Gaussian 16 28-Jan-2026 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 85 85 (5D, 7F) def2SVP UwB97XD def2SVP SP #p wB97xD/Def2SVP scrf=(cpcm,solvent=acetonitrile,read) SCF=(XQC)nosymm 728.6718000000003 0 2 AuxInfo=1/0/N:2;3;4;6;7;8;11;13;14;15;18;19;20;22;23;24;27;28;29;30;32;33;34;36;37;38;41;43;44;45;54;58;59;63;67;71;72;76;80;84;1;55;56;57;85;5;9;10;12;16;17;21;25;26;31;35;39;40;42;46;47;48;49;50;51;52;53;60;61;62;64;65;66;68;69;70;73;74;75;77;78;79;81;82;83/rA:85nIrC0C0C0H0C0C0C0H0H0C0H0C0C0C0H0H0C0C0C0H0C0C0C0H0H0C0C0C0C0H0C0C0C0H0C0C0C0H0H0C0H0C0C0C0H0H0H0H0H0H0H0H0C0N0N0N0C0C0H0H0H0C0H0H0H0C0H0H0H0C0C0H0H0H0C0H0H0H0C0H0H0H0C0N0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.999,.0183,-.0214;3.0954,-1.5743,1.5929;3.1185,-1.8627,-.8048;4.1638,-2.4692,1.714;2.6818,-1.1195,2.4987;4.1875,-2.7575,-.681;2.4796,-1.4685,-2.0795;4.7115,-3.0633,.5762;4.5707,-2.7031,2.7018;4.6225,-3.2254,-1.5687;2.8548,-1.9291,-3.3467;5.5459,-3.7634,.666;.7486,-.1228,-3.0928;2.1808,-1.4893,-4.4872;1.1255,-.5855,-4.3581;-.0826,.585,-3.0141;2.4792,-1.853,-5.4737;-.3358,-2.6951,.2321;-1.7775,-.8637,.0207;-1.386,-3.5716,.4164;.6981,-3.044,.2352;-2.8755,-1.7215,.231;-1.9006,.5453,-.2902;-2.7127,-3.0817,.4382;-1.1578,-4.6267,.5543;-3.8767,-1.2915,.2254;-3.1292,1.2178,-.4649;-.76,2.5049,-.8236;-3.1747,2.5574,-.8197;-1.9356,3.2126,-1.0077;.2104,2.9895,-.9607;-.0369,.1028,2.9473;1.3259,1.8744,2.2599;-.2367,.662,4.1982;-.4937,-.8511,2.672;1.1623,2.4976,3.5155;2.1764,2.3886,1.1965;.3791,1.8941,4.4793;-.8613,.1533,4.9321;1.6543,3.4457,3.7296;2.9102,3.5873,1.2941;.2467,2.3701,5.4525;3.1397,1.9739,-.9043;3.7631,3.9624,.2761;3.8952,3.1283,-.847;3.1872,1.2999,-1.7609;4.3309,4.8914,.3495;3.6795,-2.6394,-3.4548;2.8078,4.2162,2.1775;-1.8728,4.2621,-1.2877;-4.0572,.6639,-.325;.5916,-.2386,-5.2474;4.5667,3.3765,-1.6687;2.5462,-1.2529,.3432;-.5017,-1.3726,.0652;-.7267,1.219,-.4668;.709,.6889,2.0034;-3.9318,-3.9809,.671;-3.5297,-5.4466,.878;-3.0097,-5.8562,-.0013;-2.8771,-5.5715,1.7555;-4.4307,-6.0557,1.0444;-4.6813,-3.4966,1.9262;-5.0426,-2.4636,1.8143;-5.5558,-4.1382,2.1164;-4.0291,-3.5352,2.8123;-4.8627,-3.8966,-.5529;-5.2286,-2.8726,-.7197;-4.342,-4.2251,-1.4656;-5.7401,-4.5457,-.4068;-4.5247,3.2622,-.9998;-4.354,4.7368,-1.3861;-3.8076,5.3008,-.615;-3.8197,4.8502,-2.3416;-5.3434,5.2042,-1.5015;-5.3188,2.5537,-2.1129;-4.7676,2.5796,-3.0656;-5.5214,1.5011,-1.8655;-6.2878,3.0544,-2.2645;-5.3102,3.191,.3229;-5.5102,2.1524,.6253;-4.754,3.6815,1.1365;-6.2802,3.701,.2153;1.4115,-.5443,-1.9311;2.2823,1.6159,.0703; /NFS_R1/Quicomp/gaussian/g16_C02/g16 Output=B_solv-mal_b.log chk=B_solv-mal_b.chk Mem=12000MB NProc=24 #p wB97xD/Def2SVP scrf=(cpcm,solvent=acetonitrile,read) SCF=(XQC) nosy 1/38=1,40=2,172=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=2103,72=2,74=-58/1,2,3 4//1 5/5=2,8=3,13=1,38=5,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coordenadas PC 0 2 con su multiplicidad 0 2 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 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 193 12 12 12 1 12 12 12 1 1 12 1 12 12 12 1 1 12 12 12 1 12 12 12 1 1 12 12 12 12 1 12 12 12 1 12 12 12 1 1 12 1 12 12 12 1 1 1 1 1 1 1 1 12 14 14 14 12 12 1 1 1 12 1 1 1 12 1 1 1 12 12 1 1 1 12 1 1 1 12 1 1 1 12 14 192.9633000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 14.0030740 14.0030740 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 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 3 0 0 0 1 0 0 0 1 1 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1 1 0 0 0 0 1 0 0 0 1 0 0 0 1 1 0 1 0 0 0 1 1 1 1 1 1 1 1 0 2 2 2 0 0 1 1 1 0 1 1 1 0 1 1 1 0 0 1 1 1 0 1 1 1 0 1 1 1 0 2 -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 -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 /NFS_R1/Quicomp/gaussian/g16_C02/l101.exe) 0.10000e-02 0.10000e-05 F 85 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. Grimme-D2 -0.1015655261 C-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 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 0 728.6718000000003 AuxInfo=1/0/N:2;3;4;6;7;8;11;13;14;15;18;19;20;22;23;24;27;28;29;30;32;33;34;36;37;38;41;43;44;45;54;58;59;63;67;71;72;76;80;84;1;55;56;57;85;5;9;10;12;16;17;21;25;26;31;35;39;40;42;46;47;48;49;50;51;52;53;60;61;62;64;65;66;68;69;70;73;74;75;77;78;79;81;82;83/rA:85nIrC0C0C0H0C0C0C0H0H0C0H0C0C0C0H0H0C0C0C0H0C0C0C0H0H0C0C0C0C0H0C0C0C0H0C0C0C0H0H0C0H0C0C0C0H0H0H0H0H0H0H0H0C0N0N0N0C0C0H0H0H0C0H0H0H0C0H0H0H0C0C0H0H0H0C0H0H0H0C0H0H0H0C0N0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9991,.0183,-.0214;3.0954,-1.5743,1.5929;3.1184,-1.8627,-.8048;4.1638,-2.4692,1.714;2.6818,-1.1195,2.4987;4.1875,-2.7575,-.681;2.4796,-1.4685,-2.0795;4.7115,-3.0633,.5762;4.5707,-2.7031,2.7018;4.6225,-3.2254,-1.5687;2.8548,-1.9291,-3.3467;5.5459,-3.7634,.6659;.7486,-.1228,-3.0928;2.1808,-1.4894,-4.4872;1.1255,-.5855,-4.3581;-.0826,.585,-3.0141;2.4792,-1.853,-5.4737;-.3358,-2.695,.2321;-1.7775,-.8637,.0207;-1.386,-3.5716,.4164;.6981,-3.044,.2352;-2.8755,-1.7215,.231;-1.9006,.5453,-.2902;-2.7127,-3.0817,.4382;-1.1578,-4.6267,.5543;-3.8767,-1.2915,.2254;-3.1292,1.2178,-.465;-.76,2.5049,-.8236;-3.1747,2.5575,-.8197;-1.9356,3.2126,-1.0077;.2104,2.9895,-.9607;-.0369,.1028,2.9473;1.3259,1.8744,2.2599;-.2367,.662,4.1982;-.4937,-.8511,2.672;1.1623,2.4976,3.5155;2.1764,2.3886,1.1965;.3791,1.8941,4.4793;-.8613,.1533,4.9321;1.6543,3.4457,3.7296;2.9102,3.5873,1.2941;.2468,2.3701,5.4525;3.1397,1.9738,-.9043;3.7631,3.9624,.2761;3.8952,3.1283,-.847;3.1872,1.2999,-1.7609;4.3309,4.8914,.3495;3.6795,-2.6394,-3.4548;2.8078,4.2162,2.1775;-1.8728,4.2621,-1.2878;-4.0573,.6639,-.325;.5916,-.2386,-5.2474;4.5667,3.3765,-1.6687;2.5462,-1.2529,.3432;-.5017,-1.3726,.0652;-.7267,1.219,-.4668;.709,.6889,2.0034;-3.9318,-3.9809,.671;-3.5297,-5.4466,.878;-3.0097,-5.8562,-.0013;-2.8771,-5.5715,1.7555;-4.4307,-6.0557,1.0444;-4.6813,-3.4966,1.9262;-5.0425,-2.4636,1.8143;-5.5558,-4.1382,2.1164;-4.0291,-3.5352,2.8123;-4.8627,-3.8966,-.5529;-5.2285,-2.8726,-.7197;-4.342,-4.2251,-1.4656;-5.7401,-4.5457,-.4068;-4.5247,3.2622,-.9998;-4.354,4.7368,-1.3861;-3.8076,5.3008,-.615;-3.8197,4.8502,-2.3416;-5.3434,5.2042,-1.5015;-5.3188,2.5537,-2.1129;-4.7676,2.5796,-3.0656;-5.5214,1.5011,-1.8655;-6.2878,3.0544,-2.2644;-5.3102,3.191,.3228;-5.5102,2.1524,.6253;-4.754,3.6815,1.1366;-6.2802,3.701,.2153;1.4115,-.5443,-1.9311;2.2823,1.616,.0703; 0.0818241 0.0659070 0.0536003 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 77. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 876 874 876 876 876 MxSgAt= 85 MxSgA2= 85. 1 open 1 1 1 -1868.23036168359 -1868.81893879805 -0.588577114469 -1869.93261635578 -1.113677557721 -1870.01209863621 -0.079482280435 -1870.06724457097 -0.055145934759 -1870.07058983851 -0.003345267537 -1870.07185890425 -0.001269065744 -1870.07224397595 -0.000385071698 -1870.07242164870 -0.000177672756 -1870.07254387099 -0.000122222290 -1870.07264256083 -0.000098689832 -1870.07237172381 0.000270837017 -1870.07217245757 0.000199266236 -1870.07216939148 0.000003066093 -1870.07217469623 -0.000005304752 -1870.07218140774 -0.000006711511 -1870.07218306542 -0.000001657681 -1870.07218384565 -0.000000780222 -1870.07218410314 -0.000000257491 -1870.07218416018 -0.000000057041 -1870.07218417597 -0.000000015797 -1870.07218417815 -0.000000002180 -1870.07218417914 -0.000000000990 -1870.07218417926 -0.000000000116 -1870.07218417941 -0.000000000148 -1870.07218417950 -0.000000000094 -1870.07218418 26 0.7677 1.780761079350e+03 -1.621303096801e+04 6.608288251375e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571223673 LenY= 1570418167 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 0.7677 -0.0116 -0.118 -0.042 -0.039 0.5482 -0.1128 0.8287 0.0070 0.071 0.025 0.024 0.7124 -0.4562 -0.5333 -0.2116 -0.3139 0.9256 0.6238 0.6857 0.3751 0.7524 -0.6567 -0.0507 -0.0017 -1.0E-4 0.0017 -0.226 -0.008 0.234 -0.081 -0.003 0.084 -0.075 -0.003 0.078 2 C 13 -0.1005 -0.5006 0.8598 0.7998 0.4734 0.3691 -0.5918 0.7248 0.3528 -0.001 -1.0E-4 0.0011 -0.14 -0.013 0.154 -0.05 -0.005 0.055 -0.047 -0.004 0.051 3 C 13 -0.1231 0.031 0.9919 0.714 0.6969 0.0668 -0.6892 0.7165 -0.1079 -6.0E-4 -1.0E-4 7.0E-4 -0.077 -0.019 0.097 -0.028 -0.007 0.035 -0.026 -0.006 0.032 4 C 13 -0.3106 0.0828 0.9469 0.7276 0.6618 0.1808 -0.6117 0.7451 -0.2658 -0.0013 -7.0E-4 0.002 -0.709 -0.352 1.061 -0.253 -0.125 0.379 -0.237 -0.117 0.354 5 H 1 0.2069 -0.1415 0.9681 0.6926 0.7201 -0.0428 0.691 -0.6793 -0.247 -6.0E-4 -1.0E-4 7.0E-4 -0.076 -0.014 0.09 -0.027 -0.005 0.032 -0.026 -0.005 0.03 6 C 13 -0.1223 0.7616 -0.6364 0.6335 0.5536 0.5407 0.7641 -0.337 -0.5501 -0.0011 -2.0E-4 0.0013 -0.142 -0.032 0.174 -0.051 -0.011 0.062 -0.047 -0.011 0.058 7 C 13 0.653 0.7336 0.1882 -0.0858 -0.1752 0.9808 0.7525 -0.6566 -0.0515 -5.0E-4 -3.0E-4 8.0E-4 -0.065 -0.038 0.103 -0.023 -0.014 0.037 -0.022 -0.013 0.034 8 C 13 -0.2322 0.115 0.9658 0.6549 0.7527 0.0679 0.7191 -0.6483 0.2501 -4.0E-4 -3.0E-4 7.0E-4 -0.228 -0.149 0.377 -0.082 -0.053 0.135 -0.076 -0.05 0.126 9 H 1 0.2287 -0.2706 0.9351 0.6596 0.7496 0.0556 0.716 -0.6041 -0.3499 -4.0E-4 -2.0E-4 6.0E-4 -0.195 -0.103 0.297 -0.069 -0.037 0.106 -0.065 -0.034 0.099 10 H 1 0.5392 -0.4229 0.7283 0.5385 0.838 0.088 -0.6475 0.3448 0.6796 -6.0E-4 -1.0E-4 7.0E-4 -0.082 -0.014 0.096 -0.029 -0.005 0.034 -0.027 -0.005 0.032 11 C 13 -0.0419 -0.0959 0.9945 0.6431 0.7592 0.1004 0.7646 -0.6438 -0.0299 -3.0E-4 -2.0E-4 5.0E-4 -0.143 -0.099 0.242 -0.051 -0.035 0.087 -0.048 -0.033 0.081 12 H 1 -0.3242 0.7954 -0.512 0.8005 0.5191 0.2996 -0.5041 0.3127 0.805 -0.0017 -3.0E-4 0.002 -0.234 -0.035 0.269 -0.084 -0.012 0.096 -0.078 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0.4501 0.1399 -2.1118 12.2383 -10.1265 20.3235 0.4501 0.1399 -29.4003 85.2710 105.5687 38.9830 56.9460 -14.9137 37.5713 50.8245 34.2488 35.1137 -14608.7954 -10673.8517 -5872.7858 181.9927 -47.6534 410.4223 28.2791 -4.1975 173.2572 -3790.6870 -3585.0464 -2816.3068 -81.3613 42.0014 28.5618 GINC-BERON212 GRUFOR 2026-01-28T00:00:00.000 0 coordenadas PC 0 2 con su multiplicidad 0 2 0 2 Version=ES64L-G16RevC.02 HF=-1870.0721842 S2=0.767741 S2-1=0. S2A=0.750248 RMSD=7.118e-09 Dipole=-2.653988,2.4563688,2.1120687 Quadrupole=-1.5700563,9.0988408,-7.5287844,15.1100528,0.3346247,0.1040032 PG=C01 [X(C40H40Ir1N4)] 0 0.999052 0.01827 -0.021369 0 3.095368 -1.574284 1.592917 0 3.118446 -1.862745 -0.804819 0 4.163775 -2.469234 1.713962 0 2.681823 -1.11948 2.498666 0 4.187515 -2.757485 -0.681005 0 2.479598 -1.468496 -2.079486 0 4.711493 -3.063332 0.576231 0 4.570727 -2.703112 2.701833 0 4.622476 -3.225364 -1.568741 0 2.854843 -1.929146 -3.346685 0 5.545893 -3.763402 0.665945 0 0.74855 -0.12281 -3.092827 0 2.180845 -1.489351 -4.487229 0 1.12548 -0.585491 -4.358068 0 -0.082593 0.585002 -3.014116 0 2.479216 -1.853014 -5.473679 0 -0.335839 -2.695048 0.232094 0 -1.777459 -0.863714 0.020726 0 -1.385952 -3.571585 0.416445 0 0.698096 -3.044029 0.235235 0 -2.875455 -1.721512 0.231043 0 -1.90057 0.545285 -0.29019 0 -2.712669 -3.081745 0.438229 0 -1.157798 -4.62667 0.554282 0 -3.876651 -1.29154 0.225373 0 -3.129185 1.217796 -0.464953 0 -0.759978 2.504937 -0.823637 0 -3.174684 2.557452 -0.819746 0 -1.935571 3.212588 -1.007686 0 0.210449 2.989547 -0.960748 0 -0.036914 0.102836 2.947332 0 1.325866 1.874376 2.259917 0 -0.236684 0.661995 4.198159 0 -0.493718 -0.8511 2.671992 0 1.162292 2.4976 3.515474 0 2.176421 2.388621 1.196489 0 0.379088 1.894105 4.479272 0 -0.861339 0.153272 4.932103 0 1.654319 3.445675 3.7296 0 2.910209 3.587272 1.294114 0 0.246753 2.370111 5.452534 0 3.139688 1.973845 -0.904274 0 3.763099 3.962424 0.276051 0 3.895217 3.128295 -0.847048 0 3.1872 1.299873 -1.760867 0 4.330907 4.891358 0.349514 0 3.679498 -2.639382 -3.45479 0 2.807813 4.216239 2.17747 0 -1.872842 4.262138 -1.287751 0 -4.057252 0.663931 -0.324967 0 0.591612 -0.238612 -5.247375 0 4.566747 3.376521 -1.668727 0 2.546243 -1.252885 0.343159 0 -0.501657 -1.37263 0.065158 0 -0.726732 1.219003 -0.466786 0 0.709029 0.688906 2.00344 0 -3.93181 -3.980947 0.671034 0 -3.529677 -5.44657 0.878031 0 -3.009704 -5.856205 -0.001254 0 -2.877144 -5.571455 1.755508 0 -4.430699 -6.055676 1.044437 0 -4.68126 -3.496608 1.926177 0 -5.042547 -2.463567 1.814262 0 -5.555793 -4.138227 2.116362 0 -4.029077 -3.535243 2.812287 0 -4.862692 -3.896592 -0.552927 0 -5.228548 -2.872592 -0.719674 0 -4.342006 -4.225076 -1.465577 0 -5.740087 -4.545747 -0.406766 0 -4.524683 3.262166 -0.999791 0 -4.354016 4.736795 -1.386126 0 -3.807628 5.300849 -0.614964 0 -3.819707 4.850179 -2.341635 0 -5.343381 5.204154 -1.501504 0 -5.318797 2.553678 -2.112931 0 -4.767616 2.579589 -3.065584 0 -5.521378 1.501095 -1.86553 0 -6.287841 3.05436 -2.264445 0 -5.310162 3.19099 0.322845 0 -5.510167 2.152445 0.625337 0 -4.754002 3.681509 1.136551 0 -6.280219 3.700984 0.215337 0 1.411453 -0.544265 -1.931115 0 2.282302 1.615953 0.070269 Gaussian 16 28-Jan-2026 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 UwB97XD def2SVP SP #p wB97xD/Def2SVP scrf=(cpcm,solvent=acetonitrile,read) guess=read geom=check SCF=(XQC) nosymm 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 728.6718000000003 AuxInfo=1/0/N:2;3;4;6;7;8;11;13;14;15;18;19;20;22;23;24;27;28;29;30;32;33;34;36;37;38;41;43;44;45;54;58;59;63;67;71;72;76;80;84;1;55;56;57;85;5;9;10;12;16;17;21;25;26;31;35;39;40;42;46;47;48;49;50;51;52;53;60;61;62;64;65;66;68;69;70;73;74;75;77;78;79;81;82;83/rA:85nIrC0C0C0H0C0C0C0H0H0C0H0C0C0C0H0H0C0C0C0H0C0C0C0H0H0C0C0C0C0H0C0C0C0H0C0C0C0H0H0C0H0C0C0C0H0H0H0H0H0H0H0H0C0N0N0N0C0C0H0H0H0C0H0H0H0C0H0H0H0C0C0H0H0H0C0H0H0H0C0H0H0H0C0N0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9991,.0183,-.0214;3.0954,-1.5743,1.5929;3.1184,-1.8627,-.8048;4.1638,-2.4692,1.714;2.6818,-1.1195,2.4987;4.1875,-2.7575,-.681;2.4796,-1.4685,-2.0795;4.7115,-3.0633,.5762;4.5707,-2.7031,2.7018;4.6225,-3.2254,-1.5687;2.8548,-1.9291,-3.3467;5.5459,-3.7634,.6659;.7486,-.1228,-3.0928;2.1808,-1.4894,-4.4872;1.1255,-.5855,-4.3581;-.0826,.585,-3.0141;2.4792,-1.853,-5.4737;-.3358,-2.695,.2321;-1.7775,-.8637,.0207;-1.386,-3.5716,.4164;.6981,-3.044,.2352;-2.8755,-1.7215,.231;-1.9006,.5453,-.2902;-2.7127,-3.0817,.4382;-1.1578,-4.6267,.5543;-3.8767,-1.2915,.2254;-3.1292,1.2178,-.465;-.76,2.5049,-.8236;-3.1747,2.5575,-.8197;-1.9356,3.2126,-1.0077;.2104,2.9895,-.9607;-.0369,.1028,2.9473;1.3259,1.8744,2.2599;-.2367,.662,4.1982;-.4937,-.8511,2.672;1.1623,2.4976,3.5155;2.1764,2.3886,1.1965;.3791,1.8941,4.4793;-.8613,.1533,4.9321;1.6543,3.4457,3.7296;2.9102,3.5873,1.2941;.2468,2.3701,5.4525;3.1397,1.9738,-.9043;3.7631,3.9624,.2761;3.8952,3.1283,-.847;3.1872,1.2999,-1.7609;4.3309,4.8914,.3495;3.6795,-2.6394,-3.4548;2.8078,4.2162,2.1775;-1.8728,4.2621,-1.2878;-4.0573,.6639,-.325;.5916,-.2386,-5.2474;4.5667,3.3765,-1.6687;2.5462,-1.2529,.3432;-.5017,-1.3726,.0652;-.7267,1.219,-.4668;.709,.6889,2.0034;-3.9318,-3.9809,.671;-3.5297,-5.4466,.878;-3.0097,-5.8562,-.0013;-2.8771,-5.5715,1.7555;-4.4307,-6.0557,1.0444;-4.6813,-3.4966,1.9262;-5.0425,-2.4636,1.8143;-5.5558,-4.1382,2.1164;-4.0291,-3.5352,2.8123;-4.8627,-3.8966,-.5529;-5.2285,-2.8726,-.7197;-4.342,-4.2251,-1.4656;-5.7401,-4.5457,-.4068;-4.5247,3.2622,-.9998;-4.354,4.7368,-1.3861;-3.8076,5.3008,-.615;-3.8197,4.8502,-2.3416;-5.3434,5.2042,-1.5015;-5.3188,2.5537,-2.1129;-4.7676,2.5796,-3.0656;-5.5214,1.5011,-1.8655;-6.2878,3.0544,-2.2644;-5.3102,3.191,.3228;-5.5102,2.1524,.6253;-4.754,3.6815,1.1366;-6.2802,3.701,.2153;1.4115,-.5443,-1.9311;2.2823,1.616,.0703; chk=B_solv-mal_b.chk Mem=12000MB NProc=24 #p wB97xD/Def2SVP scrf=(cpcm,solvent=acetonitrile,read) guess=read geo 1/29=2,38=1,40=2,172=1/1 2/12=2,15=1,40=1/2 3/5=43,7=101,11=2,14=-4,25=1,30=1,70=2103,72=2,74=-58,116=-2/1,2,3 4/5=1/1 5/5=2,8=3,13=1,38=6,53=2/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 coordenadas PC la multiplicidad 1 3 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 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 193 12 12 12 1 12 12 12 1 1 12 1 12 12 12 1 1 12 12 12 1 12 12 12 1 1 12 12 12 12 1 12 12 12 1 12 12 12 1 1 12 1 12 12 12 1 1 1 1 1 1 1 1 12 14 14 14 12 12 1 1 1 12 1 1 1 12 1 1 1 12 12 1 1 1 12 1 1 1 12 1 1 1 12 14 192.9633000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 14.0030740 14.0030740 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 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 3 0 0 0 1 0 0 0 1 1 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1 1 0 0 0 0 1 0 0 0 1 0 0 0 1 1 0 1 0 0 0 1 1 1 1 1 1 1 1 0 2 2 2 0 0 1 1 1 0 1 1 1 0 1 1 1 0 0 1 1 1 0 1 1 1 0 1 1 1 0 2 1150.3800000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 4.5500000 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/l101.exe) def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 85 85 85 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 Grimme-D2 -0.1015655261 C-PCM UFF Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.0818241 0.0659070 0.0536003 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. Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 77. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 876 874 876 876 876 MxSgAt= 85 MxSgA2= 85. 1 open 1 1 1 -1869.81394974061 -1869.79638327155 0.017566469068 -1869.84378666330 -0.047403391754 -1869.84628006438 -0.002493401074 -1869.84678745360 -0.000507389222 -1869.84707837190 -0.000290918302 -1869.84720920742 -0.000130835518 -1869.84731210173 -0.000102894314 -1869.84740846114 -0.000096359405 -1869.84750051394 -0.000092052800 -1869.84750310631 -0.000002592378 -1869.84773068503 -0.000227578712 -1869.84767397321 0.000056711812 -1869.84768230286 -0.000008329649 -1869.84773786038 -0.000055557519 -1869.84778975186 -0.000051891476 -1869.84736773901 0.000422012844 -1869.84737134323 -0.000003604217 -1869.84737889323 -0.000007549995 -1869.84748477950 -0.000105886276 -1869.84755835213 -0.000073572625 -1869.84756170131 -0.000003349183 -1869.84756267593 -0.000000974619 -1869.84756301169 -0.000000335764 -1869.84756327497 -0.000000263277 -1869.84756349173 -0.000000216764 -1869.84756359898 -0.000000107245 -1869.84756370521 -0.000000106234 -1869.84756377353 -0.000000068320 -1869.84756381254 -0.000000039005 -1869.84756383998 -0.000000027441 -1869.84756385366 -0.000000013685 -1869.84756385 33 2.0181 1.780507263380e+03 -1.617753264378e+04 6.573268363440e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1572864000 LenX= 1571223673 LenY= 1570418167 Requested convergence on RMS density matrix=1.00D-08 within 32 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. 2.0181 -1869.84756385906 -1869.84756387007 -1869.84756387039 -1869.84756387059 -0.000000011010 -0.000000000321 -0.000000000201 -1869.84756387 2.0181 -0.1195 -1.211 -0.432 -0.404 0.6505 -0.5940 -0.4732 0.0892 0.904 0.323 0.302 0.2233 0.7452 -0.6283 0.5344 0.7976 -0.2798 -0.4159 0.5363 0.7345 0.7359 -0.2762 0.6183 -0.0057 -0.0013 0.007 -0.769 -0.169 0.938 -0.274 -0.06 0.335 -0.257 -0.056 0.313 2 C 13 0.2623 -0.165 0.9508 0.738 -0.6005 -0.3078 0.6217 0.7824 -0.0358 -0.0577 -0.0521 0.1098 -7.742 -6.99 14.732 -2.762 -2.494 5.257 -2.582 -2.332 4.914 3 C 13 -0.4806 0.4963 0.723 0.5791 -0.4394 0.6867 0.6585 0.7487 -0.0762 -0.0303 -0.0272 0.0575 -4.07 -3.653 7.723 -1.452 -1.303 2.756 -1.357 -1.218 2.576 4 C 13 0.7269 0.6669 -0.1641 -0.5148 0.6872 0.5126 0.4546 -0.2881 0.8428 -0.0045 -0.0015 0.006 -2.395 -0.78 3.175 -0.855 -0.278 1.133 -0.799 -0.26 1.059 5 H 1 0.6163 0.7846 -0.0674 0.0665 0.0334 0.9972 0.7847 -0.619 -0.0316 -0.0163 0.0041 0.0121 -2.184 0.554 1.63 -0.779 0.198 0.582 -0.728 0.185 0.544 6 C 13 0.4883 -0.3684 0.7911 -0.5354 0.5894 0.605 0.6891 0.719 -0.0906 -0.0619 -0.0566 0.1185 -8.31 -7.592 15.902 -2.965 -2.709 5.674 -2.772 -2.532 5.304 7 C 13 0.0461 0.0831 0.9955 0.7642 -0.6447 0.0184 0.6433 0.7599 -0.0932 -0.0382 -0.0328 0.071 -5.133 -4.397 9.529 -1.831 -1.569 3.4 -1.712 -1.467 3.179 8 C 13 0.6838 -0.6347 -0.3601 0.6537 0.7521 -0.0841 0.3242 -0.1778 0.9291 -0.0043 -0.0022 0.0065 -2.292 -1.16 3.452 -0.818 -0.414 1.232 -0.765 -0.387 1.152 9 H 1 0.6331 0.7628 -0.1317 0.2326 -0.0251 0.9722 0.7383 -0.6462 -0.1934 -0.003 -0.0017 0.0048 -1.626 -0.916 2.542 -0.58 -0.327 0.907 -0.542 -0.306 0.848 10 H 1 0.6584 0.7459 -0.1001 0.6747 -0.5261 0.5177 -0.3335 0.4084 0.8497 -0.0227 0.0073 0.0154 -3.042 0.98 2.062 -1.085 0.35 0.736 -1.015 0.327 0.688 11 C 13 0.0866 0.0362 0.9956 0.6449 0.7597 -0.0837 0.7594 -0.6493 -0.0425 -0.006 -0.0019 0.008 -3.225 -1.022 4.248 -1.151 -0.365 1.516 -1.076 -0.341 1.417 12 H 1 -0.5555 0.8296 0.0566 0.6924 0.4992 -0.521 0.4604 0.2502 0.8517 -0.0036 -0.0011 0.0047 -0.484 -0.143 0.627 -0.173 -0.051 0.224 -0.161 -0.048 0.209 13 C 13 0.6978 -0.5217 0.4908 -0.3261 0.3786 0.8662 0.6378 0.7645 -0.094 -0.0431 -0.0371 0.0802 -5.777 -4.98 10.757 -2.061 -1.777 3.839 -1.927 -1.661 3.588 14 C 13 0.7432 -0.6451 -0.1773 0.1814 -0.0608 0.9815 0.644 0.7617 -0.0718 -0.0282 -0.0254 0.0536 -3.779 -3.413 7.191 -1.348 -1.218 2.566 -1.26 -1.138 2.399 15 C 13 0.5079 0.8594 0.0591 0.7778 -0.428 -0.4603 0.3703 -0.2798 0.8858 -0.0048 -9.0E-4 0.0057 -2.545 -0.495 3.04 -0.908 -0.177 1.085 -0.849 -0.165 1.014 16 H 1 0.6784 -0.5106 0.5282 0.6382 0.7658 -0.0793 -0.364 0.3909 0.8454 -0.0067 -0.0019 0.0086 -3.558 -1.035 4.593 -1.27 -0.369 1.639 -1.187 -0.345 1.532 17 H 1 0.281 -0.0779 0.9566 0.957 -0.0525 -0.2854 0.0724 0.9956 0.0598 -0.0224 0.0043 0.0181 -3.004 0.582 2.423 -1.072 0.208 0.864 -1.002 0.194 0.808 18 C 13 -0.1763 0.962 -0.2083 0.9843 0.1748 -0.0258 -0.0116 0.2096 0.9777 -0.0708 -0.068 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3.20085 3.25235 3.28290 3.32930 3.46385 3.49195 3.54859 3.56547 3.60022 3.65235 3.68059 3.70896 57.99201 359.78464 0.4030 3.8447 3.1417 4.9815 -209.5969 -212.8445 -231.3867 10.3178 -3.5006 4.8805 8.3458 5.0982 -13.4440 10.3178 -3.5006 4.8805 62.7279 72.0564 49.8400 77.2724 8.7473 -21.2467 89.5253 35.7274 38.5932 50.0759 -13421.8028 -10084.9533 -5075.8250 -68.4492 -18.0082 396.6104 29.8133 -151.7012 338.0525 -3228.2879 -3354.6276 -2651.4992 -126.7111 55.9102 -44.6448 GINC-BERON212 GRUFOR 2026-01-28T00:00:00.000 0 coordenadas PC la multiplicidad 1 3 1 3 Version=ES64L-G16RevC.02 HF=-1869.8475639 S2=2.018123 S2-1=0. 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