Gaussian 16 1-Jul-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 60 60 116 117 1412 (5D, 7F) def2TZVPP 174 C1[X(C31H27BP)] UwB97XD def2TZVPP SP #p wB97xD/def2TZVPP pop=nboread 414.1164609999997 0 2 AuxInfo=1/0/N:11,15,19,46,57,42,44,53,55,28,31,29,30,40,41,51,52,27,32,24,23,9,6,10,4,39,50,5,3,2,7,8,1/E:(2,3)(4,5)(6,7,8,9)(14,15,16,17)(20,21)(23,24)(26,27)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,33.4/rA:60nP4C3C3C3C3C3C3BC3C3CHHHCHHHCHHHC3C3HHC3C3C3C3C3C3HHHHHHC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHH/rB:;s1s2;s2;s2;;s6;s1s5s7;;s7;s9;s11;s11;s11;s6;s15;s15;s15;s10;s19;s19;s19;s9s10;s6s9;s23;s24;s5;s27;s4s28;s4;s30;s3s31;s31;s32;s30;s29;s28;s27;s1;s39;s39;s40;s40;s41;s41;s42s44;s42;s44;s46;s1;s50;s50;s51;s51;s52;s52;s53s55;s53;s55;s57;/rC:-.7297,-.5443,.0999;-2.0312,1.727,-.1021;-2.2885,.3673,.2098;-3.093,2.6617,-.087;-.6697,2.0896,-.4435;2.6059,.2498,-1.5488;1.9165,.9154,-.5115;.3444,.942,-.4403;4.7579,.8204,-.5495;2.6767,1.5234,.5171;6.2643,.806,-.5876;6.6541,1.7211,-1.0631;6.6922,.7573,.4248;6.6456,-.0507,-1.162;1.8476,-.446,-2.6527;1.4524,-1.4189,-2.3165;.983,.1516,-2.9806;2.489,-.6368,-3.5252;1.9934,2.2031,1.6783;1.3911,3.0623,1.347;1.2992,1.5142,2.1861;2.7229,2.5606,2.4188;4.072,1.4675,.4812;4.0038,.214,-1.5548;4.644,1.9389,1.2871;4.5199,-.3013,-2.3713;-.446,3.4416,-.7347;-1.4966,4.383,-.7034;-2.7941,4.0227,-.395;-4.3925,2.1834,.2265;-4.6247,.8494,.4963;-3.5631,-.0828,.4842;-5.6374,.5074,.72;-3.7598,-1.14,.6804;-5.2243,2.8929,.2419;-3.5954,4.765,-.3867;-1.2758,5.4275,-.9392;.5612,3.7721,-1.003;-.2389,-1.2462,1.7045;-1.1481,-1.4708,2.7429;1.1212,-1.5323,1.8941;-.7017,-1.9861,3.9588;-2.2046,-1.229,2.6103;1.5592,-2.0522,3.1093;1.842,-1.3277,1.0974;.6488,-2.2802,4.1417;-1.414,-2.1541,4.7693;2.6197,-2.269,3.2527;.9954,-2.6811,5.0966;-1.0046,-1.9719,-1.005;-.6655,-3.2802,-.6517;-1.5296,-1.7084,-2.2774;-.8478,-4.3177,-1.5675;-.2565,-3.4947,.338;-1.7145,-2.7461,-3.1842;-1.7865,-.6827,-2.5572;-1.3704,-4.0527,-2.8308;-.5791,-5.3386,-1.288;-2.1248,-2.5354,-4.1739;-1.511,-4.8664,-3.5456; /usr/local/CompChem/Gaussian/g16/g16 Output=1fos_NBO.log chk=1fos_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 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 31 12 12 12 12 12 12 11 12 12 12 1 1 1 12 1 1 1 12 1 1 1 12 12 1 1 12 12 12 12 12 12 1 1 1 1 1 1 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 30.9737634 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 11.0093053 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 3 0 0 0 1 1 1 0 1 1 1 0 1 1 1 0 0 1 1 0 0 0 0 0 0 1 1 1 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 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 -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 1605 A 1412 A 2160 1605 3393.5740749791 60 1.00e+00 60 T 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 -0.0580401222 C31H27BP(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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 414.1164609999997 AuxInfo=1/0/N:11,15,19,46,57,42,44,53,55,28,31,29,30,40,41,51,52,27,32,24,23,9,6,10,4,39,50,5,3,2,7,8,1/E:(2,3)(4,5)(6,7,8,9)(14,15,16,17)(20,21)(23,24)(26,27)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.3,29.3,30.3,31.3,33.4/rA:60nP4C3C3C3C3C3C3BC3C3CHHHCHHHCHHHC3C3HHC3C3C3C3C3C3HHHHHHC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHH/rB:;s1s2;s2;s2;;s6;s1s5s7;;s7;s9;s11;s11;s11;s6;s15;s15;s15;s10;s19;s19;s19;s9s10;s6s9;s23;s24;s5;s27;s4s28;s4;s30;s3s31;s31;s32;s30;s29;s28;s27;s1;s39;s39;s40;s40;s41;s41;s42s44;s42;s44;s46;s1;s50;s50;s51;s51;s52;s52;s53s55;s53;s55;s57;/rC:-.7297,-.5443,.0999;-2.0312,1.727,-.1021;-2.2885,.3672,.2098;-3.093,2.6617,-.087;-.6697,2.0896,-.4435;2.6059,.2498,-1.5488;1.9165,.9154,-.5115;.3444,.942,-.4403;4.7579,.8204,-.5495;2.6767,1.5234,.5171;6.2643,.806,-.5875;6.6541,1.7211,-1.0631;6.6922,.7573,.4248;6.6456,-.0507,-1.162;1.8476,-.446,-2.6527;1.4524,-1.4189,-2.3165;.983,.1516,-2.9806;2.489,-.6368,-3.5252;1.9934,2.2031,1.6783;1.3911,3.0623,1.347;1.2992,1.5142,2.1861;2.7229,2.5606,2.4188;4.072,1.4675,.4812;4.0038,.214,-1.5548;4.644,1.9389,1.2871;4.5199,-.3013,-2.3713;-.446,3.4416,-.7347;-1.4965,4.383,-.7034;-2.7941,4.0227,-.395;-4.3925,2.1834,.2265;-4.6247,.8494,.4963;-3.5631,-.0827,.4842;-5.6374,.5074,.72;-3.7598,-1.14,.6804;-5.2243,2.8929,.2419;-3.5954,4.765,-.3867;-1.2758,5.4275,-.9392;.5612,3.7721,-1.003;-.2389,-1.2462,1.7045;-1.1481,-1.4708,2.7429;1.1212,-1.5323,1.8941;-.7017,-1.9861,3.9588;-2.2046,-1.229,2.6103;1.5592,-2.0522,3.1093;1.842,-1.3277,1.0974;.6488,-2.2802,4.1417;-1.414,-2.1541,4.7693;2.6196,-2.269,3.2527;.9954,-2.6811,5.0966;-1.0046,-1.9719,-1.005;-.6655,-3.2802,-.6517;-1.5296,-1.7084,-2.2774;-.8478,-4.3177,-1.5675;-.2565,-3.4947,.338;-1.7145,-2.7461,-3.1842;-1.7865,-.6827,-2.5572;-1.3704,-4.0527,-2.8308;-.5791,-5.3386,-1.288;-2.1248,-2.5354,-4.1739;-1.511,-4.8664,-3.5456; 0.1442461 0.1167557 0.0997530 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= 1574 1563 1564 1574 1574 MxSgAt= 60 MxSgA2= 60. 1 open 1 0 1 -1563.35978201442 -1563.35994287455 -0.000160860132 -1563.58896145290 -0.229018578356 -1563.68353756944 -0.094576116538 -1563.80905609238 -0.125518522940 -1563.81482752199 -0.005771429611 -1563.81518804142 -0.000360519431 -1563.81533677480 -0.000148733374 -1563.81540940999 -0.000072635188 -1563.81543981907 -0.000030409088 -1563.81544937571 -0.000009556640 -1563.81545358408 -0.000004208362 -1563.81545568296 -0.000002098888 -1563.81545652786 -0.000000844898 -1563.81545673585 -0.000000207984 -1563.81545683502 -0.000000099169 -1563.81545687059 -0.000000035579 -1563.81545688269 -0.000000012098 -1563.81545688656 -0.000000003865 -1563.81545688769 -0.000000001135 -1563.81545688790 -0.000000000212 -1563.81545688805 -0.000000000144 -1563.81545689 22 0.7870 1.556013338943e+03 -1.043369946821e+04 3.920354637525e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1567677714 LenY= 1565100084 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. 0.7870 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 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 P C C C C C C B C C C H H H C H H H C H H H C C H H C C C C C C H H H H H H C C C C H C H C H H H C C C C H C H C H H H 31 13 13 13 13 13 13 11 13 13 13 1 1 1 13 1 1 1 13 1 1 1 13 13 1 1 13 13 13 13 13 13 1 1 1 1 1 1 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 -0.05606 0.00964 -0.00646 -0.01311 -0.03255 0.01647 -0.02087 0.01512 0.00137 0.01745 -0.00069 0.00054 0.00014 0.00014 0.00521 0.00077 0.00016 0.00108 0.00161 0.00058 0.00024 0.00057 -0.00028 -0.00130 0.00044 0.00041 0.01722 -0.01803 0.01514 0.00427 -0.00404 0.00308 0.00052 -0.00061 -0.00066 -0.00348 0.00142 -0.00363 0.02376 0.00100 -0.00022 0.00014 -0.00007 -0.00066 -0.00011 0.00086 0.00015 0.00009 -0.00018 0.02577 0.00106 0.00049 0.00106 0.00009 -0.00014 -0.00004 0.00032 0.00007 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-0.06529 0.12638 0.10699 0.09570 -0.02557 -33.86473 3.61524 -2.42387 -4.91688 -12.20573 6.17455 -7.82650 7.23412 0.51387 6.54179 -0.25718 0.80960 0.21455 0.21585 1.95212 1.15044 0.23182 1.60725 0.60391 0.86405 0.35299 0.85575 -0.10336 -0.48905 0.64926 0.60879 6.45708 -6.76174 5.67921 1.59993 -1.51578 1.15347 0.78191 -0.90484 -0.97780 -5.18550 2.11158 -5.41752 8.90908 0.37602 -0.08098 0.05179 -0.09698 -0.24901 -0.16198 0.32352 0.22652 0.13914 -0.27285 9.66393 0.39806 0.18537 0.39857 0.14027 -0.05256 -0.06103 0.11814 0.10001 0.08947 -0.02391 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 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 -0.047131 -0.047940 0.021672 0.025404 0.047720 -0.004447 0.006781 -0.157618 -0.008817 -0.001363 0.000978 0.000953 0.000933 0.000877 0.007331 -0.001644 -0.001675 -0.000210 0.001291 -0.001300 -0.001174 0.000116 0.010263 0.009268 0.001885 0.001769 -0.120607 0.055956 -0.120188 -0.018395 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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) GINC-NODO02 CECILIA 2025-07-01T00:00:00.000 0 coments 0 2 Version=ES64L-G16RevC.02 State=2-A HF=-1563.8154569 S2=0.786995 S2-1=0. 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