841 4 H 1 -0.5614 0.8275 1.0E-4 1.0E-4 -0.0 1.0 0.8275 0.5614 -1.0E-4 -0.0028 -0.0019 0.0047 -1.511 -1.011 2.522 -0.539 -0.361 0.9 -0.504 -0.337 0.841 5 H 1 1.0E-4 -1.0E-4 1.0 0.7986 0.6019 -0.0 -0.6019 0.7986 2.0E-4 -0.0272 0.0099 0.0173 -3.649 1.323 2.326 -1.302 0.472 0.83 -1.217 0.441 0.776 6 C 13 0.0 -4.0E-4 1.0 0.7986 -0.6019 -3.0E-4 0.6019 0.7986 3.0E-4 -0.0272 0.0099 0.0173 -3.65 1.323 2.327 -1.302 0.472 0.83 -1.218 0.441 0.776 7 C 13 -0.616 0.7878 -1.0E-4 0.7878 0.616 3.0E-4 -2.0E-4 -1.0E-4 1.0 -0.1055 -0.097 0.2025 -14.151 -13.019 27.171 -5.05 -4.646 9.695 -4.72 -4.343 9.063 8 C 13 -0.0 0.0 1.0 0.8735 -0.4868 0.0 0.4868 0.8735 0.0 -0.0042 -0.0018 0.006 -2.249 -0.946 3.195 -0.802 -0.338 1.14 -0.75 -0.316 1.066 9 H 1 0.6159 0.7878 1.0E-4 0.7878 -0.6159 -1.0E-4 -0.0 -2.0E-4 1.0 -0.1055 -0.097 0.2025 -14.152 -13.02 27.173 -5.05 -4.646 9.696 -4.721 -4.343 9.064 10 C 13 -2.0E-4 -3.0E-4 1.0 0.8734 0.4869 3.0E-4 -0.4869 0.8734 2.0E-4 -0.0042 -0.0018 0.006 -2.249 -0.946 3.195 -0.802 -0.338 1.14 -0.75 -0.316 1.066 11 H 1 -0.6393 0.769 -0.0 -2.0E-4 -2.0E-4 1.0 0.769 0.6393 3.0E-4 -0.0153 -0.0018 0.0171 -8.178 -0.962 9.139 -2.918 -0.343 3.261 -2.728 -0.321 3.049 12 H 1 0.6392 0.769 2.0E-4 -0.0 -3.0E-4 1.0 0.769 -0.6392 -2.0E-4 -0.0153 -0.0018 0.0171 -8.178 -0.961 9.14 -2.918 -0.343 3.261 -2.728 -0.321 3.049 13 H 1 -1.0E-4 1.0 0.0 1.0 1.0E-4 -0.0 0.0 -0.0 1.0 -0.128 -0.1195 0.2475 -21.914 -20.468 42.382 -7.819 -7.304 15.123 -7.31 -6.827 14.137 14 B 11 -0.4906 0.8714 -0.0 0.8714 0.4906 -1.0E-4 1.0E-4 1.0E-4 1.0 -0.16 -0.1528 0.3128 -6.169 -5.893 12.063 -2.201 -2.103 4.304 -2.058 -1.966 4.024 15 N 14 0.9728 0.2317 -2.0E-4 2.0E-4 0.0 1.0 -0.2317 0.9728 0.0 -0.0107 -0.0052 0.0159 -5.712 -2.794 8.506 -2.038 -0.997 3.035 -1.905 -0.932 2.837 16 H 1 0.4906 0.8714 -1.0E-4 0.8714 -0.4906 1.0E-4 -0.0 2.0E-4 1.0 -0.16 -0.1528 0.3128 -6.17 -5.894 12.063 -2.201 -2.103 4.304 -2.058 -1.966 4.024 17 N 14 PT1438.100S 2024-09-26T08:38:57.000 -14.51505 -14.51504 -10.36252 -10.35415 -10.35339 -10.24833 -10.24801 -10.22132 -10.22131 -6.78394 -1.16454 -1.03377 -0.89441 -0.87873 -0.77932 -0.75563 -0.73939 -0.69978 -0.65640 -0.60421 -0.57251 -0.56951 -0.56026 -0.55362 -0.55208 -0.53972 -0.43733 -0.43676 -0.41703 -0.40011 -0.38325 -0.36120 -0.36076 -0.25568 -0.20925 0.04929 0.06924 0.08726 0.10935 0.12868 0.14392 0.14847 0.16402 0.16604 0.18486 0.19220 0.19775 0.20098 0.21629 0.22646 0.23166 0.23964 0.23977 0.24827 0.27562 0.28219 0.28275 0.32075 0.32306 0.32793 0.33060 0.34619 0.35991 0.36021 0.37232 0.39235 0.41179 0.41491 0.42405 0.42465 0.43466 0.43848 0.44646 0.44847 0.45315 0.47438 0.47976 0.48148 0.49147 0.49924 0.50625 0.51337 0.52265 0.52275 0.52745 0.52813 0.53903 0.55983 0.57156 0.57347 0.57970 0.59808 0.60235 0.61878 0.63130 0.66697 0.67156 0.70373 0.70845 0.71218 0.72463 0.74240 0.74408 0.75707 0.76342 0.76751 0.79120 0.80760 0.82416 0.82501 0.82570 0.83693 0.84898 0.89242 0.92399 0.92664 0.95566 0.96703 0.97035 0.99237 1.00404 1.01631 1.04921 1.05355 1.05530 1.05552 1.05612 1.07346 1.11180 1.12507 1.13557 1.13566 1.13829 1.15887 1.16811 1.17459 1.18680 1.20556 1.21974 1.22140 1.22911 1.24664 1.26648 1.27018 1.30064 1.31808 1.32639 1.32744 1.34415 1.34761 1.35870 1.36344 1.38554 1.38817 1.39643 1.41634 1.43514 1.43535 1.44127 1.46264 1.47236 1.48771 1.49394 1.53407 1.53617 1.54588 1.56336 1.57776 1.58316 1.59745 1.60475 1.61621 1.65334 1.65842 1.66005 1.71518 1.72603 1.73876 1.73953 1.77555 1.79052 1.79235 1.80976 1.82389 1.83377 1.86886 1.87593 1.88079 1.88085 1.89719 1.91448 1.93965 1.94737 1.99051 1.99335 2.05197 2.06651 2.08218 2.09382 2.11461 2.14338 2.19541 2.20912 2.23788 2.24189 2.27829 2.29128 2.29779 2.33898 2.33946 2.35972 2.36546 2.41136 2.41174 2.45238 2.49163 2.50439 2.50839 2.53150 2.55079 2.56828 2.62754 2.63224 2.63655 2.64232 2.65476 2.71639 2.75260 2.75265 2.79017 2.79070 2.79339 2.81292 2.83894 2.85918 2.86046 2.86581 2.89912 2.90502 2.92589 2.93011 2.94555 2.97487 2.99575 3.00640 3.02344 3.03513 3.05538 3.06295 3.06386 3.09153 3.09406 3.11799 3.12181 3.14610 3.15155 3.19067 3.19480 3.19666 3.19685 3.21031 3.22615 3.23193 3.26060 3.26213 3.26295 3.28024 3.29092 3.30929 3.34451 3.35461 3.37887 3.38349 3.40362 3.40376 3.40610 3.42477 3.42621 3.43003 3.45978 3.46067 3.46416 3.46844 3.47580 3.49370 3.51190 3.54637 3.55414 3.55468 3.57187 3.60373 3.60638 3.61388 3.62845 3.64952 3.65571 3.68850 3.68965 3.71142 3.71677 3.71909 3.74752 3.75421 3.79222 3.79639 3.81459 3.83118 3.83181 3.83832 3.84920 3.86288 3.86394 3.86398 3.87037 3.89675 3.94555 3.95300 3.97890 3.98133 3.98699 4.00543 4.01098 4.02486 4.04334 4.05854 4.08383 4.10271 4.11900 4.19156 4.19425 4.19477 4.20741 4.24547 4.25911 4.26023 4.28782 4.30067 4.30933 4.31325 4.33710 4.33754 4.37704 4.40487 4.40687 4.42706 4.43230 4.45759 4.48304 4.49834 4.52914 4.53581 4.54218 4.58702 4.59977 4.66697 4.67402 4.74661 4.75597 4.75938 4.77508 4.80224 4.81005 4.83715 4.84457 4.86373 4.89286 4.91081 4.91599 4.94053 5.00484 5.01351 5.02774 5.03793 5.08191 5.08696 5.13227 5.14668 5.15804 5.17278 5.19381 5.22068 5.27776 5.30253 5.31288 5.31595 5.34002 5.39046 5.42243 5.43071 5.52755 5.54069 5.54820 5.61002 5.61360 5.65801 5.68947 5.68969 5.77386 5.78470 5.78828 5.84382 5.90578 5.92916 5.93621 5.99866 6.23757 6.34563 6.45830 6.49057 6.82055 6.88082 7.01308 15.80559 22.91871 23.04051 23.04887 23.36614 23.62479 23.63827 23.67197 33.01875 33.02826 -14.51264 -14.51262 -10.36244 -10.35400 -10.35325 -10.24639 -10.24609 -10.22200 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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)|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) GINC-NODO02 NSF 2024-09-26T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-405.8697981 S2=0.762124 S2-1=0. 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