Gaussian 16 15-Jul-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 7 7 24 25 194 (5D, 7F) def2TZVPP 15 C1[X(BF3H2P)] UwB97XD def2TZVPP SP #pwB97xD/def2TZVPP pop=nboread 98.7799706 0 2 AuxInfo=1/0/N:1,5,6,7,4/E:(2,3,4)/CRV:5.4/rA:7nBHHP4FFF/rB:s1;s1;s1;s4;s4;s4;/rC:1.9339,-.0004,.1606;2.444,1.0821,.2559;2.4439,-1.0829,.2558;.134,0,.016;-.5088,-1.2277,-.7259;-.8237,-.0002,1.2784;-.5082,1.2283,-.7252; /usr/local/CompChem/Gaussian/g16/g16 Output=PF3_BH2_nbo.log chk=PF3_BH2_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 titulo 1 2 3 4 5 6 7 11 1 1 31 19 19 19 11.0093053 1.0078250 1.0078250 30.9737634 18.9984032 18.9984032 18.9984032 3 1 1 1 1 1 1 -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 222 A 194 A 307 222 255.1602581833 7 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 -0.0017879254 0 0 0 0 0 0 0 98.7799706 AuxInfo=1/0/N:1,5,6,7,4/E:(2,3,4)/CRV:5.4/rA:7nBHHP4FFF/rB:s1;s1;s1;s4;s4;s4;/rC:1.9339,-.0004,.1606;2.444,1.0821,.2559;2.4439,-1.0829,.2558;.134,0,.016;-.5088,-1.2277,-.7259;-.8237,-.0002,1.2784;-.5082,1.2283,-.7253; 0.000000 1.200478 0.000000 1.200469 2.165060 0.000000 1.805724 2.562240 2.562429 0.000000 2.873848 3.875384 3.115023 1.571853 0.000000 2.975529 3.590960 3.591002 1.584490 2.371238 0.000000 2.873723 3.114477 3.875484 1.571846 2.455969 2.371335 0.000000 BF3H2P(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 98.7799706 AuxInfo=1/0/N:1,5,6,7,4/E:(2,3,4)/CRV:5.4/rA:7nBHHP4FFF/rB:s1;s1;s1;s4;s4;s4;/rC:1.9339,-.0004,.1606;2.444,1.0821,.2559;2.4439,-1.0829,.2558;.134,0,.016;-.5088,-1.2277,-.7259;-.8237,-.0002,1.2784;-.5082,1.2283,-.7253; 4.5502188 3.9560691 3.7160429 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= 221 221 221 221 221 MxSgAt= 7 MxSgA2= 7. 1 open 1 0 1 -666.665548574151 -666.863665642754 -0.198117068603 -667.038130256309 -0.174464613556 -667.050885752056 -0.012755495746 -667.053023134891 -0.002137382835 -667.053087920948 -0.000064786057 -667.053097307927 -0.000009386979 -667.053068516602 0.000028791325 -667.053069478196 -0.000000961594 -667.053069582260 -0.000000104064 -667.053069681475 -0.000000099215 -667.053069690271 -0.000000008796 -667.053069693470 -0.000000003199 -667.053069693806 -0.000000000337 -667.053069693875 -0.000000000068 -667.053069693883 -0.000000000009 -667.053069694 16 0.7525 6.650503482464e+02 -2.095795635866e+03 5.085337476682e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 857168348 LenY= 857118623 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. Integral accuracy reduced to 1.0D-05 until final iterations. 0.7525 1 2 3 4 5 6 7 B H H P F F F 11 1 1 31 19 19 19 0.01849 -0.00932 -0.00932 -0.04846 0.01929 0.06759 0.01927 26.52378 -41.63759 -41.63928 -87.77436 81.15939 284.37903 81.08008 9.46435 -14.85733 -14.85793 -31.32007 28.95969 101.47351 28.93139 8.84738 -13.88880 -13.88937 -29.27837 27.07186 94.85864 27.04540 1 2 3 4 5 6 7 -0.162698 -0.012816 -0.012823 -0.306841 0.027647 0.307016 0.027460 -0.180623 0.011106 0.011117 -0.291446 -0.008157 -0.164520 -0.008140 0.343321 0.001710 0.001707 0.598288 -0.019490 -0.142497 -0.019320 1 2 3 4 5 6 7 -0.000001 0.028837 -0.028835 0.000026 0.089397 0.000002 -0.089310 -0.032615 -0.000039 -0.000043 -0.084643 -0.091131 -0.076364 -0.091152 -0.000038 0.005139 -0.005137 -0.000019 -0.069565 -0.000002 0.069654 2.0E-4 1.0 1.0E-4 0.9979 -2.0E-4 0.0641 -0.0641 -1.0E-4 0.9979 -0.1806 -0.1648 0.3454 -30.925 -28.215 59.14 -11.035 -10.068 21.103 -10.316 -9.411 19.727 1 B 11 0.8253 -0.5582 0.0852 -0.151 -0.0728 0.9858 0.544 0.8265 0.1444 -0.0323 0.0013 0.031 -17.245 0.713 16.532 -6.153 0.254 5.899 -5.752 0.238 5.515 2 H 1 0.8254 0.558 0.0853 -0.151 0.0727 0.9859 -0.5439 0.8266 -0.1442 -0.0323 0.0013 0.031 -17.245 0.712 16.533 -6.153 0.254 5.899 -5.752 0.238 5.515 3 H 1 0.9957 -0.001 0.0923 0.001 1.0 1.0E-4 -0.0923 -0.0 0.9957 -0.3147 -0.2914 0.6061 -68.031 -63.006 131.037 -24.275 -22.482 46.757 -22.693 -21.017 43.709 4 P 31 0.6026 0.0199 0.7978 -0.4381 0.8439 0.3098 0.6671 0.5362 -0.5172 -0.0901 -0.0801 0.1702 -45.229 -40.232 85.46 -16.139 -14.356 30.494 -15.087 -13.42 28.506 5 F 19 0.0 1.0 2.0E-4 0.163 -2.0E-4 0.9866 0.9866 0.0 -0.163 -0.1645 -0.1551 0.3196 -82.626 -77.903 160.529 -29.483 -27.798 57.281 -27.561 -25.986 53.547 6 F 19 PT75.400S 2025-07-15T18:41:04.000 -77.42073 -24.87798 -24.87798 -24.86899 -6.85763 -6.84629 -4.99599 -4.99529 -4.98954 -1.40923 -1.36388 -1.35400 -0.81810 -0.69226 -0.68489 -0.68045 -0.60999 -0.60691 -0.59869 -0.57482 -0.56629 -0.55340 -0.46940 -0.45738 -0.29767 0.05264 0.09905 0.10410 0.14692 0.15840 0.16594 0.19248 0.21072 0.25962 0.29158 0.29945 0.32556 0.32618 0.38829 0.40786 0.46284 0.46682 0.49829 0.50421 0.53524 0.56655 0.60250 0.61933 0.63011 0.64934 0.65620 0.72668 0.72937 0.74297 0.74716 0.76798 0.82209 0.82266 0.82718 0.86294 0.86379 0.90120 0.98100 1.00838 1.01221 1.02731 1.04715 1.12554 1.17821 1.22475 1.23490 1.28918 1.30978 1.33839 1.34151 1.39838 1.39930 1.44100 1.48855 1.49281 1.55121 1.56186 1.59774 1.73001 1.82563 1.85770 1.86624 1.95684 1.96445 1.97756 1.99186 2.02681 2.03962 2.11575 2.12498 2.16009 2.18684 2.22243 2.23145 2.25773 2.25828 2.33423 2.36748 2.46452 2.46707 2.49633 2.55999 2.60576 2.61288 2.62685 2.66082 2.70676 2.71570 2.75046 2.75697 3.06196 3.23610 3.30491 3.37547 3.39315 3.42949 3.48625 3.51239 3.53286 3.61673 3.62298 3.71017 3.74073 3.84580 3.86035 3.95865 3.96663 4.04636 4.12180 4.13536 4.15300 4.29749 4.34717 4.37714 4.39596 4.49618 4.62436 4.71731 4.99197 5.15641 5.65013 5.70322 5.84502 6.16894 6.23659 6.71188 6.74335 6.76942 6.84683 6.87173 6.87468 6.88697 6.88884 6.88923 6.89204 6.89725 6.90066 6.91365 6.93294 6.98270 7.00117 7.09687 7.10945 7.14192 7.18689 7.19479 7.99518 8.04294 8.05866 8.29863 8.29894 8.31381 8.39876 8.40870 8.41639 8.54957 8.57836 8.60916 8.73528 8.79408 8.81077 8.88459 9.28129 9.30915 15.17653 15.83629 56.96361 56.98536 57.03681 -77.42002 -24.87729 -24.87729 -24.86740 -6.85339 -6.84562 -4.99561 -4.99264 -4.98909 -1.40689 -1.36231 -1.35059 -0.80789 -0.68357 -0.67838 -0.67353 -0.60681 -0.60379 -0.58484 -0.57394 -0.56266 -0.55080 -0.45914 -0.45236 -0.04521 0.05792 0.10636 0.13403 0.14917 0.16108 0.16714 0.20243 0.23840 0.26601 0.29773 0.30200 0.32786 0.33369 0.40038 0.42232 0.46822 0.47071 0.50684 0.51372 0.53765 0.56750 0.60470 0.62281 0.63142 0.65453 0.66204 0.73022 0.73294 0.75005 0.75103 0.76965 0.82270 0.82617 0.83109 0.86422 0.86716 0.90292 0.98796 1.00965 1.01328 1.03191 1.07117 1.12627 1.18442 1.22501 1.23990 1.29065 1.31274 1.34070 1.34834 1.39984 1.40217 1.45477 1.49206 1.50479 1.56066 1.56727 1.60630 1.73976 1.85053 1.87180 1.88659 1.96323 1.97658 1.99162 2.01356 2.02777 2.06059 2.12457 2.14667 2.17648 2.20359 2.22876 2.23653 2.26890 2.27158 2.35233 2.37835 2.46911 2.48116 2.50456 2.56732 2.60905 2.61567 2.63400 2.66367 2.71102 2.71861 2.75167 2.76813 3.06131 3.23875 3.30700 3.37680 3.39553 3.43181 3.48927 3.51492 3.53622 3.61908 3.62678 3.70991 3.74256 3.84765 3.86124 3.95914 3.96657 4.04595 4.12520 4.13657 4.15570 4.29552 4.35364 4.37665 4.39543 4.50721 4.62530 4.71955 4.99363 5.15923 5.65226 5.70519 5.84698 6.17136 6.23788 6.71497 6.74454 6.77065 6.84769 6.87308 6.87551 6.88799 6.89004 6.89035 6.89302 6.89890 6.90218 6.91476 6.93443 6.98402 7.00323 7.09805 7.11243 7.14288 7.18914 7.19676 7.99798 8.04566 8.05996 8.30106 8.30109 8.31568 8.40167 8.41065 8.41919 8.55289 8.58186 8.61050 8.73730 8.79645 8.81288 8.88627 9.28409 9.31055 15.18514 15.83932 56.96480 56.98594 57.03754 2-A. -0.4885 0.0001 -0.0407 0.4902 -37.7079 -35.0263 -35.7093 0.0001 0.1815 -0.0000 -1.5600 1.1216 0.4385 0.0001 0.1815 -0.0000 -34.5189 0.0033 -4.2118 -8.1656 0.0034 -1.6834 -9.1005 0.0032 1.1241 0.0006 -288.3052 -133.4172 -116.4594 0.0109 -4.7527 0.0097 0.0009 -4.0862 0.0005 -67.5708 -67.7869 -42.0998 0.0003 -1.7731 0.0031 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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) GINC-NODO02 BPR 2025-07-15T00:00:00.000 0 titulo 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-667.0530697 S2=0.752531 S2-1=0. S2A=0.750004 RMSD=5.437e-09 Dipole=-0.1922084,0.0000277,-0.0159983 Quadrupole=-1.159852,0.8338541,0.3259979,0.0000574,0.1349562,-0.0000152 PG=C01 [X(B1F3H2P1)] 0 1.933895 -0.000377 0.16056 0 2.444041 1.082124 0.255897 0 2.443924 -1.082936 0.255761 0 0.133965 -0.000042 0.016026 0 -0.508839 -1.227687 -0.725873 0 -0.823691 -0.000225 1.278366 0 -0.508238 1.228282 -0.725253