Gaussian 16 GINC-NODO02 AIMARA coments ES64L-G16RevC.02 25-Nov-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 38 38 (5D, 7F) def2SVP UwB97XD def2SVP FOpt #p scrf(smd,solvent=acetonitrile) opt freq wB97xD/def2SVP nosymm SCF=(XQC) 368.1118095999998 1 2 AuxInfo=1/0/N:14,17,12,5,16,6,3,4,11,2,20,21,22,23,13,7;30,34,24,26,28,27,29;1/E:(12,13,14);(1,2)(4,5)(6,7);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15-1,16-1;3.3,4.3,5.3,6-1,7-1;/rA:38nCoC3C3C3C3C3NHHHC3C3NC3HC3C3HHCFFFC3HC3OC3OCHHHCHHHH/rB:;s2;s3;s4;s5;s1s2s6;s3;s5;s6;s2;s11;s1s11;s12;s12;s13;s14s16;s16;s17;s4;s20;s20;s20;;s24;s24;s1s26;s24;s1s28;s26;s30;s30;s30;s28;s34;s34;s34;s14;/rC:1.828,-.0089,.0071;-.8747,-.7476,.005;-2.018,-1.5334,.0436;-1.8678,-2.9196,.034;-.5983,-3.4786,-.0192;.4981,-2.6224,-.0532;.3561,-1.2981,-.0388;-3.0083,-1.0792,.0865;-.4438,-4.557,-.029;1.5228,-2.9952,-.0906;-.8731,.7317,.0138;-2.019,1.5186,-.0254;.3558,1.2804,.0556;-1.8694,2.9012,-.0198;-3.0073,1.0626,-.0659;.4985,2.6072,.0684;-.5962,3.461,.0331;1.5236,2.9787,.1056;-.4419,4.5405,.0415;-3.1084,-3.7836,.0849;-3.8139,-3.539,1.1924;-2.819,-5.0827,.0691;-3.9068,-3.5334,-.9563;5.0496,-.0107,-.0013;6.1392,-.0112,-.005;4.3869,1.2215,.1096;3.1222,1.3604,.1341;4.3851,-1.2423,-.1072;3.1201,-1.3797,-.123;5.1744,2.4951,.205;6.2568,2.3197,.2147;4.9184,3.1383,-.6514;4.8815,3.0355,1.118;5.1702,-2.517,-.2075;4.8713,-3.0564,-1.1192;6.2528,-2.3432,-.2233;4.918,-3.1604,.6499;-2.7249,3.541,-.0811;/R:/0/N:30,34,14,17,12,5,16,6,24,3,26,28,4,11,2,20,1,21,22,23,13,7,27,29/E:(1,2)(11,12)(18,19,20)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.4 /usr/local/CompChem/Gaussian/g16/g16 Output=CoII_L_acac_opt1.log chk=CoII_L_acac_opt1.chk Mem=57428MB NProc=16 #p scrf(smd,solvent=acetonitrile) opt freq wB97xD/def2SVP nosymm SCF=( 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32201,71=1,72=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 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32205,71=1,72=2,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,53=2/2,8 7/30=1/1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=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 59 12 12 12 12 12 14 1 1 1 12 12 14 12 1 12 12 1 1 12 19 19 19 12 1 12 16 12 16 12 1 1 1 12 1 1 1 1 58.9331978 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 18.9984032 18.9984032 18.9984032 12.0000000 1.0078250 12.0000000 15.9949146 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 7 0 0 0 0 0 2 1 1 1 0 0 2 0 1 0 0 1 1 0 1 1 1 0 1 0 0 0 0 0 1 1 1 0 1 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 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 11 11 12 12 13 14 14 16 16 17 20 20 20 24 24 24 26 26 28 28 30 30 30 34 34 34 7 13 27 29 3 7 11 4 8 5 20 6 9 7 10 12 13 14 15 16 17 38 17 18 19 21 22 23 25 26 28 27 30 29 34 31 32 33 35 36 37 1.9572 1.9575 1.8884 1.8883 1.3879 1.349 1.4793 1.3944 1.0903 1.3881 1.5127 1.3916 1.0895 1.332 1.091 1.3906 1.3465 1.3907 1.0892 1.3345 1.3919 1.07 1.3888 1.091 1.0905 1.3358 1.331 1.3357 1.0896 1.4035 1.4034 1.2725 1.5004 1.2725 1.5004 1.0966 1.1012 1.1007 1.1007 1.0966 1.1012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 7 7 13 27 3 3 7 2 2 4 3 3 5 4 4 6 5 5 7 1 1 2 2 2 12 11 11 14 1 1 11 12 12 17 13 13 17 14 14 16 4 4 4 21 21 22 25 25 26 24 24 27 1 24 24 29 1 26 26 26 31 31 32 28 28 28 35 35 36 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 20 20 20 20 20 20 24 24 24 26 26 26 27 28 28 28 29 30 30 30 30 30 30 34 34 34 34 34 34 13 29 27 29 7 11 11 4 8 8 5 20 20 6 9 9 7 10 10 2 6 6 12 13 13 14 15 15 11 16 16 17 38 38 17 18 18 16 19 19 21 22 23 22 23 23 26 28 28 27 30 30 26 29 34 34 28 31 32 33 32 33 33 35 36 37 36 37 37 82.4623 91.9926 92.0744 93.5599 121.432 124.5348 114.0326 118.289 120.8946 120.8153 119.9464 118.6364 121.4171 118.2738 121.921 119.8043 121.8371 122.0445 116.1182 114.6199 125.099 120.22 124.3875 114.1199 121.4913 118.2843 120.7886 120.926 114.6618 125.0727 120.2007 119.8916 120.547 119.5428 121.7826 116.0677 122.1495 118.3467 121.857 119.7953 110.8848 112.2578 110.9153 107.6636 107.2318 107.6725 118.2181 118.2182 123.5638 124.5168 120.1649 115.318 126.9159 124.4998 120.1893 115.3106 126.9368 112.5061 108.9298 109.2588 109.2555 109.5023 107.247 109.2494 112.512 108.9357 109.4982 107.2426 109.2612 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A70 A71 A72 A73 7 13 7 13 1 1 1 1 27 29 27 29 29 27 29 27 -1 -1 -2 -2 185.5525 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 185.6343 182.1377 182.1627 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 13 13 29 29 7 7 27 27 13 29 7 27 7 7 11 11 3 3 11 11 3 3 7 7 2 2 8 8 3 3 20 20 3 3 3 5 5 5 4 4 9 9 5 5 10 10 2 2 13 13 2 2 12 12 11 11 15 15 1 1 11 11 12 12 38 38 13 13 18 18 25 25 28 28 25 25 26 26 24 30 24 24 24 27 27 27 24 34 24 24 24 29 29 29 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 28 28 28 28 28 28 28 28 7 7 7 7 13 13 13 13 27 27 29 29 3 3 3 3 7 7 7 7 11 11 11 11 4 4 4 4 5 5 5 5 20 20 20 20 20 20 6 6 6 6 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 26 26 26 26 28 28 28 28 27 27 30 30 30 30 30 30 29 29 34 34 34 34 34 34 2 6 2 6 11 16 11 16 26 26 28 28 4 8 4 8 1 6 1 6 12 13 12 13 5 20 5 20 6 9 6 9 21 22 23 21 22 23 7 10 7 10 1 2 1 2 14 15 14 15 1 16 1 16 17 38 17 38 17 18 17 18 16 19 16 19 14 19 14 19 27 30 27 30 29 34 29 34 1 1 31 32 33 31 32 33 1 1 35 36 37 35 36 37 -1.0547 -178.2026 -178.6644 4.1878 -1.0657 -178.1294 -178.701 4.2352 -177.2805 0.5568 -177.6184 0.2439 -0.0997 179.5329 -179.7973 -0.1648 -176.9369 0.3627 2.7904 -179.91 -4.3599 176.0353 175.9226 -3.6822 -0.2826 179.6084 -179.9154 -0.0244 0.3985 -179.9525 -179.4895 0.1596 -59.5515 179.9795 59.4777 120.3379 -0.1311 -120.6329 -0.1407 179.7022 -179.7974 0.0455 176.7595 -0.2397 -3.0922 179.9086 -179.6118 0.0006 -0.0348 179.5776 2.803 -179.9773 -176.8145 0.4052 -0.4205 178.0047 179.9677 -1.6072 176.5965 -3.2559 -0.3159 179.8317 0.5051 -179.8487 -177.9359 1.7103 -0.1392 -179.7929 179.7042 0.0505 -179.5699 0.6293 0.4053 -179.3955 -179.5657 0.6271 0.4591 -179.3481 -0.9078 178.9017 -2.169 119.1283 -124.0093 178.0126 -60.6902 56.1723 -0.7178 179.0979 -123.9166 -2.0842 119.2282 56.2591 178.0916 -60.596 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 38 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. Berny optimization. local minimum Step number 10 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00178 0.00723 0.00751 0.01016 0.01543 0.01627 0.01763 0.01801 0.02014 0.02029 0.02043 0.02182 0.02201 0.02207 0.02213 0.02217 0.02228 0.02249 0.02294 0.02337 0.02361 0.02389 0.02414 0.02474 0.02541 0.02600 0.02873 0.03188 0.03335 0.07110 0.07117 0.07628 0.07628 0.10686 0.11098 0.14369 0.15103 0.15639 0.15993 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16006 0.16016 0.16145 0.16485 0.16740 0.18826 0.19107 0.20679 0.22101 0.22487 0.22756 0.23563 0.23677 0.24676 0.24776 0.24965 0.24983 0.24990 0.24998 0.24999 0.25000 0.25007 0.25642 0.28366 0.32089 0.32329 0.32346 0.33550 0.33561 0.33606 0.33623 0.34061 0.34061 0.34196 0.34696 0.34732 0.34806 0.34853 0.34861 0.34909 0.35167 0.39336 0.41777 0.42851 0.43086 0.43505 0.43850 0.44254 0.44626 0.47116 0.47491 0.49122 0.50695 0.53133 0.56308 0.57403 0.58195 0.58631 0.59318 0.71369 0.75312 -2.42622108e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 3.69750 3.69545 3.57216 3.57311 2.62440 2.54952 2.79579 2.63393 2.06037 2.62419 2.85812 2.62852 2.05876 2.51821 2.06179 2.62702 2.54967 2.63334 2.05946 2.52272 2.62826 2.06253 2.62788 2.06215 2.06057 2.52465 2.51560 2.52465 2.05916 2.65269 2.65222 2.40373 2.83609 2.40408 2.83598 2.07235 2.08101 2.07995 2.07995 2.07236 2.08104 1.43992 1.60515 1.60892 1.63066 2.11667 2.17374 1.99277 2.06611 2.10794 2.10912 2.09382 2.07090 2.11846 2.06317 2.12824 2.09176 2.12714 2.13011 2.02593 1.99955 2.18305 2.09943 2.17508 1.98776 2.12033 2.07093 2.10738 2.10486 2.00316 2.18463 2.09450 2.08253 2.09478 2.10588 2.12470 2.02197 2.13652 2.07338 2.12104 2.08875 1.93618 1.95954 1.93615 1.87858 1.87103 1.87870 2.06346 2.06352 2.15621 2.17372 2.09659 2.01287 2.21614 2.17302 2.09708 2.01308 2.21641 1.96398 1.90110 1.90706 1.90659 1.91116 1.87166 1.90729 1.96393 1.90098 1.91109 1.87171 1.90654 3.23581 3.23959 3.18125 3.17505 -0.02338 -3.11334 -3.12737 0.06586 -0.01132 -3.10726 -3.10979 0.07746 -3.10635 0.00179 -3.08651 0.01542 -0.00294 3.13201 -3.13896 -0.00401 -3.08574 0.00692 0.05082 -3.13970 -0.07179 3.07613 3.07503 -0.06024 -0.00413 3.13648 -3.13908 0.00153 0.00711 -3.14114 -3.13346 0.00146 -1.03120 -3.13395 1.04637 2.10939 0.00665 -2.09622 -0.00327 3.13496 -3.13834 -0.00011 3.08346 -0.00374 -0.05495 3.14102 -3.13632 -0.00121 -0.00150 3.13360 0.04077 3.13927 -3.09472 0.00378 -0.00222 3.13769 -3.13734 0.00257 3.09145 -0.04870 -0.00228 3.14076 0.00364 3.14102 -3.13626 0.00112 -0.00144 -3.13890 3.13861 0.00116 -3.13191 0.01304 0.01040 -3.12783 -3.13270 0.01259 0.00817 -3.12972 -0.01330 3.12508 -0.03984 2.07704 -2.16667 3.10482 -1.06150 0.97798 -0.02164 3.11641 -2.16583 -0.03895 2.07776 0.97914 3.10602 -1.06046 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00006 -0.00000 -0.00002 -0.00005 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00002 0.00002 -0.00002 -0.00001 -0.00000 -0.00009 0.00009 -0.00000 -0.00005 0.00005 0.00001 -0.00003 0.00002 0.00002 0.00003 0.00001 -0.00002 -0.00003 -0.00002 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00021 0.00014 0.00023 0.00017 -0.00021 -0.00006 -0.00020 -0.00005 -0.00028 -0.00030 0.00010 0.00010 0.00004 0.00003 0.00012 0.00010 -0.00010 -0.00004 -0.00017 -0.00011 0.00002 -0.00008 0.00010 -0.00000 -0.00001 0.00002 0.00000 0.00003 -0.00002 -0.00002 -0.00004 -0.00005 0.00036 0.00034 0.00034 0.00038 0.00037 0.00037 0.00002 0.00005 0.00002 0.00005 0.00008 0.00001 0.00005 -0.00002 -0.00011 -0.00017 -0.00000 -0.00006 0.00017 0.00003 0.00008 -0.00007 0.00005 0.00009 0.00011 0.00015 -0.00008 -0.00011 0.00008 0.00005 -0.00004 -0.00009 -0.00007 -0.00013 -0.00003 0.00003 0.00001 0.00006 -0.00017 -0.00007 -0.00014 -0.00004 -0.00005 -0.00012 -0.00008 -0.00015 0.00036 0.00026 0.00002 0.00003 0.00003 0.00011 0.00012 0.00012 0.00005 0.00012 -0.00010 -0.00009 -0.00010 -0.00016 -0.00016 -0.00017 3.69752 3.69539 3.57217 3.57314 2.62440 2.54953 2.79578 2.63393 2.06037 2.62419 2.85813 2.62853 2.05876 2.51819 2.06179 2.62702 2.54965 2.63334 2.05946 2.52278 2.62825 2.06251 2.62783 2.06215 2.06058 2.52465 2.51560 2.52466 2.05916 2.65269 2.65222 2.40372 2.83609 2.40407 2.83599 2.07235 2.08101 2.07995 2.07995 2.07236 2.08104 1.43992 1.60515 1.60892 1.63066 2.11665 2.17376 1.99276 2.06612 2.10793 2.10912 2.09382 2.07090 2.11847 2.06316 2.12825 2.09176 2.12715 2.13010 2.02593 1.99955 2.18306 2.09943 2.17508 1.98776 2.12033 2.07093 2.10736 2.10488 2.00318 2.18462 2.09449 2.08252 2.09469 2.10597 2.12470 2.02192 2.13657 2.07340 2.12101 2.08877 1.93621 1.95957 1.93616 1.87857 1.87100 1.87868 2.06345 2.06352 2.15622 2.17373 2.09659 2.01287 2.21613 2.17303 2.09707 2.01308 2.21640 1.96398 1.90111 1.90705 1.90659 1.91115 1.87166 1.90729 1.96393 1.90098 1.91110 1.87171 1.90654 3.23581 3.23959 3.18125 3.17507 -0.02318 -3.11320 -3.12714 0.06603 -0.01153 -3.10732 -3.10999 0.07741 -3.10662 0.00149 -3.08641 0.01553 -0.00291 3.13204 -3.13885 -0.00390 -3.08584 0.00688 0.05065 -3.13981 -0.07176 3.07605 3.07512 -0.06025 -0.00413 3.13650 -3.13908 0.00156 0.00710 -3.14117 -3.13351 0.00142 -1.03085 -3.13361 1.04672 2.10977 0.00701 -2.09585 -0.00325 3.13501 -3.13832 -0.00006 3.08354 -0.00373 -0.05491 3.14101 -3.13642 -0.00138 -0.00150 3.13354 0.04094 3.13930 -3.09464 0.00371 -0.00217 3.13778 -3.13722 0.00272 3.09137 -0.04882 -0.00219 3.14081 0.00360 3.14092 -3.13633 0.00099 -0.00147 -3.13887 3.13862 0.00122 -3.13208 0.01297 0.01027 -3.12787 -3.13275 0.01247 0.00809 -3.12987 -0.01294 3.12534 -0.03982 2.07707 -2.16664 3.10493 -1.06137 0.97810 -0.02159 3.11653 -2.16593 -0.03904 2.07766 0.97898 3.10587 -1.06063 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.001252 0.000243 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.213112e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 11 11 12 12 13 14 14 16 16 17 20 20 20 24 24 24 26 26 28 28 30 30 30 34 34 34 7 13 27 29 3 7 11 4 8 5 20 6 9 7 10 12 13 14 15 16 17 38 17 18 19 21 22 23 25 26 28 27 30 29 34 31 32 33 35 36 37 1.9566 1.9555 1.8903 1.8908 1.3888 1.3491 1.4795 1.3938 1.0903 1.3887 1.5125 1.391 1.0895 1.3326 1.0911 1.3902 1.3492 1.3935 1.0898 1.335 1.3908 1.0914 1.3906 1.0912 1.0904 1.336 1.3312 1.336 1.0897 1.4037 1.4035 1.272 1.5008 1.2722 1.5007 1.0966 1.1012 1.1007 1.1007 1.0966 1.1012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 7 7 13 27 3 3 7 2 2 4 3 3 5 4 4 6 5 5 7 1 1 2 2 2 12 11 11 14 1 1 11 12 12 17 13 13 17 14 14 16 4 4 4 21 21 22 25 25 26 24 24 27 1 24 24 29 1 26 26 26 31 31 32 28 28 28 35 35 36 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 20 20 20 20 20 20 24 24 24 26 26 26 27 28 28 28 29 30 30 30 30 30 30 34 34 34 34 34 34 13 29 27 29 7 11 11 4 8 8 5 20 20 6 9 9 7 10 10 2 6 6 12 13 13 14 15 15 11 16 16 17 38 38 17 18 18 16 19 19 21 22 23 22 23 23 26 28 28 27 30 30 26 29 34 34 28 31 32 33 32 33 33 35 36 37 36 37 37 82.5013 91.9681 92.1846 93.43 121.276 124.546 114.1773 118.3792 120.776 120.8437 119.9673 118.6541 121.3786 118.2109 121.9389 119.849 121.8763 122.0461 116.0773 114.5659 125.0798 120.2884 124.6231 113.8902 121.4857 118.6555 120.7439 120.5996 114.7726 125.1704 120.0058 119.32 120.0219 120.658 121.7364 115.8501 122.4134 118.7961 121.5268 119.6766 110.9352 112.2736 110.9333 107.6349 107.2019 107.6414 118.2273 118.2309 123.5418 124.5451 120.126 115.3287 126.9754 124.5048 120.1538 115.3411 126.9912 112.5276 108.9249 109.2663 109.2397 109.5012 107.2383 109.2794 112.5249 108.9184 109.4975 107.2411 109.2369 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A70 A71 A72 7 13 7 1 1 1 27 29 27 29 27 29 -1 -1 -2 185.3981 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 185.6146 182.2723 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 13 13 29 29 7 7 27 27 13 29 7 27 7 7 11 11 3 3 11 11 3 3 7 7 2 2 8 8 3 3 20 20 3 3 3 5 5 5 4 4 9 9 5 5 10 10 2 2 13 13 2 2 12 12 11 11 15 15 1 1 11 11 12 12 38 38 13 13 18 18 25 25 28 28 25 25 26 26 24 30 24 24 24 27 27 27 24 34 24 24 24 29 29 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 28 28 28 28 28 28 28 7 7 7 7 13 13 13 13 27 27 29 29 3 3 3 3 7 7 7 7 11 11 11 11 4 4 4 4 5 5 5 5 20 20 20 20 20 20 6 6 6 6 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 26 26 26 26 28 28 28 28 27 27 30 30 30 30 30 30 29 29 34 34 34 34 34 2 6 2 6 11 16 11 16 26 26 28 28 4 8 4 8 1 6 1 6 12 13 12 13 5 20 5 20 6 9 6 9 21 22 23 21 22 23 7 10 7 10 1 2 1 2 14 15 14 15 1 16 1 16 17 38 17 38 17 18 17 18 16 19 16 19 14 19 14 19 27 30 27 30 29 34 29 34 1 1 31 32 33 31 32 33 1 1 35 36 37 35 36 -1.3397 -178.3813 -179.185 3.7734 -0.6488 -178.0329 -178.1776 4.4383 -177.9806 0.1026 -176.844 0.8838 -0.1686 179.4512 -179.8494 -0.2295 -176.7999 0.3965 2.9118 -179.8918 -4.1131 176.2492 176.186 -3.4517 -0.2364 179.7071 -179.856 0.0875 0.4076 -179.9743 -179.5343 0.0838 -59.0835 -179.5619 59.9528 120.8592 0.3808 -120.1046 -0.1873 179.6199 -179.8136 -0.0064 176.6694 -0.2145 -3.1486 179.9675 -179.6976 -0.0693 -0.0861 179.5422 2.3359 179.8668 -177.3144 0.2164 -0.1272 179.7764 -179.7561 0.1475 177.1268 -2.7906 -0.1304 179.9523 0.2087 179.9669 -179.6943 0.064 -0.0826 -179.8455 179.8293 0.0665 -179.4451 0.7473 0.5961 -179.2115 -179.4907 0.7213 0.4681 -179.3198 -0.7621 179.0538 -2.2825 119.0054 -124.1411 177.8928 -60.8192 56.0342 -1.2398 178.5573 -124.0927 -2.2315 119.0468 56.1007 177.9619 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D2 -0.0268972061 PCM SMD-Coulomb. 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 0 368.1118095999998 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9.017907 6.598018 6.308250 7.267900 4.974757 7.071642 8.316109 4.685657 5.863630 3.689622 5.990138 10.394121 10.870155 11.013725 10.965507 2.517464 2.693703 1.500793 2.346006 3.832695 4.397940 0.000000 5.010477 7.767313 9.130500 9.668289 8.979826 7.592560 6.927125 9.870892 9.601737 7.121284 7.313292 8.322868 5.996990 8.163155 9.358792 5.773835 6.960226 4.785798 7.070650 11.177749 11.688992 11.709671 11.790220 2.633558 2.344127 2.171667 3.279093 4.036911 4.862002 1.096643 0.000000 4.463272 7.014037 8.400408 9.127742 8.640061 7.286853 6.397252 9.019746 9.399820 7.029597 6.320598 7.166879 4.986238 6.845680 8.230411 4.523357 5.587506 3.492164 5.606077 10.630246 11.152176 11.315943 11.077174 3.217479 3.438331 2.130050 2.647511 4.445220 4.889968 1.101224 1.791985 0.000000 4.453360 6.974207 8.341445 9.063033 8.586696 7.252186 6.370779 8.953345 9.343519 7.007787 6.294932 7.151905 4.966790 6.847797 8.212456 4.526718 5.600505 3.509538 5.636103 10.551439 10.897371 11.234394 11.165948 3.250680 3.482870 2.133994 2.620256 4.479025 4.914686 1.100662 1.794425 1.772721 0.000000 4.187100 6.302695 7.257420 7.049636 5.846088 4.673236 4.969199 8.307129 5.969261 3.676582 6.869666 8.251578 6.138754 8.898424 8.934011 6.943585 8.315522 6.604182 9.026623 8.374584 9.142902 8.388671 9.162799 2.517552 2.694060 3.832948 4.398700 1.500738 2.346268 5.028995 4.975075 5.676947 5.717322 0.000000 4.457109 6.300807 7.155766 6.840148 5.593255 4.521785 4.968959 8.219118 5.624370 3.498346 6.985513 8.357002 6.376318 9.085089 8.968756 7.261641 8.597282 7.012769 9.355299 8.103222 8.999856 8.039582 8.796963 3.250564 3.482942 4.478683 4.915120 2.134112 2.621160 5.716386 5.710832 6.212342 6.492045 1.100660 0.000000 5.011248 7.308254 8.312775 8.141140 6.942493 5.761470 5.991910 9.350384 7.048950 4.772765 7.770057 9.136593 6.928749 9.684183 9.874480 7.601004 8.988664 7.129296 9.613713 9.470846 10.228116 9.473627 10.254528 2.633856 2.344734 4.037451 4.862880 2.171586 3.279323 4.975280 4.683122 5.656150 5.711893 1.096643 1.794383 0.000000 4.460832 6.302468 7.140495 6.807885 5.557275 4.503140 4.971791 8.203650 5.573603 3.477337 7.004193 8.390985 6.390742 9.128707 9.005185 7.288459 8.637675 7.034719 9.401522 8.058329 8.743167 7.980239 8.969018 3.217690 3.438930 4.445921 4.890955 2.129930 2.647268 5.677844 5.656802 6.429889 6.214414 1.101238 1.772764 1.791967 0.000000 5.804417 4.690820 5.138731 6.531487 7.354060 6.978612 5.761390 4.638510 8.431952 7.820322 3.388096 2.157553 3.855465 1.091443 2.494354 3.391858 2.161874 4.323563 2.517542 7.343936 7.268350 8.634756 7.241647 8.586525 9.589486 7.521345 6.281461 8.605630 7.674540 8.013109 9.109274 7.731265 7.739795 9.988591 10.162153 10.773408 10.213722 0.000000 0.3407837 0.1321268 0.0970180 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= 444 444 444 444 444 MxSgAt= 38 MxSgA2= 38. 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. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 444 444 444 444 444 MxSgAt= 38 MxSgA2= 38. 1 0.7594 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 Co C C C C C N H H H C C N C H C C H H C F F F C H C O C O C H H H C H H H H 59 13 13 13 13 13 14 1 1 1 13 13 14 13 1 13 13 1 1 13 19 19 19 13 1 13 17 13 17 13 1 1 1 13 1 1 1 1 0.46851 -0.00005 0.00015 -0.00042 -0.00019 -0.00084 -0.01598 -0.00006 -0.00003 -0.00005 0.00006 0.00004 -0.01681 -0.00031 -0.00006 -0.00072 -0.00027 -0.00007 -0.00003 0.00014 -0.00011 -0.00000 -0.00011 0.00134 0.00004 -0.00025 -0.00690 -0.00026 -0.00686 -0.00112 -0.00004 -0.00002 -0.00001 -0.00112 -0.00001 -0.00004 -0.00002 0.00003 495.64365 -0.05651 0.16827 -0.46685 -0.21802 -0.94379 -5.16365 -0.24702 -0.13801 -0.23555 0.07089 0.04543 -5.43161 -0.35092 -0.25177 -0.80901 -0.30195 -0.31897 -0.14474 0.15260 -0.45082 -0.00208 -0.45163 1.50794 0.18244 -0.27745 4.18165 -0.29190 4.16065 -1.26094 -0.19326 -0.09851 -0.05391 -1.25703 -0.05585 -0.19183 -0.09866 0.13568 176.85798 -0.02016 0.06004 -0.16658 -0.07779 -0.33677 -1.84252 -0.08814 -0.04925 -0.08405 0.02530 0.01621 -1.93814 -0.12522 -0.08984 -0.28868 -0.10774 -0.11381 -0.05165 0.05445 -0.16087 -0.00074 -0.16115 0.53807 0.06510 -0.09900 1.49212 -0.10416 1.48463 -0.44993 -0.06896 -0.03515 -0.01924 -0.44854 -0.01993 -0.06845 -0.03520 0.04842 165.32893 -0.01885 0.05613 -0.15573 -0.07272 -0.31481 -1.72241 -0.08240 -0.04604 -0.07857 0.02365 0.01515 -1.81179 -0.11705 -0.08398 -0.26986 -0.10072 -0.10640 -0.04828 0.05090 -0.15038 -0.00069 -0.15065 0.50299 0.06085 -0.09255 1.39485 -0.09737 1.38785 -0.42060 -0.06446 -0.03286 -0.01798 -0.41930 -0.01863 -0.06399 -0.03291 0.04526 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 -1.416378 0.011932 0.002288 0.002539 -0.000983 -0.000533 -0.000836 0.002225 -0.000514 -0.005553 0.011586 0.002469 -0.001211 0.002237 0.002206 -0.000786 -0.000897 -0.005519 -0.000501 0.000552 0.000099 0.000210 0.000070 0.009241 0.003543 0.008615 0.018195 0.008602 0.018192 0.001614 0.001406 0.000773 0.000723 0.001610 0.000710 0.001401 0.000771 0.000612 -1.532955 -0.004004 -0.001906 0.001567 0.001187 0.008431 0.002905 -0.001126 0.001523 0.010360 -0.004155 -0.001657 0.003201 0.001276 -0.001106 0.008043 0.001292 0.010312 0.001509 0.000077 0.000129 0.000306 0.000136 -0.006090 -0.001887 -0.001207 -0.023043 -0.001191 -0.022939 -0.000465 -0.000388 0.000718 0.000615 -0.000457 0.000621 -0.000385 0.000724 0.000122 2.949333 -0.007928 -0.000383 -0.004107 -0.000204 -0.007898 -0.002069 -0.001098 -0.001009 -0.004806 -0.007431 -0.000812 -0.001990 -0.003513 -0.001099 -0.007257 -0.000395 -0.004793 -0.001009 -0.000629 -0.000228 -0.000516 -0.000206 -0.003151 -0.001657 -0.007408 0.004848 -0.007411 0.004747 -0.001149 -0.001018 -0.001491 -0.001338 -0.001152 -0.001331 -0.001017 -0.001495 -0.000734 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 0.012903 0.005885 0.001791 0.001974 0.002145 0.006599 0.011162 0.000727 0.001318 0.001797 -0.005966 -0.001770 -0.010203 -0.001981 -0.000754 -0.006542 -0.002108 -0.001788 -0.001325 0.000863 0.000481 0.000685 0.000469 -0.000012 -0.000003 0.006768 0.003444 -0.006783 -0.003698 0.001690 0.001439 0.002369 0.002289 -0.001699 -0.002287 -0.001440 -0.002369 -0.000948 0.006480 0.000134 0.000074 -0.000184 0.000103 0.000102 0.001490 -0.000049 0.000020 0.000066 -0.000217 -0.000068 -0.001420 0.000199 0.000044 -0.000152 -0.000102 -0.000063 -0.000019 -0.000012 -0.000054 -0.000015 0.000071 -0.000023 -0.000014 0.000371 -0.000494 -0.000463 0.000460 0.000144 0.000124 -0.000450 0.000793 -0.000157 -0.000803 -0.000136 0.000438 0.000014 -0.326415 -0.000081 -0.000019 0.000015 0.000031 0.000599 0.000925 -0.000012 0.000027 0.000557 -0.000068 -0.000000 0.000921 -0.000032 -0.000011 0.000609 0.000046 0.000560 0.000027 -0.000009 -0.000083 -0.000007 0.000070 -0.000082 -0.000016 0.000490 -0.004335 0.000521 -0.004384 0.000071 0.000058 -0.000333 0.000652 0.000079 0.000665 0.000066 -0.000322 -0.000007 -0.0939 0.993 0.072 0.9956 0.0937 0.0055 0.0013 -0.0722 0.9974 -1.5579 -1.4151 2.973 -196.725 -178.701 375.426 -70.196 -63.765 133.961 -65.62 -59.608 125.229 1 Co 59 -0.023 0.055 0.9982 -0.3119 0.9483 -0.0594 0.9498 0.3127 0.0047 -0.0079 -0.0059 0.0139 -1.065 -0.796 1.861 -0.38 -0.284 0.664 -0.355 -0.266 0.621 2 C 13 -0.3462 0.9379 0.0198 -0.0108 -0.0251 0.9996 0.9381 0.3459 0.0188 -0.0026 -4.0E-4 0.003 -0.344 -0.051 0.396 -0.123 -0.018 0.141 -0.115 -0.017 0.132 3 C 13 0.0316 -0.0135 0.9994 -0.6158 0.7873 0.0301 0.7873 0.6164 -0.0166 -0.0041 0.0 0.0041 -0.552 0.003 0.549 -0.197 0.001 0.196 -0.184 0.001 0.183 4 C 13 0.8517 -0.523 -0.034 0.0135 -0.0429 0.999 0.5239 0.8513 0.0295 -0.0023 -2.0E-4 0.0025 -0.309 -0.027 0.337 -0.11 -0.01 0.12 -0.103 -0.009 0.112 5 C 13 0.0295 -0.0485 0.9984 0.8835 -0.4659 -0.0488 0.4676 0.8835 0.0291 -0.0079 -0.004 0.0119 -1.063 -0.539 1.603 -0.379 -0.192 0.572 -0.355 -0.18 0.535 6 C 13 0.7648 -0.6409 -0.0663 -0.0226 -0.1295 0.9913 0.6439 0.7566 0.1136 -0.0103 -0.0022 0.0125 -0.398 -0.086 0.484 -0.142 -0.031 0.173 -0.133 -0.029 0.161 7 N 14 -0.2033 0.9791 0.0071 0.0157 -0.004 0.9999 0.979 0.2033 -0.0145 -0.0013 -0.0011 0.0024 -0.681 -0.586 1.268 -0.243 -0.209 0.452 -0.227 -0.196 0.423 8 H 1 0.8971 -0.44 -0.0391 0.0305 -0.0267 0.9992 0.4407 0.8976 0.0105 -0.0012 -0.001 0.0022 -0.62 -0.538 1.158 -0.221 -0.192 0.413 -0.207 -0.18 0.386 9 H 1 0.9938 -0.1107 -0.0042 1.0E-4 -0.0366 0.9993 0.1108 0.9932 0.0364 -0.0058 -0.0048 0.0106 -3.07 -2.575 5.645 -1.095 -0.919 2.014 -1.024 -0.859 1.883 10 H 1 0.0413 0.0954 0.9946 0.316 0.9431 -0.1035 0.9479 -0.3186 -0.0088 -0.0074 -0.0061 0.0136 -0.999 -0.825 1.824 -0.357 -0.294 0.651 -0.333 -0.275 0.608 11 C 13 0.3472 0.9376 0.0159 0.0095 -0.0205 0.9997 0.9377 -0.347 -0.016 -0.0023 -8.0E-4 0.0031 -0.31 -0.109 0.419 -0.111 -0.039 0.15 -0.104 -0.036 0.14 12 C 13 0.7797 0.6221 0.0714 0.018 -0.1362 0.9905 -0.6259 0.771 0.1174 -0.0095 -0.0021 0.0116 -0.366 -0.083 0.448 -0.13 -0.029 0.16 -0.122 -0.028 0.15 13 N 14 -0.0376 -0.0089 0.9993 0.6169 0.7865 0.0303 0.7861 -0.6176 0.0241 -0.0035 -3.0E-4 0.0038 -0.472 -0.037 0.51 -0.169 -0.013 0.182 -0.158 -0.012 0.17 14 C 13 0.212 0.9772 0.0056 -0.014 -0.0027 0.9999 0.9772 -0.2121 0.0131 -0.0013 -0.0011 0.0024 -0.678 -0.587 1.264 -0.242 -0.209 0.451 -0.226 -0.196 0.422 15 H 1 -0.0291 -0.0521 0.9982 0.8828 0.4671 0.0502 -0.4689 0.8827 0.0324 -0.0073 -0.0043 0.0115 -0.978 -0.571 1.549 -0.349 -0.204 0.553 -0.326 -0.19 0.517 16 C 13 0.8544 0.5184 0.0352 -0.0139 -0.0448 0.9989 -0.5194 0.854 0.0311 -0.0022 -4.0E-4 0.0026 -0.292 -0.053 0.346 -0.104 -0.019 0.123 -0.098 -0.018 0.115 17 C 13 0.9938 0.1108 3.0E-4 0.0038 -0.0365 0.9993 -0.1108 0.9932 0.0367 -0.0057 -0.0048 0.0105 -3.051 -2.568 5.62 -1.089 -0.916 2.005 -1.018 -0.857 1.874 18 H 1 0.8953 0.4441 0.0361 -0.0278 -0.0252 0.9993 -0.4447 0.8956 0.0103 -0.0012 -0.001 0.0022 -0.618 -0.538 1.156 -0.221 -0.192 0.413 -0.206 -0.18 0.386 19 H 1 0.0114 -0.0012 0.9999 -0.6061 0.7954 0.0079 0.7953 0.6061 -0.0083 -6.0E-4 -6.0E-4 0.0012 -0.084 -0.078 0.162 -0.03 -0.028 0.058 -0.028 -0.026 0.054 20 C 13 0.701 -0.6991 -0.1413 0.182 -0.0163 0.9832 0.6896 0.7149 -0.1158 -4.0E-4 -2.0E-4 6.0E-4 -0.186 -0.119 0.305 -0.066 -0.042 0.109 -0.062 -0.04 0.102 21 F 19 0.0573 -0.0393 0.9976 0.7293 -0.6808 -0.0687 0.6818 0.7315 -0.0103 -5.0E-4 -4.0E-4 9.0E-4 -0.259 -0.215 0.474 -0.093 -0.077 0.169 -0.087 -0.072 0.158 22 F 19 0.7331 -0.6795 -0.0288 -0.0636 -0.1107 0.9918 0.6771 0.7253 0.1243 -4.0E-4 -2.0E-4 6.0E-4 -0.185 -0.11 0.294 -0.066 -0.039 0.105 -0.062 -0.037 0.098 23 F 19 8.0E-4 0.9996 0.028 0.0019 -0.028 0.9996 1.0 -8.0E-4 -0.0019 -0.0061 -0.0031 0.0092 -0.818 -0.422 1.24 -0.292 -0.151 0.442 -0.273 -0.141 0.414 24 C 13 7.0E-4 0.9975 0.0705 0.0027 -0.0705 0.9975 1.0 -5.0E-4 -0.0027 -0.0019 -0.0017 0.0035 -1.007 -0.883 1.891 -0.359 -0.315 0.675 -0.336 -0.295 0.631 25 H 1 0.0183 -0.0979 0.995 -0.455 0.8854 0.0954 0.8903 0.4545 0.0284 -0.0074 -0.0046 0.0121 -1.0 -0.622 1.621 -0.357 -0.222 0.579 -0.333 -0.207 0.541 26 C 13 -0.0788 0.986 0.147 0.0763 -0.1411 0.9871 0.994 0.089 -0.0641 -0.024 0.0054 0.0185 1.734 -0.393 -1.341 0.619 -0.14 -0.479 0.578 -0.131 -0.447 27 O 17 -0.0116 -0.0954 0.9954 0.4566 0.8851 0.0902 0.8896 -0.4555 -0.0333 -0.0075 -0.0046 0.0121 -1.0 -0.622 1.623 -0.357 -0.222 0.579 -0.334 -0.208 0.541 28 C 13 0.0849 0.9851 0.1493 -0.0765 -0.1429 0.9868 0.9935 -0.0952 0.0632 -0.0239 0.0053 0.0186 1.731 -0.387 -1.344 0.618 -0.138 -0.48 0.577 -0.129 -0.448 29 O 17 -0.4888 0.8718 0.031 -0.0225 -0.0481 0.9986 0.8721 0.4875 0.0432 -0.0014 -0.0012 0.0026 -0.189 -0.155 0.344 -0.068 -0.055 0.123 -0.063 -0.052 0.115 30 C 13 -0.4864 0.872 0.055 -0.0102 -0.0686 0.9976 0.8737 0.4846 0.0423 -0.0012 -0.001 0.0022 -0.633 -0.546 1.179 -0.226 -0.195 0.421 -0.211 -0.182 0.393 31 H 1 0.6306 -0.5474 0.5501 -0.3187 0.4636 0.8267 0.7076 0.6967 -0.1179 -0.0017 -0.0015 0.0032 -0.894 -0.803 1.697 -0.319 -0.286 0.605 -0.298 -0.268 0.566 32 H 1 0.6527 -0.4849 -0.5821 0.2881 -0.5517 0.7827 0.7007 0.6786 0.2204 -0.0017 -0.0015 0.0032 -0.899 -0.803 1.702 -0.321 -0.287 0.607 -0.3 -0.268 0.568 33 H 1 0.491 0.8706 0.0315 0.0256 -0.0506 0.9984 0.8708 -0.4894 -0.0471 -0.0014 -0.0012 0.0026 -0.19 -0.156 0.345 -0.068 -0.056 0.123 -0.063 -0.052 0.115 34 C 13 0.6565 0.4844 0.5782 -0.2844 -0.5509 0.7846 0.6986 -0.6795 -0.2239 -0.0017 -0.0015 0.0032 -0.899 -0.804 1.703 -0.321 -0.287 0.608 -0.3 -0.268 0.568 35 H 1 0.4877 0.8715 0.0517 0.0156 -0.0679 0.9976 0.8729 -0.4857 -0.0467 -0.0012 -0.001 0.0022 -0.633 -0.546 1.179 -0.226 -0.195 0.421 -0.211 -0.182 0.393 36 H 1 0.6294 0.5476 -0.5514 0.322 0.462 0.8263 0.7072 -0.6976 0.1144 -0.0017 -0.0015 0.0032 -0.893 -0.802 1.696 -0.319 -0.286 0.605 -0.298 -0.268 0.566 37 H 1 1.34292275e+00 7.55187628e-01 -3.47939558e-02 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 27 6 6 6 6 6 7 1 1 1 6 6 7 6 1 6 6 1 1 6 9 9 9 6 1 6 8 6 8 6 1 1 1 6 1 1 1 1 -0.001192434 0.000535286 -0.000028852 0.000895394 0.001220064 -0.000073411 -0.000159361 -0.000988125 -0.000011736 -0.000318758 0.000377526 -0.000034235 0.000615001 -0.000208463 -0.000048821 -0.000335926 -0.000559006 -0.000008720 0.000098521 -0.000365332 0.000018015 0.000095608 0.000054226 0.000004360 -0.000007221 -0.000004956 -0.000041916 0.000008057 -0.000024569 -0.000025633 -0.002541446 -0.000680570 0.000357018 0.001707212 -0.000784063 0.000375624 0.002421829 -0.001031572 -0.000032988 0.011312252 -0.003601764 -0.001155571 -0.000441709 0.000256259 -0.000277570 0.001265832 0.001345716 0.000515690 -0.000555349 -0.002698504 0.000220529 0.000421318 -0.000603200 -0.000036963 -0.000464588 -0.000182760 -0.000193303 0.000541076 0.000308664 -0.000052923 -0.000179287 -0.000074627 0.000065534 -0.000089487 -0.000199313 -0.000043290 -0.000184743 -0.000051865 -0.000117685 0.000187906 -0.000094564 -0.000008962 0.000036020 -0.000007739 0.000000418 -0.000742982 0.000086492 0.000037264 0.000972767 0.000026030 0.000019893 -0.000454675 -0.000080954 -0.000022021 0.000744440 -0.000290278 -0.000019230 0.000071093 0.000046259 0.000026607 0.000034336 0.000032157 0.000026262 0.000010866 0.000018215 0.000037682 0.000009005 -0.000000050 0.000025596 0.000075660 -0.000028425 -0.000022445 0.000014968 0.000003481 -0.000027849 0.000033723 -0.000027586 -0.000022482 0.000016316 -0.000016085 -0.000029206 -0.013921232 0.008293995 0.000605322 0.013921232 0.001974828 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 0.7538 open 1 1 1 -2559.02885418164 -2559.02885539716 -0.000001215526 -2559.02885547206 -0.000000074897 -2559.02885547479 -0.000000002733 -2559.02885547572 -0.000000000926 -2559.02885547588 -0.000000000165 -2559.02885547599 -0.000000000105 -2559.02885547608 -0.000000000094 -2559.02885547614 -0.000000000062 -2559.02885547627 -0.000000000129 -2559.02885547636 -0.000000000091 -2559.02885547648 -0.000000000112 -2559.02885547671 -0.000000000232 -2559.02885547682 -0.000000000108 -2559.02885547682 -0.000000000008 -2559.02885547680 0.000000000025 -2559.02885547686 -0.000000000065 -2559.02885547687 -0.000000000011 -2559.02885547685 0.000000000029 -2559.02885547687 -0.000000000025 -2559.02885547686 0.000000000007 -2559.02885547689 -0.000000000028 -2559.02885547687 0.000000000023 -2559.02885548 23 0.7538 2.545935099070e+03 -1.110745437296e+04 3.459204868385e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7526784325 LenY= 7526580473 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. 0.7538 (Enter /usr/local/CompChem/Gaussian/g16/l716.exe) 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 Co C C C C C N H H H C C N C H C C H H C F F F C H C O C O C H H H C H H H H 59 13 13 13 13 13 14 1 1 1 13 13 14 13 1 13 13 1 1 13 19 19 19 13 1 13 17 13 17 13 1 1 1 13 1 1 1 1 0.46756 -0.00004 0.00015 -0.00041 -0.00020 -0.00085 -0.01605 -0.00006 -0.00003 -0.00005 0.00005 0.00005 -0.01685 -0.00033 -0.00006 -0.00074 -0.00026 -0.00007 -0.00003 0.00014 -0.00011 -0.00000 -0.00011 0.00132 0.00004 -0.00024 -0.00689 -0.00025 -0.00686 -0.00112 -0.00004 -0.00002 -0.00001 -0.00112 -0.00001 -0.00004 -0.00002 0.00003 494.63358 -0.04779 0.16551 -0.46562 -0.22145 -0.95192 -5.18658 -0.24764 -0.13793 -0.23801 0.06141 0.05835 -5.44337 -0.36598 -0.25318 -0.83337 -0.29253 -0.30741 -0.14655 0.15238 -0.44517 -0.00213 -0.45722 1.48866 0.18201 -0.26593 4.17919 -0.27758 4.15713 -1.26370 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3.3679 1.9523 -0.0674 3.8934 -99.0014 -104.5001 -142.6558 -11.8498 0.1883 0.6892 16.3844 10.8857 -27.2700 -11.8498 0.1883 0.6892 -78.0163 286.6175 -6.8114 -33.1680 122.6247 -2.2324 -79.0626 80.1404 -3.6763 2.2256 -6407.9229 -4642.6653 -217.8308 -942.6230 24.9545 -990.5703 -4.8508 22.5810 -14.3692 -1943.4183 -1339.5459 -913.6443 10.2274 10.6798 -269.9659 0 -2559.0288555 0.753816 0. 0.750009 2.978E-9 1.885E-5 12.1813814,8.0932301,-20.2746115,-8.8100296,0.1400096,0.5124234 C01 [X(C16H14Co1F3N2O2)] 0.2610518 2.0337362 -0.0585913 -0.000016947 0.000011836 0.000002277 0.000002036 0.000008136 -0.000004267 0.000001064 -0.000007837 -0.000007278 -0.000000890 0.000003506 -0.000022973 0.000003009 -0.000001059 -0.000035313 -0.000000872 0.000003190 -0.000020077 0.000000335 -0.000003733 -0.000005478 0.000000501 -0.000000107 -0.000001100 0.000000758 0.000000981 -0.000043995 0.000000620 0.000001252 -0.000031723 -0.000023166 -0.000001266 0.000009958 0.000002943 -0.000011678 0.000032873 0.000022888 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AuxInfo=1/0/N:14,17,12,5,16,6,3,4,11,2,20,21,22,23,13,7;30,34,24,26,28,27,29;1/E:(12,13,14);(1,2)(4,5)(6,7);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15-1,16-1;3.3,4.3,5.3,6-1,7-1;/rA:38nCoC3C3C3C3C3NHHHC3C3NC3HC3C3HHCFFFC3HC3OC3OCHHHCHHHH/rB:;s2;s3;s4;s5;s1s2s6;s3;s5;s6;s2;s11;s1s11;s12;s12;s13;s14s16;s16;s17;s4;s20;s20;s20;;s24;s24;s1s26;s24;s1s28;s26;s30;s30;s30;s28;s34;s34;s34;s14;/rC:1.827,-.0062,-.0093;-.8745,-.7449,.0002;-2.0164,-1.5341,.0449;-1.8651,-2.9196,.0309;-.5952,-3.4782,-.0316;.4992,-2.6205,-.0699;.356,-1.2958,-.0521;-3.0064,-1.0804,.096;-.4399,-4.5564,-.0446;1.5242,-2.9916,-.1132;-.8761,.7345,.0116;-2.0205,1.5233,-.0138;.3566,1.282,.0419;-1.8771,2.9094,-.0057;-3.0102,1.0682,-.0457;.4974,2.6095,.0523;-.6012,3.4618,.0301;1.5239,2.979,.0779;-.4472,4.5413,.037;-3.1042,-3.7851,.086;-3.8104,-3.5377,1.1928;-2.8134,-5.084,.0752;-3.904,-3.5405,-.9558;5.0514,-.014,.0052;6.1411,-.0165,.0127;4.3896,1.2199,.105;3.1256,1.3614,.1183;4.3855,-1.2446,-.1044;3.1208,-1.3794,-.1342;5.1793,2.4925,.2013;6.2612,2.3151,.2229;4.9335,3.1314,-.6614;4.8783,3.039,1.1081;5.1698,-2.5211,-.1914;4.8789,-3.0649,-1.103;6.2528,-2.3491,-.1977;4.9088,-3.1597,.667;-2.7605,3.5499,-.0289;/R:/0/N:30,34,14,17,12,5,16,6,24,3,26,28,4,11,2,20,1,21,22,23,13,7,27,29/E:(1,2)(11,12)(18,19,20)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.4 Gaussian 16 GINC-NODO02 AIMARA coments ES64L-G16RevC.02 UwB97XD def2SVP Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/def2SVP Freq 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 0 368.1118095999998 AuxInfo=1/0/N:14,17,12,5,16,6,3,4,11,2,20,21,22,23,13,7;30,34,24,26,28,27,29;1/E:(12,13,14);(1,2)(4,5)(6,7);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15-1,16-1;3.3,4.3,5.3,6-1,7-1;/rA:38nCoC3C3C3C3C3NHHHC3C3NC3HC3C3HHCFFFC3HC3OC3OCHHHCHHHH/rB:;s2;s3;s4;s5;s1s2s6;s3;s5;s6;s2;s11;s1s11;s12;s12;s13;s14s16;s16;s17;s4;s20;s20;s20;;s24;s24;s1s26;s24;s1s28;s26;s30;s30;s30;s28;s34;s34;s34;s14;/rC:1.827,-.0062,-.0093;-.8745,-.7449,.0002;-2.0164,-1.5341,.0449;-1.8651,-2.9196,.0309;-.5952,-3.4782,-.0316;.4992,-2.6205,-.0699;.356,-1.2958,-.0521;-3.0064,-1.0804,.096;-.4399,-4.5564,-.0446;1.5242,-2.9916,-.1132;-.8761,.7345,.0116;-2.0205,1.5233,-.0138;.3566,1.282,.0419;-1.8771,2.9094,-.0057;-3.0102,1.0682,-.0457;.4974,2.6095,.0523;-.6012,3.4618,.0301;1.5239,2.979,.0779;-.4472,4.5413,.037;-3.1042,-3.7851,.086;-3.8104,-3.5377,1.1928;-2.8134,-5.084,.0752;-3.904,-3.5405,-.9558;5.0514,-.014,.0052;6.1411,-.0165,.0127;4.3896,1.2199,.105;3.1256,1.3614,.1183;4.3855,-1.2446,-.1044;3.1208,-1.3794,-.1342;5.1793,2.4925,.2013;6.2612,2.3151,.2229;4.9335,3.1314,-.6614;4.8783,3.039,1.1081;5.1698,-2.5211,-.1914;4.8789,-3.0649,-1.103;6.2528,-2.3491,-.1977;4.9088,-3.1597,.667;-2.7605,3.5499,-.0289;/R:/0/N:30,34,14,17,12,5,16,6,24,3,26,28,4,11,2,20,1,21,22,23,13,7,27,29/E:(1,2)(11,12)(18,19,20)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.4 coments Redundant internal coordinates found in file. (old form). 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 59 12 12 12 12 12 14 1 1 1 12 12 14 12 1 12 12 1 1 12 19 19 19 12 1 12 16 12 16 12 1 1 1 12 1 1 1 1 58.9331978 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 18.9984032 18.9984032 18.9984032 12.0000000 1.0078250 12.0000000 15.9949146 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 7 0 0 0 0 0 2 1 1 1 0 0 2 0 1 0 0 1 1 0 1 1 1 0 1 0 0 0 0 0 1 1 1 0 1 1 1 1 25.3800000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 4.5500000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 6.7500000 6.7500000 6.7500000 3.6000000 1.0000000 3.6000000 5.6000000 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "CoII_L_acac_opt1.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 1 1 2 2 2 3 3 4 4 5 5 6 6 11 11 12 12 13 14 14 16 16 17 20 20 20 24 24 24 26 26 28 28 30 30 30 34 34 34 7 13 27 29 3 7 11 4 8 5 20 6 9 7 10 12 13 14 15 16 17 38 17 18 19 21 22 23 25 26 28 27 30 29 34 31 32 33 35 36 37 1.9566 1.9555 1.8903 1.8908 1.3888 1.3491 1.4795 1.3938 1.0903 1.3887 1.5125 1.391 1.0895 1.3326 1.0911 1.3902 1.3492 1.3935 1.0898 1.335 1.3908 1.0914 1.3906 1.0912 1.0904 1.336 1.3312 1.336 1.0897 1.4037 1.4035 1.272 1.5008 1.2722 1.5007 1.0966 1.1012 1.1007 1.1007 1.0966 1.1012 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 7 7 13 27 3 3 7 2 2 4 3 3 5 4 4 6 5 5 7 1 1 2 2 2 12 11 11 14 1 1 11 12 12 17 13 13 17 14 14 16 4 4 4 21 21 22 25 25 26 24 24 27 1 24 24 29 1 26 26 26 31 31 32 28 28 28 35 35 36 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 20 20 20 20 20 20 24 24 24 26 26 26 27 28 28 28 29 30 30 30 30 30 30 34 34 34 34 34 34 13 29 27 29 7 11 11 4 8 8 5 20 20 6 9 9 7 10 10 2 6 6 12 13 13 14 15 15 11 16 16 17 38 38 17 18 18 16 19 19 21 22 23 22 23 23 26 28 28 27 30 30 26 29 34 34 28 31 32 33 32 33 33 35 36 37 36 37 37 82.5013 91.9681 92.1846 93.43 121.276 124.546 114.1773 118.3792 120.776 120.8437 119.9673 118.6541 121.3786 118.2109 121.9389 119.849 121.8763 122.0461 116.0773 114.5659 125.0798 120.2884 124.6231 113.8902 121.4857 118.6555 120.7439 120.5996 114.7726 125.1704 120.0058 119.32 120.0219 120.658 121.7364 115.8501 122.4134 118.7961 121.5268 119.6766 110.9352 112.2736 110.9333 107.6349 107.2019 107.6414 118.2273 118.2309 123.5418 124.5451 120.126 115.3287 126.9754 124.5048 120.1538 115.3411 126.9912 112.5276 108.9249 109.2663 109.2397 109.5012 107.2383 109.2794 112.5249 108.9184 109.4975 107.2411 109.2369 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A70 A71 A72 A73 7 13 7 13 1 1 1 1 27 29 27 29 29 27 29 27 -1 -1 -2 -2 185.3981 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 185.6146 182.2723 181.9168 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 13 13 29 29 7 7 27 27 13 29 7 27 7 7 11 11 3 3 11 11 3 3 7 7 2 2 8 8 3 3 20 20 3 3 3 5 5 5 4 4 9 9 5 5 10 10 2 2 13 13 2 2 12 12 11 11 15 15 1 1 11 11 12 12 38 38 13 13 18 18 25 25 28 28 25 25 26 26 24 30 24 24 24 27 27 27 24 34 24 24 24 29 29 29 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 28 28 28 28 28 28 28 28 7 7 7 7 13 13 13 13 27 27 29 29 3 3 3 3 7 7 7 7 11 11 11 11 4 4 4 4 5 5 5 5 20 20 20 20 20 20 6 6 6 6 7 7 7 7 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 26 26 26 26 28 28 28 28 27 27 30 30 30 30 30 30 29 29 34 34 34 34 34 34 2 6 2 6 11 16 11 16 26 26 28 28 4 8 4 8 1 6 1 6 12 13 12 13 5 20 5 20 6 9 6 9 21 22 23 21 22 23 7 10 7 10 1 2 1 2 14 15 14 15 1 16 1 16 17 38 17 38 17 18 17 18 16 19 16 19 14 19 14 19 27 30 27 30 29 34 29 34 1 1 31 32 33 31 32 33 1 1 35 36 37 35 36 37 -1.3397 -178.3813 -179.185 3.7734 -0.6488 -178.0329 -178.1776 4.4383 -177.9806 0.1026 -176.844 0.8838 -0.1686 179.4512 -179.8494 -0.2295 -176.7999 0.3965 2.9118 -179.8918 -4.1131 176.2492 176.186 -3.4517 -0.2364 179.7071 -179.856 0.0875 0.4076 -179.9743 -179.5343 0.0838 -59.0835 -179.5619 59.9528 120.8592 0.3808 -120.1046 -0.1873 179.6199 -179.8136 -0.0064 176.6694 -0.2145 -3.1486 179.9675 -179.6976 -0.0693 -0.0861 179.5422 2.3359 179.8668 -177.3144 0.2164 -0.1272 179.7764 -179.7561 0.1475 177.1268 -2.7906 -0.1304 179.9523 0.2087 179.9669 -179.6943 0.064 -0.0826 -179.8455 179.8293 0.0665 -179.4451 0.7473 0.5961 -179.2115 -179.4907 0.7213 0.4681 -179.3198 -0.7621 179.0538 -2.2825 119.0054 -124.1411 177.8928 -60.8192 56.0342 -1.2398 178.5573 -124.0927 -2.2315 119.0468 56.1007 177.9619 -60.7599 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00078 0.00089 0.00091 0.00389 0.00693 0.00900 0.00988 0.01197 0.01313 0.01568 0.01699 0.01723 0.01828 0.01935 0.01974 0.02157 0.02290 0.02416 0.02492 0.02545 0.02664 0.02669 0.02929 0.02971 0.03065 0.03132 0.03204 0.03620 0.04007 0.05160 0.05194 0.05500 0.05502 0.09889 0.10322 0.10678 0.11137 0.11512 0.11707 0.11885 0.12079 0.12134 0.12147 0.12275 0.12358 0.12649 0.12785 0.12891 0.13490 0.13506 0.13680 0.13848 0.14386 0.14411 0.14514 0.16062 0.17738 0.19096 0.19493 0.19598 0.19861 0.20321 0.20622 0.20966 0.21983 0.22496 0.22926 0.23954 0.24550 0.26155 0.26885 0.28601 0.29514 0.31890 0.32569 0.33308 0.34542 0.34552 0.34650 0.34683 0.35539 0.35588 0.36834 0.37013 0.37089 0.37108 0.37212 0.37240 0.37354 0.37509 0.38348 0.39422 0.39532 0.40168 0.42176 0.44784 0.45083 0.45637 0.46465 0.49879 0.50327 0.51300 0.52054 0.56450 0.56674 0.57013 0.58720 0.67437 Angle between quadratic step and forces= 72.74 degrees. 1 2 0.00057208 0.00000028 0.00000026 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 3.69750 3.69545 3.57216 3.57311 2.62440 2.54952 2.79579 2.63393 2.06037 2.62419 2.85812 2.62852 2.05876 2.51821 2.06179 2.62702 2.54967 2.63334 2.05946 2.52272 2.62826 2.06253 2.62788 2.06215 2.06057 2.52465 2.51560 2.52465 2.05916 2.65269 2.65222 2.40373 2.83609 2.40408 2.83598 2.07235 2.08101 2.07995 2.07995 2.07236 2.08104 1.43992 1.60515 1.60892 1.63066 2.11667 2.17374 1.99277 2.06611 2.10794 2.10912 2.09382 2.07090 2.11846 2.06317 2.12824 2.09176 2.12714 2.13011 2.02593 1.99955 2.18305 2.09943 2.17508 1.98776 2.12033 2.07093 2.10738 2.10486 2.00316 2.18463 2.09450 2.08253 2.09478 2.10588 2.12470 2.02197 2.13652 2.07338 2.12104 2.08875 1.93618 1.95954 1.93615 1.87858 1.87103 1.87870 2.06346 2.06352 2.15621 2.17372 2.09659 2.01287 2.21614 2.17302 2.09708 2.01308 2.21641 1.96398 1.90110 1.90706 1.90659 1.91116 1.87166 1.90729 1.96393 1.90098 1.91109 1.87171 1.90654 3.23581 3.23959 3.18125 3.17505 -0.02338 -3.11334 -3.12737 0.06586 -0.01132 -3.10726 -3.10979 0.07746 -3.10635 0.00179 -3.08651 0.01542 -0.00294 3.13201 -3.13896 -0.00401 -3.08574 0.00692 0.05082 -3.13970 -0.07179 3.07613 3.07503 -0.06024 -0.00413 3.13648 -3.13908 0.00153 0.00711 -3.14114 -3.13346 0.00146 -1.03120 -3.13395 1.04637 2.10939 0.00665 -2.09622 -0.00327 3.13496 -3.13834 -0.00011 3.08346 -0.00374 -0.05495 3.14102 -3.13632 -0.00121 -0.00150 3.13360 0.04077 3.13927 -3.09472 0.00378 -0.00222 3.13769 -3.13734 0.00257 3.09145 -0.04870 -0.00228 3.14076 0.00364 3.14102 -3.13626 0.00112 -0.00144 -3.13890 3.13861 0.00116 -3.13191 0.01304 0.01040 -3.12783 -3.13270 0.01259 0.00817 -3.12972 -0.01330 3.12508 -0.03984 2.07704 -2.16667 3.10482 -1.06150 0.97798 -0.02164 3.11641 -2.16583 -0.03895 2.07776 0.97914 3.10602 -1.06046 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00002 0.00007 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00003 0.00004 0.00003 -0.00000 0.00002 -0.00004 -0.00002 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00003 -0.00003 -0.00000 0.00002 -0.00000 -0.00001 0.00003 -0.00001 -0.00003 -0.00001 -0.00012 0.00013 0.00002 -0.00004 0.00002 0.00001 0.00000 -0.00001 0.00003 0.00002 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00005 -0.00004 0.00003 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 -0.00002 -0.00000 0.00001 0.00004 0.00045 0.00030 0.00049 0.00034 -0.00045 -0.00022 -0.00044 -0.00021 -0.00046 -0.00050 0.00011 0.00010 0.00008 0.00005 0.00025 0.00022 -0.00022 -0.00008 -0.00037 -0.00023 0.00002 -0.00015 0.00018 0.00001 -0.00003 0.00006 0.00000 0.00009 -0.00003 -0.00005 -0.00012 -0.00013 0.00095 0.00092 0.00095 0.00104 0.00101 0.00103 0.00004 0.00010 0.00006 0.00011 0.00017 0.00001 0.00012 -0.00004 -0.00020 -0.00024 -0.00002 -0.00006 0.00037 0.00015 0.00020 -0.00002 0.00002 0.00010 0.00006 0.00014 -0.00019 -0.00019 0.00005 0.00005 0.00001 -0.00004 -0.00007 -0.00012 -0.00005 0.00000 -0.00005 0.00000 -0.00027 -0.00022 -0.00025 -0.00020 -0.00016 -0.00013 -0.00018 -0.00015 0.00063 0.00058 0.00064 0.00072 0.00072 0.00069 0.00077 0.00077 0.00018 0.00016 -0.00040 -0.00037 -0.00040 -0.00038 -0.00035 -0.00038 0.00001 -0.00012 0.00002 0.00007 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00003 0.00004 0.00003 -0.00000 0.00002 -0.00004 -0.00002 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00003 -0.00003 -0.00000 0.00002 -0.00000 -0.00001 0.00003 -0.00001 -0.00003 -0.00001 -0.00012 0.00013 0.00002 -0.00004 0.00002 0.00001 0.00000 -0.00001 0.00003 0.00002 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00005 -0.00004 0.00003 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 -0.00002 -0.00000 0.00001 0.00004 0.00045 0.00030 0.00049 0.00034 -0.00045 -0.00022 -0.00044 -0.00021 -0.00046 -0.00050 0.00011 0.00010 0.00008 0.00005 0.00025 0.00022 -0.00022 -0.00008 -0.00037 -0.00023 0.00002 -0.00015 0.00018 0.00001 -0.00003 0.00006 0.00000 0.00009 -0.00003 -0.00005 -0.00012 -0.00013 0.00095 0.00092 0.00095 0.00104 0.00101 0.00103 0.00004 0.00010 0.00006 0.00011 0.00017 0.00001 0.00012 -0.00004 -0.00020 -0.00024 -0.00002 -0.00006 0.00037 0.00015 0.00020 -0.00002 0.00002 0.00010 0.00006 0.00014 -0.00019 -0.00019 0.00005 0.00005 0.00001 -0.00004 -0.00007 -0.00012 -0.00005 0.00000 -0.00005 0.00000 -0.00027 -0.00022 -0.00025 -0.00020 -0.00016 -0.00013 -0.00018 -0.00015 0.00063 0.00058 0.00064 0.00072 0.00072 0.00069 0.00077 0.00077 0.00018 0.00016 -0.00040 -0.00037 -0.00040 -0.00038 -0.00035 -0.00038 3.69751 3.69533 3.57218 3.57317 2.62441 2.54952 2.79578 2.63392 2.06037 2.62420 2.85812 2.62852 2.05876 2.51821 2.06179 2.62700 2.54971 2.63337 2.05946 2.52274 2.62822 2.06250 2.62788 2.06215 2.06057 2.52464 2.51560 2.52467 2.05916 2.65269 2.65222 2.40372 2.83610 2.40406 2.83599 2.07235 2.08100 2.07996 2.07994 2.07236 2.08104 1.43992 1.60515 1.60894 1.63064 2.11665 2.17375 1.99277 2.06612 2.10792 2.10913 2.09382 2.07090 2.11847 2.06316 2.12824 2.09176 2.12714 2.13010 2.02593 1.99955 2.18305 2.09944 2.17511 1.98773 2.12032 2.07095 2.10737 2.10485 2.00319 2.18463 2.09447 2.08251 2.09466 2.10601 2.12472 2.02193 2.13654 2.07339 2.12105 2.08874 1.93622 1.95956 1.93613 1.87858 1.87102 1.87868 2.06346 2.06352 2.15621 2.17373 2.09659 2.01287 2.21615 2.17303 2.09707 2.01309 2.21642 1.96398 1.90115 1.90701 1.90663 1.91112 1.87165 1.90729 1.96393 1.90098 1.91111 1.87171 1.90652 3.23579 3.23958 3.18126 3.17509 -0.02293 -3.11304 -3.12687 0.06620 -0.01177 -3.10748 -3.11022 0.07726 -3.10681 0.00129 -3.08640 0.01552 -0.00286 3.13207 -3.13871 -0.00379 -3.08596 0.00684 0.05045 -3.13993 -0.07177 3.07598 3.07520 -0.06024 -0.00415 3.13654 -3.13908 0.00162 0.00708 -3.14119 -3.13358 0.00133 -1.03025 -3.13302 1.04732 2.11043 0.00766 -2.09519 -0.00323 3.13506 -3.13828 0.00000 3.08364 -0.00373 -0.05483 3.14098 -3.13652 -0.00145 -0.00152 3.13354 0.04114 3.13942 -3.09452 0.00376 -0.00220 3.13779 -3.13727 0.00272 3.09125 -0.04890 -0.00223 3.14081 0.00365 3.14098 -3.13633 0.00100 -0.00149 -3.13889 3.13857 0.00116 -3.13218 0.01282 0.01015 -3.12803 -3.13287 0.01246 0.00799 -3.12988 -0.01267 3.12566 -0.03919 2.07776 -2.16595 3.10551 -1.06072 0.97875 -0.02145 3.11657 -2.16623 -0.03932 2.07736 0.97876 3.10567 -1.06084 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.003057 0.000572 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.352815e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 38 38 38 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 Grimme-D2 -0.0268815965 PCM SMD-Coulomb. Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 0.000000 2.800632 0.000000 4.136244 1.388773 0.000000 4.703276 2.389876 1.393816 0.000000 4.233423 2.747622 2.409302 1.388664 0.000000 2.932775 2.325826 2.742487 2.385229 1.390954 0.000000 1.956632 1.349148 2.386285 2.752663 2.380798 1.332579 0.000000 4.952447 2.160324 1.090299 2.165581 3.402868 3.832587 3.372596 0.000000 5.083683 3.836407 3.409912 2.171626 1.089450 2.151769 3.356379 4.323161 0.000000 3.002475 3.288484 3.832119 3.393165 2.176151 1.091052 2.060193 4.921753 2.512186 0.000000 2.802807 1.479469 2.539246 3.785621 4.222210 3.626829 2.375714 2.799845 5.309123 4.434064 0.000000 4.140372 2.541360 3.057955 4.445845 5.200590 4.850040 3.687325 2.786233 6.281866 5.741030 1.390162 0.000000 1.955550 2.371930 3.682643 4.752922 4.855002 3.906753 2.579514 4.110263 5.893162 4.432994 1.349226 2.390021 0.000000 4.713878 3.789352 4.445935 5.829105 6.514915 6.019132 4.761491 4.147739 7.602926 6.811889 2.394228 1.393503 2.764030 0.000000 4.955244 2.801983 2.787092 4.149666 5.147969 5.091450 4.113387 2.153209 6.184056 6.086706 2.160838 1.089819 3.374816 2.162329 0.000000 2.934920 3.624536 4.846527 6.012772 6.185538 5.231462 3.909238 5.088640 7.227614 5.696882 2.324657 2.743050 1.334965 2.394044 3.832639 0.000000 4.233778 4.215729 5.192506 6.505393 6.940246 6.181854 4.853600 5.140135 8.020177 6.795921 2.741216 2.402985 2.380954 1.390813 3.396888 1.390614 0.000000 3.001806 4.430084 5.736052 6.802997 6.796846 5.694377 4.433286 6.082967 7.788005 5.973618 3.286659 3.832802 2.059928 3.402715 4.921886 1.091243 2.179783 0.000000 5.084695 5.303582 6.274743 7.594423 8.021091 7.224832 5.892716 6.177037 9.098039 7.788043 3.830959 3.403826 3.356907 2.170103 4.317202 2.150413 1.090405 2.515548 0.000000 6.213331 3.771148 2.500392 1.512451 2.530434 3.790118 4.264866 2.706471 2.776842 4.700231 5.039479 5.418752 6.136385 6.806580 4.855923 7.339196 7.667170 8.195835 8.740123 0.000000 6.759887 4.223890 2.924145 2.348691 3.440910 4.583446 4.892332 2.808508 3.732225 5.519275 5.315699 5.502076 6.474455 6.836540 4.836095 7.592493 7.787402 8.494952 8.826996 1.335987 0.000000 6.879232 4.753170 3.638424 2.363441 2.740483 4.130710 4.940867 4.008374 2.434362 4.819598 6.132871 6.655311 7.111752 8.048449 6.156545 8.375719 8.827641 9.155528 9.911937 1.331198 2.152794 0.000000 6.799359 4.231725 2.930927 2.348665 3.436003 4.584664 4.899346 2.822103 3.723228 5.520618 5.327262 5.484251 6.511968 6.827313 4.781972 7.629685 7.804702 8.546022 8.845923 1.335989 2.150683 2.152884 0.000000 3.224493 5.970796 7.229507 7.502097 6.624688 5.246196 4.867546 8.128622 7.126721 4.617473 5.974603 7.237132 4.870535 7.519992 8.134148 5.255874 6.635814 4.626723 7.140530 8.985666 9.610324 9.357602 9.672630 0.000000 4.314150 7.053244 8.297439 8.516269 7.573814 6.214389 5.925146 9.209527 7.995159 5.493812 7.057232 8.305603 5.928454 8.535304 9.215552 6.224818 7.586627 5.504106 8.011235 9.984130 10.621800 10.289078 10.689251 1.089660 0.000000 2.843180 5.619806 6.973148 7.500847 6.851231 5.469469 4.756388 7.745521 7.530750 5.098514 5.288881 6.418422 4.033956 6.491376 7.402966 4.133172 5.471741 3.362639 5.867837 9.011552 9.542440 9.572015 9.621407 1.403745 2.145874 0.000000 1.890306 4.522309 5.901634 6.575879 6.106461 4.773839 3.841916 6.600364 6.910864 4.644025 4.051922 5.150356 2.771146 5.238135 6.145040 2.910221 4.278810 2.276704 4.783635 8.080744 8.559434 8.764544 8.637037 2.369283 3.317067 1.271998 0.000000 2.843991 5.284621 6.410087 6.472513 5.459079 4.122823 4.030098 7.396425 5.852831 3.352419 5.622632 6.978942 4.757777 7.515580 7.749103 5.476806 6.858177 5.104879 7.539957 7.911122 8.608892 8.160671 8.643582 1.403493 2.145688 2.473356 2.903122 0.000000 1.890807 4.047542 5.142585 5.220963 4.268969 2.901267 2.767251 6.138830 4.772793 2.269034 4.523814 5.905350 3.841205 6.587004 6.602130 4.777921 6.108808 4.646548 6.914824 6.677315 7.379714 6.998714 7.395490 2.368782 3.316794 2.902351 2.752470 1.272183 0.000000 4.186403 6.867978 8.247124 8.885006 8.309526 6.936862 6.138318 8.932089 9.017907 6.598018 6.308250 7.267900 4.974757 7.071642 8.316109 4.685657 5.863630 3.689622 5.990138 10.394121 10.870155 11.013725 10.965507 2.517464 2.693703 1.500793 2.346006 3.832695 4.397940 0.000000 5.010477 7.767313 9.130500 9.668289 8.979826 7.592560 6.927125 9.870892 9.601737 7.121284 7.313292 8.322868 5.996990 8.163155 9.358792 5.773835 6.960226 4.785798 7.070650 11.177749 11.688992 11.709671 11.790220 2.633558 2.344127 2.171667 3.279093 4.036911 4.862002 1.096643 0.000000 4.463272 7.014037 8.400408 9.127742 8.640061 7.286853 6.397252 9.019746 9.399820 7.029597 6.320598 7.166879 4.986238 6.845680 8.230411 4.523357 5.587506 3.492164 5.606077 10.630246 11.152176 11.315943 11.077174 3.217479 3.438331 2.130050 2.647511 4.445220 4.889968 1.101224 1.791985 0.000000 4.453360 6.974207 8.341445 9.063033 8.586696 7.252186 6.370779 8.953345 9.343519 7.007787 6.294932 7.151905 4.966790 6.847797 8.212456 4.526718 5.600505 3.509538 5.636103 10.551439 10.897371 11.234394 11.165948 3.250680 3.482870 2.133994 2.620256 4.479025 4.914686 1.100662 1.794425 1.772721 0.000000 4.187100 6.302695 7.257420 7.049636 5.846088 4.673236 4.969199 8.307129 5.969261 3.676582 6.869666 8.251578 6.138754 8.898424 8.934011 6.943585 8.315522 6.604182 9.026623 8.374584 9.142902 8.388671 9.162799 2.517552 2.694060 3.832948 4.398700 1.500738 2.346268 5.028995 4.975075 5.676947 5.717322 0.000000 4.457109 6.300807 7.155766 6.840148 5.593255 4.521785 4.968959 8.219118 5.624370 3.498346 6.985513 8.357002 6.376318 9.085089 8.968756 7.261641 8.597282 7.012769 9.355299 8.103222 8.999856 8.039582 8.796963 3.250564 3.482942 4.478683 4.915120 2.134112 2.621160 5.716386 5.710832 6.212342 6.492045 1.100660 0.000000 5.011248 7.308254 8.312775 8.141140 6.942493 5.761470 5.991910 9.350384 7.048950 4.772765 7.770057 9.136593 6.928749 9.684183 9.874480 7.601004 8.988664 7.129296 9.613713 9.470846 10.228116 9.473627 10.254528 2.633856 2.344734 4.037451 4.862880 2.171586 3.279323 4.975280 4.683122 5.656150 5.711893 1.096643 1.794383 0.000000 4.460832 6.302468 7.140495 6.807885 5.557275 4.503140 4.971791 8.203650 5.573603 3.477337 7.004193 8.390985 6.390742 9.128707 9.005185 7.288459 8.637675 7.034719 9.401522 8.058329 8.743167 7.980239 8.969018 3.217690 3.438930 4.445921 4.890955 2.129930 2.647268 5.677844 5.656802 6.429889 6.214414 1.101238 1.772764 1.791967 0.000000 5.804417 4.690820 5.138731 6.531487 7.354060 6.978612 5.761390 4.638510 8.431952 7.820322 3.388096 2.157553 3.855465 1.091443 2.494354 3.391858 2.161874 4.323563 2.517542 7.343936 7.268350 8.634756 7.241647 8.586525 9.589486 7.521345 6.281461 8.605630 7.674540 8.013109 9.109274 7.731265 7.739795 9.988591 10.162153 10.773408 10.213722 0.000000 0.3407837 0.1321268 0.0970180 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. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 444 444 444 444 444 MxSgAt= 38 MxSgA2= 38. 1 open 1 1 1 -2559.02885547684 -2559.02885548 1 0.7538 2.545935099118e+03 -1.110745437306e+04 3.459204868433e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7526784325 LenY= 7526580473 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. 0.7538 Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 35.6880, EpsInf= 1.8069) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11703 words used for storage of precomputed grid. Two-electron integral symmetry not used. MDV= 7527202816 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 114 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=3 IntGTp=3. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 6.30D-14 1.00D-09 XBig12= 3.00D+02 6.71D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 6.30D-14 1.00D-09 XBig12= 2.40D+01 1.38D+00. 114 vectors produced by pass 2 Test12= 6.30D-14 1.00D-09 XBig12= 5.10D-01 1.18D-01. 114 vectors produced by pass 3 Test12= 6.30D-14 1.00D-09 XBig12= 8.74D-03 1.76D-02. 114 vectors produced by pass 4 Test12= 6.30D-14 1.00D-09 XBig12= 1.79D-04 3.60D-03. 114 vectors produced by pass 5 Test12= 6.30D-14 1.00D-09 XBig12= 2.18D-06 3.08D-04. 114 vectors produced by pass 6 Test12= 6.30D-14 1.00D-09 XBig12= 2.44D-08 1.94D-05. 88 vectors produced by pass 7 Test12= 6.30D-14 1.00D-09 XBig12= 2.49D-10 1.76D-06. 37 vectors produced by pass 8 Test12= 6.30D-14 1.00D-09 XBig12= 2.03D-12 1.38D-07. 3 vectors produced by pass 9 Test12= 6.30D-14 1.00D-09 XBig12= 2.24D-14 1.47D-08. 2 vectors produced by pass 10 Test12= 6.30D-14 1.00D-09 XBig12= 2.36D-16 1.43D-09. InvSVY: IOpt=1 It= 1 EMax= 8.69D-15 Solved reduced A of dimension 928 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 294.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 351.400 1.243 394.717 -0.860 6.385 136.297 263.780 -0.622 288.667 -0.612 4.362 126.520 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 Co C C C C C N H H H C C N C H C C H H C F F F C H C O C O C H H H C H H H H 59 13 13 13 13 13 14 1 1 1 13 13 14 13 1 13 13 1 1 13 19 19 19 13 1 13 17 13 17 13 1 1 1 13 1 1 1 1 0.46756 -0.00004 0.00015 -0.00041 -0.00020 -0.00085 -0.01605 -0.00006 -0.00003 -0.00005 0.00005 0.00005 -0.01685 -0.00033 -0.00006 -0.00074 -0.00026 -0.00007 -0.00003 0.00014 -0.00011 -0.00000 -0.00011 0.00132 0.00004 -0.00024 -0.00689 -0.00025 -0.00686 -0.00112 -0.00004 -0.00002 -0.00001 -0.00112 -0.00001 -0.00004 -0.00002 0.00003 494.63358 -0.04779 0.16551 -0.46562 -0.22145 -0.95192 -5.18658 -0.24764 -0.13793 -0.23801 0.06141 0.05835 -5.44337 -0.36598 -0.25318 -0.83337 -0.29253 -0.30741 -0.14655 0.15238 -0.44517 -0.00213 -0.45722 1.48866 0.18201 -0.26593 4.17919 -0.27758 4.15713 -1.26370 -0.19351 -0.09469 -0.04954 -1.26183 -0.05107 -0.19147 -0.09581 0.13993 176.49756 -0.01705 0.05906 -0.16615 -0.07902 -0.33967 -1.85070 -0.08836 -0.04922 -0.08493 0.02191 0.02082 -1.94233 -0.13059 -0.09034 -0.29737 -0.10438 -0.10969 -0.05229 0.05437 -0.15885 -0.00076 -0.16315 0.53119 0.06494 -0.09489 1.49124 -0.09905 1.48337 -0.45092 -0.06905 -0.03379 -0.01768 -0.45025 -0.01822 -0.06832 -0.03419 0.04993 164.99200 -0.01594 0.05521 -0.15531 -0.07387 -0.31753 -1.73006 -0.08260 -0.04601 -0.07939 0.02048 0.01946 -1.81571 -0.12208 -0.08445 -0.27798 -0.09758 -0.10254 -0.04888 0.05083 -0.14849 -0.00071 -0.15251 0.49656 0.06071 -0.08870 1.39403 -0.09259 1.38667 -0.42153 -0.06455 -0.03159 -0.01653 -0.42090 -0.01704 -0.06387 -0.03196 0.04668 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 -1.417022 0.011946 0.002287 0.002534 -0.000986 -0.000547 -0.000893 0.002225 -0.000517 -0.005562 0.011567 0.002456 -0.001217 0.002262 0.002204 -0.000745 -0.000906 -0.005539 -0.000500 0.000550 0.000100 0.000208 0.000066 0.009220 0.003536 0.008599 0.018168 0.008541 0.018220 0.001618 0.001409 0.000792 0.000719 0.001605 0.000714 0.001396 0.000758 0.000601 -1.533627 -0.003999 -0.001902 0.001571 0.001193 0.008431 0.002926 -0.001126 0.001526 0.010370 -0.004134 -0.001667 0.003182 0.001298 -0.001106 0.008082 0.001273 0.010351 0.001508 0.000079 0.000129 0.000308 0.000138 -0.006072 -0.001882 -0.001246 -0.022951 -0.001189 -0.022965 -0.000473 -0.000393 0.000699 0.000614 -0.000458 0.000627 -0.000379 0.000729 0.000117 2.950649 -0.007947 -0.000385 -0.004105 -0.000207 -0.007884 -0.002032 -0.001099 -0.001009 -0.004808 -0.007433 -0.000789 -0.001965 -0.003560 -0.001098 -0.007337 -0.000367 -0.004811 -0.001008 -0.000629 -0.000229 -0.000516 -0.000204 -0.003148 -0.001653 -0.007353 0.004784 -0.007352 0.004745 -0.001144 -0.001015 -0.001491 -0.001333 -0.001147 -0.001341 -0.001017 -0.001487 -0.000719 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 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AuxInfo=1/0/N:14,17,12,5,16,6,3,4,11,2,20,21,22,23,13,7;30,34,24,26,28,27,29;1/E:(12,13,14);(1,2)(4,5)(6,7);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15-1,16-1;3.3,4.3,5.3,6-1,7-1;/rA:38nCoC3C3C3C3C3NHHHC3C3NC3HC3C3HHCFFFC3HC3OC3OCHHHCHHHH/rB:;s2;s3;s4;s5;s1s2s6;s3;s5;s6;s2;s11;s1s11;s12;s12;s13;s14s16;s16;s17;s4;s20;s20;s20;;s24;s24;s1s26;s24;s1s28;s26;s30;s30;s30;s28;s34;s34;s34;s14;/rC:1.827,-.0062,-.0093;-.8745,-.7449,.0002;-2.0164,-1.5341,.0449;-1.8651,-2.9196,.0309;-.5952,-3.4782,-.0316;.4992,-2.6205,-.0699;.356,-1.2958,-.0521;-3.0064,-1.0804,.096;-.4399,-4.5564,-.0446;1.5242,-2.9916,-.1132;-.8761,.7345,.0116;-2.0205,1.5233,-.0138;.3566,1.282,.0419;-1.8771,2.9094,-.0057;-3.0102,1.0682,-.0457;.4974,2.6095,.0523;-.6012,3.4618,.0301;1.5239,2.979,.0779;-.4472,4.5413,.037;-3.1042,-3.7851,.086;-3.8104,-3.5377,1.1928;-2.8134,-5.084,.0752;-3.904,-3.5405,-.9558;5.0514,-.014,.0052;6.1411,-.0165,.0127;4.3896,1.2199,.105;3.1256,1.3614,.1183;4.3855,-1.2446,-.1044;3.1208,-1.3794,-.1342;5.1793,2.4925,.2013;6.2612,2.3151,.2229;4.9335,3.1314,-.6614;4.8783,3.039,1.1081;5.1698,-2.5211,-.1914;4.8789,-3.0649,-1.103;6.2528,-2.3491,-.1977;4.9088,-3.1597,.667;-2.7605,3.5499,-.0289;/R:/0/N:30,34,14,17,12,5,16,6,24,3,26,28,4,11,2,20,1,21,22,23,13,7,27,29/E:(1,2)(11,12)(18,19,20)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.4 Gaussian 16 25-Nov-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 108 C1[X(C16H14CoF3N2O2)] UwB97XD def2TZVPP SP #p wB97xD/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheck guess=read 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 0 368.1118095999998 AuxInfo=1/0/N:14,17,12,5,16,6,3,4,11,2,20,21,22,23,13,7;30,34,24,26,28,27,29;1/E:(12,13,14);(1,2)(4,5)(6,7);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15-1,16-1;3.3,4.3,5.3,6-1,7-1;/rA:38nCoC3C3C3C3C3NHHHC3C3NC3HC3C3HHCFFFC3HC3OC3OCHHHCHHHH/rB:;s2;s3;s4;s5;s1s2s6;s3;s5;s6;s2;s11;s1s11;s12;s12;s13;s14s16;s16;s17;s4;s20;s20;s20;;s24;s24;s1s26;s24;s1s28;s26;s30;s30;s30;s28;s34;s34;s34;s14;/rC:1.827,-.0062,-.0093;-.8745,-.7449,.0002;-2.0164,-1.5341,.0449;-1.8651,-2.9196,.0309;-.5952,-3.4782,-.0316;.4992,-2.6205,-.0699;.356,-1.2958,-.0521;-3.0064,-1.0804,.096;-.4399,-4.5564,-.0446;1.5242,-2.9916,-.1132;-.8761,.7345,.0116;-2.0205,1.5233,-.0138;.3566,1.282,.0419;-1.8771,2.9094,-.0057;-3.0102,1.0682,-.0457;.4974,2.6095,.0523;-.6012,3.4618,.0301;1.5239,2.979,.0779;-.4472,4.5413,.037;-3.1042,-3.7851,.086;-3.8104,-3.5377,1.1928;-2.8134,-5.084,.0752;-3.904,-3.5405,-.9558;5.0514,-.014,.0052;6.1411,-.0165,.0127;4.3896,1.2199,.105;3.1256,1.3614,.1183;4.3855,-1.2446,-.1044;3.1208,-1.3794,-.1342;5.1793,2.4925,.2013;6.2612,2.3151,.2229;4.9335,3.1314,-.6614;4.8783,3.039,1.1081;5.1698,-2.5211,-.1914;4.8789,-3.0649,-1.103;6.2528,-2.3491,-.1977;4.9088,-3.1597,.667;-2.7605,3.5499,-.0289;/R:/0/N:30,34,14,17,12,5,16,6,24,3,26,28,4,11,2,20,1,21,22,23,13,7,27,29/E:(1,2)(11,12)(18,19,20)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.4 chk=CoII_L_acac_opt1.chk Mem=57428MB NProc=16 #p wB97xD/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allc 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,25=1,30=1,70=32201,72=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 coments Redundant internal coordinates found in file. (old form). 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 59 12 12 12 12 12 14 1 1 1 12 12 14 12 1 12 12 1 1 12 19 19 19 12 1 12 16 12 16 12 1 1 1 12 1 1 1 1 58.9331978 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 18.9984032 18.9984032 18.9984032 12.0000000 1.0078250 12.0000000 15.9949146 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 7 0 0 0 0 0 2 1 1 1 0 0 2 0 1 0 0 1 1 0 1 1 1 0 1 0 0 0 0 0 1 1 1 0 1 1 1 1 25.3800000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 4.5500000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 6.7500000 6.7500000 6.7500000 3.6000000 1.0000000 3.6000000 5.6000000 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "CoII_L_acac_opt1.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1118 A 973 A 973 1541 1118 97 96 2543.3156063270 38 38 38 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 Grimme-D2 -0.0268815965 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 2.800632 0.000000 4.136244 1.388773 0.000000 4.703276 2.389876 1.393816 0.000000 4.233423 2.747622 2.409302 1.388664 0.000000 2.932775 2.325826 2.742487 2.385229 1.390954 0.000000 1.956632 1.349148 2.386285 2.752663 2.380798 1.332579 0.000000 4.952447 2.160324 1.090299 2.165581 3.402868 3.832587 3.372596 0.000000 5.083683 3.836407 3.409912 2.171626 1.089450 2.151769 3.356379 4.323161 0.000000 3.002475 3.288484 3.832119 3.393165 2.176151 1.091052 2.060193 4.921753 2.512186 0.000000 2.802807 1.479469 2.539246 3.785621 4.222210 3.626829 2.375714 2.799845 5.309123 4.434064 0.000000 4.140372 2.541360 3.057955 4.445845 5.200590 4.850040 3.687325 2.786233 6.281866 5.741030 1.390162 0.000000 1.955550 2.371930 3.682643 4.752922 4.855002 3.906753 2.579514 4.110263 5.893162 4.432994 1.349226 2.390021 0.000000 4.713878 3.789352 4.445935 5.829105 6.514915 6.019132 4.761491 4.147739 7.602926 6.811889 2.394228 1.393503 2.764030 0.000000 4.955244 2.801983 2.787092 4.149666 5.147969 5.091450 4.113387 2.153209 6.184056 6.086706 2.160838 1.089819 3.374816 2.162329 0.000000 2.934920 3.624536 4.846527 6.012772 6.185538 5.231462 3.909238 5.088640 7.227614 5.696882 2.324657 2.743050 1.334965 2.394044 3.832639 0.000000 4.233778 4.215729 5.192506 6.505393 6.940246 6.181854 4.853600 5.140135 8.020177 6.795921 2.741216 2.402985 2.380954 1.390813 3.396888 1.390614 0.000000 3.001806 4.430084 5.736052 6.802997 6.796846 5.694377 4.433286 6.082967 7.788005 5.973618 3.286659 3.832802 2.059928 3.402715 4.921886 1.091243 2.179783 0.000000 5.084695 5.303582 6.274743 7.594423 8.021091 7.224832 5.892716 6.177037 9.098039 7.788043 3.830959 3.403826 3.356907 2.170103 4.317202 2.150413 1.090405 2.515548 0.000000 6.213331 3.771148 2.500392 1.512451 2.530434 3.790118 4.264866 2.706471 2.776842 4.700231 5.039479 5.418752 6.136385 6.806580 4.855923 7.339196 7.667170 8.195835 8.740123 0.000000 6.759887 4.223890 2.924145 2.348691 3.440910 4.583446 4.892332 2.808508 3.732225 5.519275 5.315699 5.502076 6.474455 6.836540 4.836095 7.592493 7.787402 8.494952 8.826996 1.335987 0.000000 6.879232 4.753170 3.638424 2.363441 2.740483 4.130710 4.940867 4.008374 2.434362 4.819598 6.132871 6.655311 7.111752 8.048449 6.156545 8.375719 8.827641 9.155528 9.911937 1.331198 2.152794 0.000000 6.799359 4.231725 2.930927 2.348665 3.436003 4.584664 4.899346 2.822103 3.723228 5.520618 5.327262 5.484251 6.511968 6.827313 4.781972 7.629685 7.804702 8.546022 8.845923 1.335989 2.150683 2.152884 0.000000 3.224493 5.970796 7.229507 7.502097 6.624688 5.246196 4.867546 8.128622 7.126721 4.617473 5.974603 7.237132 4.870535 7.519992 8.134148 5.255874 6.635814 4.626723 7.140530 8.985666 9.610324 9.357602 9.672630 0.000000 4.314150 7.053244 8.297439 8.516269 7.573814 6.214389 5.925146 9.209527 7.995159 5.493812 7.057232 8.305603 5.928454 8.535304 9.215552 6.224818 7.586627 5.504106 8.011235 9.984130 10.621800 10.289078 10.689251 1.089660 0.000000 2.843180 5.619806 6.973148 7.500847 6.851231 5.469469 4.756388 7.745521 7.530750 5.098514 5.288881 6.418422 4.033956 6.491376 7.402966 4.133172 5.471741 3.362639 5.867837 9.011552 9.542440 9.572015 9.621407 1.403745 2.145874 0.000000 1.890306 4.522309 5.901634 6.575879 6.106461 4.773839 3.841916 6.600364 6.910864 4.644025 4.051922 5.150356 2.771146 5.238135 6.145040 2.910221 4.278810 2.276704 4.783635 8.080744 8.559434 8.764544 8.637037 2.369283 3.317067 1.271998 0.000000 2.843991 5.284621 6.410087 6.472513 5.459079 4.122823 4.030098 7.396425 5.852831 3.352419 5.622632 6.978942 4.757777 7.515580 7.749103 5.476806 6.858177 5.104879 7.539957 7.911122 8.608892 8.160671 8.643582 1.403493 2.145688 2.473356 2.903122 0.000000 1.890807 4.047542 5.142585 5.220963 4.268969 2.901267 2.767251 6.138830 4.772793 2.269034 4.523814 5.905350 3.841205 6.587004 6.602130 4.777921 6.108808 4.646548 6.914824 6.677315 7.379714 6.998714 7.395490 2.368782 3.316794 2.902351 2.752470 1.272183 0.000000 4.186403 6.867978 8.247124 8.885006 8.309526 6.936862 6.138318 8.932089 9.017907 6.598018 6.308250 7.267900 4.974757 7.071642 8.316109 4.685657 5.863630 3.689622 5.990138 10.394121 10.870155 11.013725 10.965507 2.517464 2.693703 1.500793 2.346006 3.832695 4.397940 0.000000 5.010477 7.767313 9.130500 9.668289 8.979826 7.592560 6.927125 9.870892 9.601737 7.121284 7.313292 8.322868 5.996990 8.163155 9.358792 5.773835 6.960226 4.785798 7.070650 11.177749 11.688992 11.709671 11.790220 2.633558 2.344127 2.171667 3.279093 4.036911 4.862002 1.096643 0.000000 4.463272 7.014037 8.400408 9.127742 8.640061 7.286853 6.397252 9.019746 9.399820 7.029597 6.320598 7.166879 4.986238 6.845680 8.230411 4.523357 5.587506 3.492164 5.606077 10.630246 11.152176 11.315943 11.077174 3.217479 3.438331 2.130050 2.647511 4.445220 4.889968 1.101224 1.791985 0.000000 4.453360 6.974207 8.341445 9.063033 8.586696 7.252186 6.370779 8.953345 9.343519 7.007787 6.294932 7.151905 4.966790 6.847797 8.212456 4.526718 5.600505 3.509538 5.636103 10.551439 10.897371 11.234394 11.165948 3.250680 3.482870 2.133994 2.620256 4.479025 4.914686 1.100662 1.794425 1.772721 0.000000 4.187100 6.302695 7.257420 7.049636 5.846088 4.673236 4.969199 8.307129 5.969261 3.676582 6.869666 8.251578 6.138754 8.898424 8.934011 6.943585 8.315522 6.604182 9.026623 8.374584 9.142902 8.388671 9.162799 2.517552 2.694060 3.832948 4.398700 1.500738 2.346268 5.028995 4.975075 5.676947 5.717322 0.000000 4.457109 6.300807 7.155766 6.840148 5.593255 4.521785 4.968959 8.219118 5.624370 3.498346 6.985513 8.357002 6.376318 9.085089 8.968756 7.261641 8.597282 7.012769 9.355299 8.103222 8.999856 8.039582 8.796963 3.250564 3.482942 4.478683 4.915120 2.134112 2.621160 5.716386 5.710832 6.212342 6.492045 1.100660 0.000000 5.011248 7.308254 8.312775 8.141140 6.942493 5.761470 5.991910 9.350384 7.048950 4.772765 7.770057 9.136593 6.928749 9.684183 9.874480 7.601004 8.988664 7.129296 9.613713 9.470846 10.228116 9.473627 10.254528 2.633856 2.344734 4.037451 4.862880 2.171586 3.279323 4.975280 4.683122 5.656150 5.711893 1.096643 1.794383 0.000000 4.460832 6.302468 7.140495 6.807885 5.557275 4.503140 4.971791 8.203650 5.573603 3.477337 7.004193 8.390985 6.390742 9.128707 9.005185 7.288459 8.637675 7.034719 9.401522 8.058329 8.743167 7.980239 8.969018 3.217690 3.438930 4.445921 4.890955 2.129930 2.647268 5.677844 5.656802 6.429889 6.214414 1.101238 1.772764 1.791967 0.000000 5.804417 4.690820 5.138731 6.531487 7.354060 6.978612 5.761390 4.638510 8.431952 7.820322 3.388096 2.157553 3.855465 1.091443 2.494354 3.391858 2.161874 4.323563 2.517542 7.343936 7.268350 8.634756 7.241647 8.586525 9.589486 7.521345 6.281461 8.605630 7.674540 8.013109 9.109274 7.731265 7.739795 9.988591 10.162153 10.773408 10.213722 0.000000 C16H14CoF3N2O2(1+,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 0 368.1118095999998 AuxInfo=1/0/N:14,17,12,5,16,6,3,4,11,2,20,21,22,23,13,7;30,34,24,26,28,27,29;1/E:(12,13,14);(1,2)(4,5)(6,7);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15-1,16-1;3.3,4.3,5.3,6-1,7-1;/rA:38nCoC3C3C3C3C3NHHHC3C3NC3HC3C3HHCFFFC3HC3OC3OCHHHCHHHH/rB:;s2;s3;s4;s5;s1s2s6;s3;s5;s6;s2;s11;s1s11;s12;s12;s13;s14s16;s16;s17;s4;s20;s20;s20;;s24;s24;s1s26;s24;s1s28;s26;s30;s30;s30;s28;s34;s34;s34;s14;/rC:1.4256,-.0763,-.0188;-1.2738,.6699,-.0334;-2.6588,.5762,.0067;-3.2371,-.692,.0113;-2.4311,-1.8221,-.0288;-1.0519,-1.6451,-.0641;-.4977,-.4333,-.064;-3.2779,1.473,.0402;-2.8488,-2.8283,-.027;-.3605,-2.4887,-.0904;-.5188,1.9422,-.04;-1.0989,3.2046,-.0889;.8205,1.7831,-.0012;-.267,4.3225,-.0958;-2.182,3.3189,-.1274;1.6201,2.8521,-.005;1.1118,4.1457,-.051;2.691,2.6453,.0286;1.796,4.9947,-.0552;-4.7448,-.8014,.0617;-5.23,-.2094,1.1567;-5.1589,-2.0665,.0701;-5.3025,-.1998,-.9927;4.1926,-1.731,.0354;5.1278,-2.29,.0562;4.2543,-.3307,.1121;3.2403,.4373,.1082;2.9916,-2.4498,-.0676;1.8359,-1.9198,-.1112;5.5832,.3609,.2027;6.4222,-.3443,.2397;5.7024,1.0211,-.6706;5.6,.9994,1.0991;3.0134,-3.9491,-.1295;2.4893,-4.283,-1.038;4.0321,-4.3551,-.1246;2.4588,-4.3502,.7332;-.6985,5.3241,-.1375;/R:/0/N:30,34,14,17,12,5,16,6,24,3,26,28,4,11,2,20,1,21,22,23,13,7,27,29/E:(1,2)(11,12)(18,19,20)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.4 0.3407837 0.1321268 0.0970180 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 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= 1077 1077 1077 1077 1077 MxSgAt= 38 MxSgA2= 38. 1 open 1 1 1 -2559.92740573489 -2560.00098370434 -0.073577969448 -2560.52845317862 -0.527469474276 -2560.53046677124 -0.002013592627 -2560.53083618246 -0.000369411222 -2560.53090459067 -0.000068408203 -2560.53095860116 -0.000054010492 -2560.53096240596 -0.000003804798 -2560.53096295316 -0.000000547201 -2560.53096310478 -0.000000151618 -2560.53096323024 -0.000000125463 -2560.53096336999 -0.000000139750 -2560.53096350640 -0.000000136406 -2560.53096355623 -0.000000049833 -2560.53096356886 -0.000000012636 -2560.53096357882 -0.000000009955 -2560.53096358964 -0.000000010823 -2560.53096361160 -0.000000021961 -2560.53096364189 -0.000000030284 -2560.53096365670 -0.000000014817 -2560.53096365894 -0.000000002240 -2560.53096365911 -0.000000000168 -2560.53096365920 -0.000000000085 -2560.53096365917 0.000000000022 -2560.53096365935 -0.000000000174 -2560.53096365959 -0.000000000242 -2560.53096365954 0.000000000052 -2560.53096365959 -0.000000000053 -2560.53096365961 -0.000000000015 -2560.53096366 29 0.7542 2.552765555149e+03 -1.111740162509e+04 3.460819556037e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7524674826 LenY= 7523423784 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. 0.7542 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 Co C C C C C N H H H C C N C H C C H H C F F F C H C O C O C H H H C H H H H 59 13 13 13 13 13 14 1 1 1 13 13 14 13 1 13 13 1 1 13 19 19 19 13 1 13 17 13 17 13 1 1 1 13 1 1 1 1 0.40789 0.00020 -0.00000 -0.00012 -0.00028 -0.00051 -0.01264 -0.00007 -0.00004 -0.00005 0.00024 -0.00004 -0.01323 -0.00009 -0.00007 -0.00046 -0.00031 -0.00007 -0.00004 0.00010 -0.00008 0.00000 -0.00008 0.00122 0.00004 -0.00008 -0.00400 -0.00009 -0.00399 -0.00091 -0.00005 -0.00003 -0.00002 -0.00091 -0.00002 -0.00005 -0.00003 0.00003 431.51662 0.22636 -0.00238 -0.13245 -0.31076 -0.57887 -4.08501 -0.29561 -0.16640 -0.24395 0.26794 -0.04840 -4.27449 -0.09895 -0.30657 -0.51631 -0.34596 -0.31615 -0.17673 0.11516 -0.31992 0.01000 -0.32712 1.37708 0.19681 -0.09019 2.42228 -0.10376 2.41674 -1.02534 -0.24228 -0.12689 -0.07917 -1.02262 -0.08007 -0.24006 -0.12881 0.13562 153.97586 0.08077 -0.00085 -0.04726 -0.11089 -0.20655 -1.45763 -0.10548 -0.05938 -0.08705 0.09561 -0.01727 -1.52525 -0.03531 -0.10939 -0.18423 -0.12345 -0.11281 -0.06306 0.04109 -0.11415 0.00357 -0.11672 0.49138 0.07023 -0.03218 0.86433 -0.03702 0.86235 -0.36587 -0.08645 -0.04528 -0.02825 -0.36490 -0.02857 -0.08566 -0.04596 0.04839 143.93845 0.07551 -0.00079 -0.04418 -0.10366 -0.19309 -1.36261 -0.09860 -0.05551 -0.08137 0.08937 -0.01614 -1.42582 -0.03301 -0.10226 -0.17222 -0.11540 -0.10546 -0.05895 0.03841 -0.10671 0.00333 -0.10912 0.45934 0.06565 -0.03008 0.80798 -0.03461 0.80614 -0.34202 -0.08082 -0.04232 -0.02641 -0.34111 -0.02671 -0.08007 -0.04297 0.04524 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 -1.414095 0.013092 0.002640 0.004093 0.001290 0.007653 0.007265 0.001994 0.001174 0.000179 0.002082 -0.000212 -0.008761 0.000346 0.000671 -0.004119 -0.002188 -0.002983 -0.001150 0.001180 0.000499 0.000842 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 AIMARA 2025-11-25T00:00:00.000 0 coments 1 2 Version=ES64L-G16RevC.02 State=2-A HF=-2560.5309637 S2=0.754221 S2-1=0. S2A=0.750012 RMSD=3.514e-09 Dipole=0.336122,2.0698467,-0.0563287 Quadrupole=10.5878062,11.0254905,-21.6132967,-9.6799318,0.1867385,0.4748222 PG=C01 [X(C16H14Co1F3N2O2)] 0 1.8269791257 -0.0062393161 -0.0093084766 0 -0.8744576314 -0.7449456376 0.0002488055 0 -2.0163528479 -1.5341060371 0.0448760243 0 -1.8650948667 -2.9196195826 0.0308569516 0 -0.5952420225 -3.4781585846 -0.0315536006 0 0.499157941 -2.6205052968 -0.0699256092 0 0.3560187007 -1.2957564216 -0.0520672635 0 -3.0064346303 -1.0803683734 0.0959829299 0 -0.4398841254 -4.5563950803 -0.0446458291 0 1.5242447956 -2.9916043189 -0.1132466148 0 -0.8760980055 0.7344789939 0.0115750813 0 -2.0205158022 1.5232832764 -0.0138180557 0 0.3566477153 1.2820470113 0.0418633417 0 -1.8770621978 2.9093588378 -0.0056768402 0 -3.0102469431 1.0681741557 -0.0456538818 0 0.4974231202 2.6095275943 0.0523474104 0 -0.6011790905 3.4618110654 0.0301064627 0 1.5239136308 2.9789546404 0.0779061279 0 -0.4472459362 4.541273856 0.03703701 0 -3.1042431707 -3.7850532855 0.0860270933 0 -3.8103953235 -3.5376632123 1.192827979 0 -2.8133536133 -5.0840353238 0.0751677083 0 -3.9040138234 -3.5405179451 -0.9558150093 0 5.0514294955 -0.0140233953 0.0052473633 0 6.1410610048 -0.01652193 0.0126948765 0 4.3896302083 1.2199004864 0.1050173193 0 3.1256013688 1.3614425306 0.1182934673 0 4.385451766 -1.2445688238 -0.1044134825 0 3.1207860609 -1.3794208707 -0.1341612174 0 5.179251057 2.4925404319 0.2012746205 0 6.2612205918 2.3150633672 0.222939248 0 4.933525727 3.131436064 -0.6613524669 0 4.8783096047 3.0389561089 1.1080933621 0 5.1697573822 -2.5210918871 -0.1914039518 0 4.8788516327 -3.0649444998 -1.1030242032 0 6.2528148918 -2.3491225719 -0.1976872186 0 4.9087546239 -3.1597058291 0.6669525876 0 -2.7604511444 3.5499318531 -0.0288610595 Gaussian 16 25-Nov-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 108 C1[X(C16H14CoF3N2O2)] UM06L def2TZVPP SP #p M06L/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheck guess=read 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 0 368.1118095999998 AuxInfo=1/0/N:14,17,12,5,16,6,3,4,11,2,20,21,22,23,13,7;30,34,24,26,28,27,29;1/E:(12,13,14);(1,2)(4,5)(6,7);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15-1,16-1;3.3,4.3,5.3,6-1,7-1;/rA:38nCoC3C3C3C3C3NHHHC3C3NC3HC3C3HHCFFFC3HC3OC3OCHHHCHHHH/rB:;s2;s3;s4;s5;s1s2s6;s3;s5;s6;s2;s11;s1s11;s12;s12;s13;s14s16;s16;s17;s4;s20;s20;s20;;s24;s24;s1s26;s24;s1s28;s26;s30;s30;s30;s28;s34;s34;s34;s14;/rC:1.827,-.0062,-.0093;-.8745,-.7449,.0002;-2.0164,-1.5341,.0449;-1.8651,-2.9196,.0309;-.5952,-3.4782,-.0316;.4992,-2.6205,-.0699;.356,-1.2958,-.0521;-3.0064,-1.0804,.096;-.4399,-4.5564,-.0446;1.5242,-2.9916,-.1132;-.8761,.7345,.0116;-2.0205,1.5233,-.0138;.3566,1.282,.0419;-1.8771,2.9094,-.0057;-3.0102,1.0682,-.0457;.4974,2.6095,.0523;-.6012,3.4618,.0301;1.5239,2.979,.0779;-.4472,4.5413,.037;-3.1042,-3.7851,.086;-3.8104,-3.5377,1.1928;-2.8134,-5.084,.0752;-3.904,-3.5405,-.9558;5.0514,-.014,.0052;6.1411,-.0165,.0127;4.3896,1.2199,.105;3.1256,1.3614,.1183;4.3855,-1.2446,-.1044;3.1208,-1.3794,-.1342;5.1793,2.4925,.2013;6.2612,2.3151,.2229;4.9335,3.1314,-.6614;4.8783,3.039,1.1081;5.1698,-2.5211,-.1914;4.8789,-3.0649,-1.103;6.2528,-2.3491,-.1977;4.9088,-3.1597,.667;-2.7605,3.5499,-.0289;/R:/0/N:30,34,14,17,12,5,16,6,24,3,26,28,4,11,2,20,1,21,22,23,13,7,27,29/E:(1,2)(11,12)(18,19,20)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.4 chk=CoII_L_acac_opt1.chk Mem=57428MB NProc=16 #p M06L/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allche 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,25=1,30=1,70=32201,72=2,74=-53,116=-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 coments Redundant internal coordinates found in file. (old form). 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 59 12 12 12 12 12 14 1 1 1 12 12 14 12 1 12 12 1 1 12 19 19 19 12 1 12 16 12 16 12 1 1 1 12 1 1 1 1 58.9331978 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 18.9984032 18.9984032 18.9984032 12.0000000 1.0078250 12.0000000 15.9949146 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 7 0 0 0 0 0 2 1 1 1 0 0 2 0 1 0 0 1 1 0 1 1 1 0 1 0 0 0 0 0 1 1 1 0 1 1 1 1 25.3800000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 4.5500000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 6.7500000 6.7500000 6.7500000 3.6000000 1.0000000 3.6000000 5.6000000 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "CoII_L_acac_opt1.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1118 A 973 A 973 1541 1118 97 96 2543.3156063270 38 38 38 1.00e+00 60 F IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 2.800632 0.000000 4.136244 1.388773 0.000000 4.703276 2.389876 1.393816 0.000000 4.233423 2.747622 2.409302 1.388664 0.000000 2.932775 2.325826 2.742487 2.385229 1.390954 0.000000 1.956632 1.349148 2.386285 2.752663 2.380798 1.332579 0.000000 4.952447 2.160324 1.090299 2.165581 3.402868 3.832587 3.372596 0.000000 5.083683 3.836407 3.409912 2.171626 1.089450 2.151769 3.356379 4.323161 0.000000 3.002475 3.288484 3.832119 3.393165 2.176151 1.091052 2.060193 4.921753 2.512186 0.000000 2.802807 1.479469 2.539246 3.785621 4.222210 3.626829 2.375714 2.799845 5.309123 4.434064 0.000000 4.140372 2.541360 3.057955 4.445845 5.200590 4.850040 3.687325 2.786233 6.281866 5.741030 1.390162 0.000000 1.955550 2.371930 3.682643 4.752922 4.855002 3.906753 2.579514 4.110263 5.893162 4.432994 1.349226 2.390021 0.000000 4.713878 3.789352 4.445935 5.829105 6.514915 6.019132 4.761491 4.147739 7.602926 6.811889 2.394228 1.393503 2.764030 0.000000 4.955244 2.801983 2.787092 4.149666 5.147969 5.091450 4.113387 2.153209 6.184056 6.086706 2.160838 1.089819 3.374816 2.162329 0.000000 2.934920 3.624536 4.846527 6.012772 6.185538 5.231462 3.909238 5.088640 7.227614 5.696882 2.324657 2.743050 1.334965 2.394044 3.832639 0.000000 4.233778 4.215729 5.192506 6.505393 6.940246 6.181854 4.853600 5.140135 8.020177 6.795921 2.741216 2.402985 2.380954 1.390813 3.396888 1.390614 0.000000 3.001806 4.430084 5.736052 6.802997 6.796846 5.694377 4.433286 6.082967 7.788005 5.973618 3.286659 3.832802 2.059928 3.402715 4.921886 1.091243 2.179783 0.000000 5.084695 5.303582 6.274743 7.594423 8.021091 7.224832 5.892716 6.177037 9.098039 7.788043 3.830959 3.403826 3.356907 2.170103 4.317202 2.150413 1.090405 2.515548 0.000000 6.213331 3.771148 2.500392 1.512451 2.530434 3.790118 4.264866 2.706471 2.776842 4.700231 5.039479 5.418752 6.136385 6.806580 4.855923 7.339196 7.667170 8.195835 8.740123 0.000000 6.759887 4.223890 2.924145 2.348691 3.440910 4.583446 4.892332 2.808508 3.732225 5.519275 5.315699 5.502076 6.474455 6.836540 4.836095 7.592493 7.787402 8.494952 8.826996 1.335987 0.000000 6.879232 4.753170 3.638424 2.363441 2.740483 4.130710 4.940867 4.008374 2.434362 4.819598 6.132871 6.655311 7.111752 8.048449 6.156545 8.375719 8.827641 9.155528 9.911937 1.331198 2.152794 0.000000 6.799359 4.231725 2.930927 2.348665 3.436003 4.584664 4.899346 2.822103 3.723228 5.520618 5.327262 5.484251 6.511968 6.827313 4.781972 7.629685 7.804702 8.546022 8.845923 1.335989 2.150683 2.152884 0.000000 3.224493 5.970796 7.229507 7.502097 6.624688 5.246196 4.867546 8.128622 7.126721 4.617473 5.974603 7.237132 4.870535 7.519992 8.134148 5.255874 6.635814 4.626723 7.140530 8.985666 9.610324 9.357602 9.672630 0.000000 4.314150 7.053244 8.297439 8.516269 7.573814 6.214389 5.925146 9.209527 7.995159 5.493812 7.057232 8.305603 5.928454 8.535304 9.215552 6.224818 7.586627 5.504106 8.011235 9.984130 10.621800 10.289078 10.689251 1.089660 0.000000 2.843180 5.619806 6.973148 7.500847 6.851231 5.469469 4.756388 7.745521 7.530750 5.098514 5.288881 6.418422 4.033956 6.491376 7.402966 4.133172 5.471741 3.362639 5.867837 9.011552 9.542440 9.572015 9.621407 1.403745 2.145874 0.000000 1.890306 4.522309 5.901634 6.575879 6.106461 4.773839 3.841916 6.600364 6.910864 4.644025 4.051922 5.150356 2.771146 5.238135 6.145040 2.910221 4.278810 2.276704 4.783635 8.080744 8.559434 8.764544 8.637037 2.369283 3.317067 1.271998 0.000000 2.843991 5.284621 6.410087 6.472513 5.459079 4.122823 4.030098 7.396425 5.852831 3.352419 5.622632 6.978942 4.757777 7.515580 7.749103 5.476806 6.858177 5.104879 7.539957 7.911122 8.608892 8.160671 8.643582 1.403493 2.145688 2.473356 2.903122 0.000000 1.890807 4.047542 5.142585 5.220963 4.268969 2.901267 2.767251 6.138830 4.772793 2.269034 4.523814 5.905350 3.841205 6.587004 6.602130 4.777921 6.108808 4.646548 6.914824 6.677315 7.379714 6.998714 7.395490 2.368782 3.316794 2.902351 2.752470 1.272183 0.000000 4.186403 6.867978 8.247124 8.885006 8.309526 6.936862 6.138318 8.932089 9.017907 6.598018 6.308250 7.267900 4.974757 7.071642 8.316109 4.685657 5.863630 3.689622 5.990138 10.394121 10.870155 11.013725 10.965507 2.517464 2.693703 1.500793 2.346006 3.832695 4.397940 0.000000 5.010477 7.767313 9.130500 9.668289 8.979826 7.592560 6.927125 9.870892 9.601737 7.121284 7.313292 8.322868 5.996990 8.163155 9.358792 5.773835 6.960226 4.785798 7.070650 11.177749 11.688992 11.709671 11.790220 2.633558 2.344127 2.171667 3.279093 4.036911 4.862002 1.096643 0.000000 4.463272 7.014037 8.400408 9.127742 8.640061 7.286853 6.397252 9.019746 9.399820 7.029597 6.320598 7.166879 4.986238 6.845680 8.230411 4.523357 5.587506 3.492164 5.606077 10.630246 11.152176 11.315943 11.077174 3.217479 3.438331 2.130050 2.647511 4.445220 4.889968 1.101224 1.791985 0.000000 4.453360 6.974207 8.341445 9.063033 8.586696 7.252186 6.370779 8.953345 9.343519 7.007787 6.294932 7.151905 4.966790 6.847797 8.212456 4.526718 5.600505 3.509538 5.636103 10.551439 10.897371 11.234394 11.165948 3.250680 3.482870 2.133994 2.620256 4.479025 4.914686 1.100662 1.794425 1.772721 0.000000 4.187100 6.302695 7.257420 7.049636 5.846088 4.673236 4.969199 8.307129 5.969261 3.676582 6.869666 8.251578 6.138754 8.898424 8.934011 6.943585 8.315522 6.604182 9.026623 8.374584 9.142902 8.388671 9.162799 2.517552 2.694060 3.832948 4.398700 1.500738 2.346268 5.028995 4.975075 5.676947 5.717322 0.000000 4.457109 6.300807 7.155766 6.840148 5.593255 4.521785 4.968959 8.219118 5.624370 3.498346 6.985513 8.357002 6.376318 9.085089 8.968756 7.261641 8.597282 7.012769 9.355299 8.103222 8.999856 8.039582 8.796963 3.250564 3.482942 4.478683 4.915120 2.134112 2.621160 5.716386 5.710832 6.212342 6.492045 1.100660 0.000000 5.011248 7.308254 8.312775 8.141140 6.942493 5.761470 5.991910 9.350384 7.048950 4.772765 7.770057 9.136593 6.928749 9.684183 9.874480 7.601004 8.988664 7.129296 9.613713 9.470846 10.228116 9.473627 10.254528 2.633856 2.344734 4.037451 4.862880 2.171586 3.279323 4.975280 4.683122 5.656150 5.711893 1.096643 1.794383 0.000000 4.460832 6.302468 7.140495 6.807885 5.557275 4.503140 4.971791 8.203650 5.573603 3.477337 7.004193 8.390985 6.390742 9.128707 9.005185 7.288459 8.637675 7.034719 9.401522 8.058329 8.743167 7.980239 8.969018 3.217690 3.438930 4.445921 4.890955 2.129930 2.647268 5.677844 5.656802 6.429889 6.214414 1.101238 1.772764 1.791967 0.000000 5.804417 4.690820 5.138731 6.531487 7.354060 6.978612 5.761390 4.638510 8.431952 7.820322 3.388096 2.157553 3.855465 1.091443 2.494354 3.391858 2.161874 4.323563 2.517542 7.343936 7.268350 8.634756 7.241647 8.586525 9.589486 7.521345 6.281461 8.605630 7.674540 8.013109 9.109274 7.731265 7.739795 9.988591 10.162153 10.773408 10.213722 0.000000 C16H14CoF3N2O2(1+,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 0 368.1118095999998 AuxInfo=1/0/N:14,17,12,5,16,6,3,4,11,2,20,21,22,23,13,7;30,34,24,26,28,27,29;1/E:(12,13,14);(1,2)(4,5)(6,7);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15-1,16-1;3.3,4.3,5.3,6-1,7-1;/rA:38nCoC3C3C3C3C3NHHHC3C3NC3HC3C3HHCFFFC3HC3OC3OCHHHCHHHH/rB:;s2;s3;s4;s5;s1s2s6;s3;s5;s6;s2;s11;s1s11;s12;s12;s13;s14s16;s16;s17;s4;s20;s20;s20;;s24;s24;s1s26;s24;s1s28;s26;s30;s30;s30;s28;s34;s34;s34;s14;/rC:1.4256,-.0763,-.0188;-1.2738,.6699,-.0334;-2.6588,.5762,.0067;-3.2371,-.692,.0113;-2.4311,-1.8221,-.0288;-1.0519,-1.6451,-.0641;-.4977,-.4333,-.064;-3.2779,1.473,.0402;-2.8488,-2.8283,-.027;-.3605,-2.4887,-.0904;-.5188,1.9422,-.04;-1.0989,3.2046,-.0889;.8205,1.7831,-.0012;-.267,4.3225,-.0958;-2.182,3.3189,-.1274;1.6201,2.8521,-.005;1.1118,4.1457,-.051;2.691,2.6453,.0286;1.796,4.9947,-.0552;-4.7448,-.8014,.0617;-5.23,-.2094,1.1567;-5.1589,-2.0665,.0701;-5.3025,-.1998,-.9927;4.1926,-1.731,.0354;5.1278,-2.29,.0562;4.2543,-.3307,.1121;3.2403,.4373,.1082;2.9916,-2.4498,-.0676;1.8359,-1.9198,-.1112;5.5832,.3609,.2027;6.4222,-.3443,.2397;5.7024,1.0211,-.6706;5.6,.9994,1.0991;3.0134,-3.9491,-.1295;2.4893,-4.283,-1.038;4.0321,-4.3551,-.1246;2.4588,-4.3502,.7332;-.6985,5.3241,-.1375;/R:/0/N:30,34,14,17,12,5,16,6,24,3,26,28,4,11,2,20,1,21,22,23,13,7,27,29/E:(1,2)(11,12)(18,19,20)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.4 0.3407837 0.1321268 0.0970180 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 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= 1077 1077 1077 1077 1077 MxSgAt= 38 MxSgA2= 38. 1 open 1 1 1 -2560.64340049882 -2560.66269210433 -0.019291605513 -2560.67613343250 -0.013441328173 -2560.67963735788 -0.003503925382 -2560.68160823581 -0.001970877925 -2560.68233349056 -0.000725254755 -2560.68237436879 -0.000040878224 -2560.68237849167 -0.000004122878 -2560.68237924432 -0.000000752653 -2560.68237961389 -0.000000369572 -2560.68237969414 -0.000000080254 -2560.68237974054 -0.000000046400 -2560.68237977075 -0.000000030208 -2560.68237980294 -0.000000032187 -2560.68237982970 -0.000000026758 -2560.68237984141 -0.000000011715 -2560.68237984414 -0.000000002725 -2560.68237984482 -0.000000000682 -2560.68237984511 -0.000000000292 -2560.68237984514 -0.000000000032 -2560.68237984505 0.000000000090 -2560.68237985 21 0.7682 2.554099103084e+03 -1.111892678925e+04 3.460832874479e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7524674826 LenY= 7523423784 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. 0.7682 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 Co C C C C C N H H H C C N C H C C H H C F F F C H C O C O C H H H C H H H H 59 13 13 13 13 13 14 1 1 1 13 13 14 13 1 13 13 1 1 13 19 19 19 13 1 13 17 13 17 13 1 1 1 13 1 1 1 1 0.71061 -0.00065 0.00063 -0.00148 -0.00021 -0.00186 -0.01421 -0.00019 -0.00008 -0.00013 -0.00041 0.00039 -0.01501 -0.00102 -0.00019 -0.00159 -0.00034 -0.00019 -0.00010 0.00057 -0.00039 0.00003 -0.00040 0.00205 0.00006 -0.00010 -0.00145 -0.00013 -0.00140 -0.00247 -0.00016 -0.00011 -0.00009 -0.00246 -0.00009 -0.00016 -0.00012 0.00016 751.76343 -0.72543 0.71106 -1.66906 -0.23989 -2.09145 -4.59019 -0.82789 -0.37957 -0.56743 -0.45691 0.43431 -4.85016 -1.14510 -0.86488 -1.78396 -0.38096 -0.82830 -0.45168 0.63539 -1.64873 0.13331 -1.67078 2.30426 0.26768 -0.11170 0.87958 -0.14632 0.84611 -2.77740 -0.70434 -0.51074 -0.39316 -2.76869 -0.39894 -0.69794 -0.52389 0.73140 268.24789 -0.25885 0.25372 -0.59556 -0.08560 -0.74628 -1.63790 -0.29541 -0.13544 -0.20247 -0.16304 0.15497 -1.73066 -0.40860 -0.30861 -0.63656 -0.13594 -0.29556 -0.16117 0.22672 -0.58831 0.04757 -0.59618 0.82222 0.09552 -0.03986 0.31386 -0.05221 0.30191 -0.99105 -0.25132 -0.18224 -0.14029 -0.98794 -0.14235 -0.24904 -0.18694 0.26098 250.76129 -0.24198 0.23718 -0.55674 -0.08002 -0.69763 -1.53112 -0.27615 -0.12661 -0.18927 -0.15241 0.14487 -1.61784 -0.38196 -0.28849 -0.59507 -0.12707 -0.27629 -0.15066 0.21194 -0.54996 0.04447 -0.55731 0.76862 0.08929 -0.03726 0.29340 -0.04881 0.28223 -0.92644 -0.23494 -0.17036 -0.13114 -0.92354 -0.13307 -0.23281 -0.17475 0.24397 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 -1.323649 0.017328 0.001033 0.008591 -0.000412 0.010681 -0.001332 0.001950 0.001120 0.000133 0.003847 -0.000760 -0.008218 0.003839 0.000669 -0.001251 -0.002526 -0.003748 -0.001243 0.001229 -0.000743 0.001072 -0.000897 0.004141 0.002083 0.014992 -0.010016 0.004190 0.020757 -0.000104 0.002071 0.002931 0.002787 0.001289 -0.001230 -0.000572 -0.001260 0.000031 -1.446557 -0.002881 -0.003309 0.004923 -0.001276 0.004025 -0.002690 -0.000996 -0.000267 0.004720 0.009050 -0.000388 0.002704 0.006758 0.000294 0.014122 0.000980 0.008615 0.002110 -0.000371 0.000264 -0.000258 0.000298 -0.005845 -0.000682 -0.001108 -0.032371 0.009763 -0.063373 -0.000387 -0.001279 -0.001402 -0.001400 -0.001770 0.002667 0.001371 0.002754 0.000685 2.770206 -0.014447 0.002276 -0.013513 0.001688 -0.014705 0.004022 -0.000954 -0.000853 -0.004852 -0.012898 0.001149 0.005515 -0.010597 -0.000963 -0.012870 0.001546 -0.004867 -0.000868 -0.000858 0.000479 -0.000814 0.000598 0.001704 -0.001402 -0.013884 0.042387 -0.013953 0.042616 0.000491 -0.000792 -0.001529 -0.001387 0.000480 -0.001436 -0.000798 -0.001493 -0.000717 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 -0.055577 -0.003652 -0.001159 0.000541 0.001914 0.007252 0.007261 -0.001275 0.001536 0.008930 -0.010255 -0.002344 0.004426 -0.001202 -0.001920 0.001154 0.000762 0.006698 0.000227 0.000205 0.001116 0.000311 0.001146 -0.009302 -0.002569 -0.002045 -0.057709 -0.007874 -0.040975 -0.001939 0.000055 0.000953 0.000966 -0.001189 -0.001240 -0.001367 -0.001258 -0.000313 -0.170121 -0.000032 0.000235 -0.000612 0.000189 0.000199 0.002504 -0.000027 0.000025 0.000281 0.000033 -0.000139 -0.000998 0.000444 0.000053 0.000490 -0.000123 0.000099 -0.000012 -0.000022 0.000551 -0.000052 -0.000424 -0.000128 0.000051 0.001057 -0.009290 0.000794 -0.004137 -0.000022 0.000150 -0.000451 0.000936 -0.000034 -0.000510 -0.000047 0.000424 0.000012 -0.199516 -0.000177 -0.000086 0.000246 -0.000027 0.000682 0.000301 0.000017 0.000003 0.000346 -0.000314 0.000124 0.002066 -0.000420 -0.000041 0.000293 0.000132 0.000320 -0.000004 0.000003 -0.000254 -0.000001 0.000180 -0.000417 -0.000080 0.000651 -0.009736 0.000698 -0.012082 -0.000096 -0.000006 0.000206 -0.000109 -0.000022 0.000665 0.000053 -0.000409 -0.000002 0.385 0.921 0.0586 0.922 -0.3867 0.0196 -0.0407 -0.0465 0.9981 -1.4825 -1.3039 2.7864 -187.207 -164.662 351.869 -66.8 -58.755 125.556 -62.446 -54.925 117.371 1 Co 59 0.0029 0.0162 0.9999 0.1725 0.9849 -0.0164 0.985 -0.1726 -0.0 -0.0144 -0.0035 0.018 -1.939 -0.472 2.411 -0.692 -0.168 0.86 -0.647 -0.157 0.804 2 C 13 0.2425 0.9701 0.0045 0.9425 -0.2345 -0.2382 0.2301 -0.062 0.9712 -0.0036 0.0013 0.0023 -0.483 0.169 0.314 -0.172 0.06 0.112 -0.161 0.057 0.105 3 C 13 0.028 -0.0141 0.9995 -0.1402 0.99 0.0179 0.9897 0.1406 -0.0258 -0.0135 0.0049 0.0087 -1.816 0.651 1.165 -0.648 0.232 0.416 -0.606 0.217 0.389 4 C 13 -0.6249 0.7801 0.0309 0.7585 0.616 -0.2126 0.1848 0.1094 0.9767 -0.0028 0.0011 0.0017 -0.377 0.146 0.231 -0.135 0.052 0.082 -0.126 0.049 0.077 5 C 13 0.0029 -0.0374 0.9993 -0.5405 0.8407 0.0331 0.8413 0.5402 0.0178 -0.0147 -6.0E-4 0.0153 -1.977 -0.082 2.059 -0.705 -0.029 0.735 -0.659 -0.027 0.687 6 C 13 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 AIMARA 2025-11-25T00:00:00.000 0 coments 1 2 Version=ES64L-G16RevC.02 State=2-A HF=-2560.6823798 S2=0.76815 S2-1=0. S2A=0.750223 RMSD=3.320e-09 Dipole=0.5923306,2.0688973,-0.0546689 Quadrupole=10.4413567,9.5601173,-20.001474,-8.8130518,0.1757163,0.432508 PG=C01 [X(C16H14Co1F3N2O2)] 0 1.8269791257 -0.0062393161 -0.0093084766 0 -0.8744576314 -0.7449456376 0.0002488055 0 -2.0163528479 -1.5341060371 0.0448760243 0 -1.8650948667 -2.9196195826 0.0308569516 0 -0.5952420225 -3.4781585846 -0.0315536006 0 0.499157941 -2.6205052968 -0.0699256092 0 0.3560187007 -1.2957564216 -0.0520672635 0 -3.0064346303 -1.0803683734 0.0959829299 0 -0.4398841254 -4.5563950803 -0.0446458291 0 1.5242447956 -2.9916043189 -0.1132466148 0 -0.8760980055 0.7344789939 0.0115750813 0 -2.0205158022 1.5232832764 -0.0138180557 0 0.3566477153 1.2820470113 0.0418633417 0 -1.8770621978 2.9093588378 -0.0056768402 0 -3.0102469431 1.0681741557 -0.0456538818 0 0.4974231202 2.6095275943 0.0523474104 0 -0.6011790905 3.4618110654 0.0301064627 0 1.5239136308 2.9789546404 0.0779061279 0 -0.4472459362 4.541273856 0.03703701 0 -3.1042431707 -3.7850532855 0.0860270933 0 -3.8103953235 -3.5376632123 1.192827979 0 -2.8133536133 -5.0840353238 0.0751677083 0 -3.9040138234 -3.5405179451 -0.9558150093 0 5.0514294955 -0.0140233953 0.0052473633 0 6.1410610048 -0.01652193 0.0126948765 0 4.3896302083 1.2199004864 0.1050173193 0 3.1256013688 1.3614425306 0.1182934673 0 4.385451766 -1.2445688238 -0.1044134825 0 3.1207860609 -1.3794208707 -0.1341612174 0 5.179251057 2.4925404319 0.2012746205 0 6.2612205918 2.3150633672 0.222939248 0 4.933525727 3.131436064 -0.6613524669 0 4.8783096047 3.0389561089 1.1080933621 0 5.1697573822 -2.5210918871 -0.1914039518 0 4.8788516327 -3.0649444998 -1.1030242032 0 6.2528148918 -2.3491225719 -0.1976872186 0 4.9087546239 -3.1597058291 0.6669525876 0 -2.7604511444 3.5499318531 -0.0288610595 Gaussian 16 25-Nov-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 108 C1[X(C16H14CoF3N2O2)] UM06 def2TZVPP SP #p M06/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheck guess=read 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 0 368.1118095999998 AuxInfo=1/0/N:14,17,12,5,16,6,3,4,11,2,20,21,22,23,13,7;30,34,24,26,28,27,29;1/E:(12,13,14);(1,2)(4,5)(6,7);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15-1,16-1;3.3,4.3,5.3,6-1,7-1;/rA:38nCoC3C3C3C3C3NHHHC3C3NC3HC3C3HHCFFFC3HC3OC3OCHHHCHHHH/rB:;s2;s3;s4;s5;s1s2s6;s3;s5;s6;s2;s11;s1s11;s12;s12;s13;s14s16;s16;s17;s4;s20;s20;s20;;s24;s24;s1s26;s24;s1s28;s26;s30;s30;s30;s28;s34;s34;s34;s14;/rC:1.827,-.0062,-.0093;-.8745,-.7449,.0002;-2.0164,-1.5341,.0449;-1.8651,-2.9196,.0309;-.5952,-3.4782,-.0316;.4992,-2.6205,-.0699;.356,-1.2958,-.0521;-3.0064,-1.0804,.096;-.4399,-4.5564,-.0446;1.5242,-2.9916,-.1132;-.8761,.7345,.0116;-2.0205,1.5233,-.0138;.3566,1.282,.0419;-1.8771,2.9094,-.0057;-3.0102,1.0682,-.0457;.4974,2.6095,.0523;-.6012,3.4618,.0301;1.5239,2.979,.0779;-.4472,4.5413,.037;-3.1042,-3.7851,.086;-3.8104,-3.5377,1.1928;-2.8134,-5.084,.0752;-3.904,-3.5405,-.9558;5.0514,-.014,.0052;6.1411,-.0165,.0127;4.3896,1.2199,.105;3.1256,1.3614,.1183;4.3855,-1.2446,-.1044;3.1208,-1.3794,-.1342;5.1793,2.4925,.2013;6.2612,2.3151,.2229;4.9335,3.1314,-.6614;4.8783,3.039,1.1081;5.1698,-2.5211,-.1914;4.8789,-3.0649,-1.103;6.2528,-2.3491,-.1977;4.9088,-3.1597,.667;-2.7605,3.5499,-.0289;/R:/0/N:30,34,14,17,12,5,16,6,24,3,26,28,4,11,2,20,1,21,22,23,13,7,27,29/E:(1,2)(11,12)(18,19,20)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.4 chk=CoII_L_acac_opt1.chk Mem=57428MB NProc=16 #p M06/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allchec 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,25=1,30=1,70=32201,72=2,74=-54,116=-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 coments Redundant internal coordinates found in file. (old form). 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 59 12 12 12 12 12 14 1 1 1 12 12 14 12 1 12 12 1 1 12 19 19 19 12 1 12 16 12 16 12 1 1 1 12 1 1 1 1 58.9331978 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 18.9984032 18.9984032 18.9984032 12.0000000 1.0078250 12.0000000 15.9949146 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 7 0 0 0 0 0 2 1 1 1 0 0 2 0 1 0 0 1 1 0 1 1 1 0 1 0 0 0 0 0 1 1 1 0 1 1 1 1 25.3800000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 4.5500000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 6.7500000 6.7500000 6.7500000 3.6000000 1.0000000 3.6000000 5.6000000 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "CoII_L_acac_opt1.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1118 A 973 A 973 1541 1118 97 96 2543.3156063270 38 38 38 1.00e+00 60 F IExCor= 4235 DFT=T Ex+Corr=M06 ExCW=0 ScaHFX= 0.270000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 2.800632 0.000000 4.136244 1.388773 0.000000 4.703276 2.389876 1.393816 0.000000 4.233423 2.747622 2.409302 1.388664 0.000000 2.932775 2.325826 2.742487 2.385229 1.390954 0.000000 1.956632 1.349148 2.386285 2.752663 2.380798 1.332579 0.000000 4.952447 2.160324 1.090299 2.165581 3.402868 3.832587 3.372596 0.000000 5.083683 3.836407 3.409912 2.171626 1.089450 2.151769 3.356379 4.323161 0.000000 3.002475 3.288484 3.832119 3.393165 2.176151 1.091052 2.060193 4.921753 2.512186 0.000000 2.802807 1.479469 2.539246 3.785621 4.222210 3.626829 2.375714 2.799845 5.309123 4.434064 0.000000 4.140372 2.541360 3.057955 4.445845 5.200590 4.850040 3.687325 2.786233 6.281866 5.741030 1.390162 0.000000 1.955550 2.371930 3.682643 4.752922 4.855002 3.906753 2.579514 4.110263 5.893162 4.432994 1.349226 2.390021 0.000000 4.713878 3.789352 4.445935 5.829105 6.514915 6.019132 4.761491 4.147739 7.602926 6.811889 2.394228 1.393503 2.764030 0.000000 4.955244 2.801983 2.787092 4.149666 5.147969 5.091450 4.113387 2.153209 6.184056 6.086706 2.160838 1.089819 3.374816 2.162329 0.000000 2.934920 3.624536 4.846527 6.012772 6.185538 5.231462 3.909238 5.088640 7.227614 5.696882 2.324657 2.743050 1.334965 2.394044 3.832639 0.000000 4.233778 4.215729 5.192506 6.505393 6.940246 6.181854 4.853600 5.140135 8.020177 6.795921 2.741216 2.402985 2.380954 1.390813 3.396888 1.390614 0.000000 3.001806 4.430084 5.736052 6.802997 6.796846 5.694377 4.433286 6.082967 7.788005 5.973618 3.286659 3.832802 2.059928 3.402715 4.921886 1.091243 2.179783 0.000000 5.084695 5.303582 6.274743 7.594423 8.021091 7.224832 5.892716 6.177037 9.098039 7.788043 3.830959 3.403826 3.356907 2.170103 4.317202 2.150413 1.090405 2.515548 0.000000 6.213331 3.771148 2.500392 1.512451 2.530434 3.790118 4.264866 2.706471 2.776842 4.700231 5.039479 5.418752 6.136385 6.806580 4.855923 7.339196 7.667170 8.195835 8.740123 0.000000 6.759887 4.223890 2.924145 2.348691 3.440910 4.583446 4.892332 2.808508 3.732225 5.519275 5.315699 5.502076 6.474455 6.836540 4.836095 7.592493 7.787402 8.494952 8.826996 1.335987 0.000000 6.879232 4.753170 3.638424 2.363441 2.740483 4.130710 4.940867 4.008374 2.434362 4.819598 6.132871 6.655311 7.111752 8.048449 6.156545 8.375719 8.827641 9.155528 9.911937 1.331198 2.152794 0.000000 6.799359 4.231725 2.930927 2.348665 3.436003 4.584664 4.899346 2.822103 3.723228 5.520618 5.327262 5.484251 6.511968 6.827313 4.781972 7.629685 7.804702 8.546022 8.845923 1.335989 2.150683 2.152884 0.000000 3.224493 5.970796 7.229507 7.502097 6.624688 5.246196 4.867546 8.128622 7.126721 4.617473 5.974603 7.237132 4.870535 7.519992 8.134148 5.255874 6.635814 4.626723 7.140530 8.985666 9.610324 9.357602 9.672630 0.000000 4.314150 7.053244 8.297439 8.516269 7.573814 6.214389 5.925146 9.209527 7.995159 5.493812 7.057232 8.305603 5.928454 8.535304 9.215552 6.224818 7.586627 5.504106 8.011235 9.984130 10.621800 10.289078 10.689251 1.089660 0.000000 2.843180 5.619806 6.973148 7.500847 6.851231 5.469469 4.756388 7.745521 7.530750 5.098514 5.288881 6.418422 4.033956 6.491376 7.402966 4.133172 5.471741 3.362639 5.867837 9.011552 9.542440 9.572015 9.621407 1.403745 2.145874 0.000000 1.890306 4.522309 5.901634 6.575879 6.106461 4.773839 3.841916 6.600364 6.910864 4.644025 4.051922 5.150356 2.771146 5.238135 6.145040 2.910221 4.278810 2.276704 4.783635 8.080744 8.559434 8.764544 8.637037 2.369283 3.317067 1.271998 0.000000 2.843991 5.284621 6.410087 6.472513 5.459079 4.122823 4.030098 7.396425 5.852831 3.352419 5.622632 6.978942 4.757777 7.515580 7.749103 5.476806 6.858177 5.104879 7.539957 7.911122 8.608892 8.160671 8.643582 1.403493 2.145688 2.473356 2.903122 0.000000 1.890807 4.047542 5.142585 5.220963 4.268969 2.901267 2.767251 6.138830 4.772793 2.269034 4.523814 5.905350 3.841205 6.587004 6.602130 4.777921 6.108808 4.646548 6.914824 6.677315 7.379714 6.998714 7.395490 2.368782 3.316794 2.902351 2.752470 1.272183 0.000000 4.186403 6.867978 8.247124 8.885006 8.309526 6.936862 6.138318 8.932089 9.017907 6.598018 6.308250 7.267900 4.974757 7.071642 8.316109 4.685657 5.863630 3.689622 5.990138 10.394121 10.870155 11.013725 10.965507 2.517464 2.693703 1.500793 2.346006 3.832695 4.397940 0.000000 5.010477 7.767313 9.130500 9.668289 8.979826 7.592560 6.927125 9.870892 9.601737 7.121284 7.313292 8.322868 5.996990 8.163155 9.358792 5.773835 6.960226 4.785798 7.070650 11.177749 11.688992 11.709671 11.790220 2.633558 2.344127 2.171667 3.279093 4.036911 4.862002 1.096643 0.000000 4.463272 7.014037 8.400408 9.127742 8.640061 7.286853 6.397252 9.019746 9.399820 7.029597 6.320598 7.166879 4.986238 6.845680 8.230411 4.523357 5.587506 3.492164 5.606077 10.630246 11.152176 11.315943 11.077174 3.217479 3.438331 2.130050 2.647511 4.445220 4.889968 1.101224 1.791985 0.000000 4.453360 6.974207 8.341445 9.063033 8.586696 7.252186 6.370779 8.953345 9.343519 7.007787 6.294932 7.151905 4.966790 6.847797 8.212456 4.526718 5.600505 3.509538 5.636103 10.551439 10.897371 11.234394 11.165948 3.250680 3.482870 2.133994 2.620256 4.479025 4.914686 1.100662 1.794425 1.772721 0.000000 4.187100 6.302695 7.257420 7.049636 5.846088 4.673236 4.969199 8.307129 5.969261 3.676582 6.869666 8.251578 6.138754 8.898424 8.934011 6.943585 8.315522 6.604182 9.026623 8.374584 9.142902 8.388671 9.162799 2.517552 2.694060 3.832948 4.398700 1.500738 2.346268 5.028995 4.975075 5.676947 5.717322 0.000000 4.457109 6.300807 7.155766 6.840148 5.593255 4.521785 4.968959 8.219118 5.624370 3.498346 6.985513 8.357002 6.376318 9.085089 8.968756 7.261641 8.597282 7.012769 9.355299 8.103222 8.999856 8.039582 8.796963 3.250564 3.482942 4.478683 4.915120 2.134112 2.621160 5.716386 5.710832 6.212342 6.492045 1.100660 0.000000 5.011248 7.308254 8.312775 8.141140 6.942493 5.761470 5.991910 9.350384 7.048950 4.772765 7.770057 9.136593 6.928749 9.684183 9.874480 7.601004 8.988664 7.129296 9.613713 9.470846 10.228116 9.473627 10.254528 2.633856 2.344734 4.037451 4.862880 2.171586 3.279323 4.975280 4.683122 5.656150 5.711893 1.096643 1.794383 0.000000 4.460832 6.302468 7.140495 6.807885 5.557275 4.503140 4.971791 8.203650 5.573603 3.477337 7.004193 8.390985 6.390742 9.128707 9.005185 7.288459 8.637675 7.034719 9.401522 8.058329 8.743167 7.980239 8.969018 3.217690 3.438930 4.445921 4.890955 2.129930 2.647268 5.677844 5.656802 6.429889 6.214414 1.101238 1.772764 1.791967 0.000000 5.804417 4.690820 5.138731 6.531487 7.354060 6.978612 5.761390 4.638510 8.431952 7.820322 3.388096 2.157553 3.855465 1.091443 2.494354 3.391858 2.161874 4.323563 2.517542 7.343936 7.268350 8.634756 7.241647 8.586525 9.589486 7.521345 6.281461 8.605630 7.674540 8.013109 9.109274 7.731265 7.739795 9.988591 10.162153 10.773408 10.213722 0.000000 C16H14CoF3N2O2(1+,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 0 368.1118095999998 AuxInfo=1/0/N:14,17,12,5,16,6,3,4,11,2,20,21,22,23,13,7;30,34,24,26,28,27,29;1/E:(12,13,14);(1,2)(4,5)(6,7);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15-1,16-1;3.3,4.3,5.3,6-1,7-1;/rA:38nCoC3C3C3C3C3NHHHC3C3NC3HC3C3HHCFFFC3HC3OC3OCHHHCHHHH/rB:;s2;s3;s4;s5;s1s2s6;s3;s5;s6;s2;s11;s1s11;s12;s12;s13;s14s16;s16;s17;s4;s20;s20;s20;;s24;s24;s1s26;s24;s1s28;s26;s30;s30;s30;s28;s34;s34;s34;s14;/rC:1.4256,-.0763,-.0188;-1.2738,.6699,-.0334;-2.6588,.5762,.0067;-3.2371,-.692,.0113;-2.4311,-1.8221,-.0288;-1.0519,-1.6451,-.0641;-.4977,-.4333,-.064;-3.2779,1.473,.0402;-2.8488,-2.8283,-.027;-.3605,-2.4887,-.0904;-.5188,1.9422,-.04;-1.0989,3.2046,-.0889;.8205,1.7831,-.0012;-.267,4.3225,-.0958;-2.182,3.3189,-.1274;1.6201,2.8521,-.005;1.1118,4.1457,-.051;2.691,2.6453,.0286;1.796,4.9947,-.0552;-4.7448,-.8014,.0617;-5.23,-.2094,1.1567;-5.1589,-2.0665,.0701;-5.3025,-.1998,-.9927;4.1926,-1.731,.0354;5.1278,-2.29,.0562;4.2543,-.3307,.1121;3.2403,.4373,.1082;2.9916,-2.4498,-.0676;1.8359,-1.9198,-.1112;5.5832,.3609,.2027;6.4222,-.3443,.2397;5.7024,1.0211,-.6706;5.6,.9994,1.0991;3.0134,-3.9491,-.1295;2.4893,-4.283,-1.038;4.0321,-4.3551,-.1246;2.4588,-4.3502,.7332;-.6985,5.3241,-.1375;/R:/0/N:30,34,14,17,12,5,16,6,24,3,26,28,4,11,2,20,1,21,22,23,13,7,27,29/E:(1,2)(11,12)(18,19,20)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.4 0.3407837 0.1321268 0.0970180 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 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= 1077 1077 1077 1077 1077 MxSgAt= 38 MxSgA2= 38. 1 open 1 1 1 -2560.07017752931 -2560.10492197903 -0.034744449718 -2560.10065987585 0.004262103177 -2560.10681341177 -0.006153535914 -2560.10718950128 -0.000376089512 -2560.10723747438 -0.000047973099 -2560.10724871460 -0.000011240219 -2560.10725154681 -0.000002832215 -2560.10725184705 -0.000000300238 -2560.10725199484 -0.000000147795 -2560.10725204166 -0.000000046819 -2560.10725207310 -0.000000031439 -2560.10725209397 -0.000000020868 -2560.10725211122 -0.000000017248 -2560.10725212325 -0.000000012036 -2560.10725212783 -0.000000004577 -2560.10725213201 -0.000000004179 -2560.10725213844 -0.000000006434 -2560.10725214456 -0.000000006122 -2560.10725214868 -0.000000004119 -2560.10725215000 -0.000000001316 -2560.10725215060 -0.000000000598 -2560.10725215086 -0.000000000257 -2560.10725215087 -0.000000000010 -2560.10725215096 -0.000000000091 -2560.10725215091 0.000000000046 -2560.10725215090 0.000000000013 -2560.10725215095 -0.000000000056 -2560.10725215 28 0.7593 2.552655955711e+03 -1.111752266110e+04 3.461447021393e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7524674826 LenY= 7523423784 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. 0.7593 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 Co C C C C C N H H H C C N C H C C H H C F F F C H C O C O C H H H C H H H H 59 13 13 13 13 13 14 1 1 1 13 13 14 13 1 13 13 1 1 13 19 19 19 13 1 13 17 13 17 13 1 1 1 13 1 1 1 1 0.83381 -0.00001 0.00045 -0.00076 0.00006 -0.00097 -0.01187 -0.00011 -0.00007 -0.00004 0.00016 0.00029 -0.01259 -0.00060 -0.00011 -0.00079 -0.00004 -0.00007 -0.00007 0.00035 -0.00022 0.00001 -0.00022 0.00165 0.00004 -0.00005 -0.00121 -0.00007 -0.00122 -0.00106 -0.00008 -0.00011 -0.00008 -0.00105 -0.00009 -0.00007 -0.00011 0.00011 882.09979 -0.01286 0.50693 -0.85404 0.06626 -1.09323 -3.83392 -0.50600 -0.29924 -0.16077 0.18509 0.33046 -4.06829 -0.67121 -0.49125 -0.88324 -0.04389 -0.32298 -0.31310 0.39780 -0.92253 0.05143 -0.93384 1.85130 0.15811 -0.05973 0.73280 -0.08183 0.73929 -1.18957 -0.33863 -0.47243 -0.37830 -1.18470 -0.38004 -0.33404 -0.47660 0.48887 314.75514 -0.00459 0.18089 -0.30474 0.02364 -0.39009 -1.36804 -0.18055 -0.10678 -0.05737 0.06605 0.11792 -1.45167 -0.23950 -0.17529 -0.31516 -0.01566 -0.11525 -0.11172 0.14195 -0.32918 0.01835 -0.33322 0.66059 0.05642 -0.02131 0.26148 -0.02920 0.26380 -0.42447 -0.12083 -0.16858 -0.13499 -0.42273 -0.13561 -0.11919 -0.17006 0.17444 294.23682 -0.00429 0.16909 -0.28488 0.02210 -0.36466 -1.27886 -0.16878 -0.09982 -0.05363 0.06174 0.11023 -1.35704 -0.22389 -0.16386 -0.29462 -0.01464 -0.10773 -0.10444 0.13269 -0.30772 0.01716 -0.31150 0.61753 0.05274 -0.01992 0.24443 -0.02730 0.24660 -0.39680 -0.11295 -0.15759 -0.12619 -0.39517 -0.12677 -0.11142 -0.15898 0.16307 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 -1.495180 0.015819 0.001401 0.006704 0.000002 0.010217 0.003710 0.001944 0.001083 0.000207 0.004114 -0.000873 -0.011361 0.002526 0.000738 -0.002016 -0.003006 -0.003348 -0.001190 0.001209 -0.000073 0.000970 -0.000155 0.004342 0.002156 0.014621 0.001959 0.003163 0.003179 0.001943 0.002158 0.002899 0.002746 -0.000031 -0.001304 -0.000386 -0.001324 -0.000135 -1.625260 -0.002989 -0.003485 0.003013 -0.002076 0.003201 -0.009346 -0.000893 -0.000126 0.004640 0.007399 -0.000066 0.006086 0.005378 0.000313 0.013950 0.001413 0.008211 0.002156 -0.000486 -0.000023 -0.000292 -0.000002 -0.003676 -0.000559 -0.001870 -0.022775 0.009590 -0.023853 -0.001132 -0.001191 -0.001390 -0.001396 0.000856 0.002702 0.001360 0.002801 0.000821 3.120440 -0.012830 0.002084 -0.009717 0.002074 -0.013418 0.005636 -0.001051 -0.000958 -0.004847 -0.011513 0.000939 0.005274 -0.007905 -0.001051 -0.011933 0.001593 -0.004863 -0.000965 -0.000723 0.000096 -0.000678 0.000157 -0.000666 -0.001597 -0.012751 0.020816 -0.012753 0.020674 -0.000812 -0.000968 -0.001509 -0.001350 -0.000825 -0.001397 -0.000974 -0.001477 -0.000686 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 -0.072839 -0.004305 -0.001116 0.000496 0.002011 0.007390 0.006955 -0.001268 0.001599 0.008386 -0.010111 -0.002599 -0.000970 -0.001264 -0.001867 0.001043 0.000233 0.006364 0.000321 0.000203 0.000645 0.000337 0.000660 -0.007462 -0.002525 -0.001657 -0.024440 -0.007813 -0.023710 -0.000496 -0.000062 0.001045 0.001038 -0.001562 -0.001185 -0.001433 -0.001188 -0.000447 -0.195860 -0.000027 0.000188 -0.000428 0.000207 0.000110 0.002128 -0.000031 0.000022 0.000265 0.000093 -0.000103 -0.000959 0.000316 0.000055 0.000369 -0.000137 0.000100 -0.000010 -0.000020 0.000191 -0.000037 -0.000133 -0.000042 0.000063 0.001000 -0.004247 0.000712 -0.002458 0.000146 0.000162 -0.000527 0.001008 -0.000043 -0.000380 -0.000043 0.000295 0.000012 -0.230156 -0.000092 -0.000077 0.000164 -0.000050 0.000498 0.000077 0.000017 0.000003 0.000333 -0.000253 0.000079 0.001553 -0.000316 -0.000045 0.000107 0.000122 0.000296 -0.000008 0.000000 -0.000124 -0.000003 0.000082 -0.000332 -0.000071 0.000600 -0.004945 0.000589 -0.005739 -0.000024 -0.000009 0.000023 0.000084 0.000061 0.000823 0.000057 -0.000561 -0.000014 0.4298 0.9009 0.0608 0.902 -0.4315 0.0169 -0.0414 -0.0476 0.998 -1.6755 -1.464 3.1395 -211.586 -184.873 396.459 -75.499 -65.967 141.466 -70.578 -61.667 132.244 1 Co 59 0.0025 0.0105 0.9999 0.213 0.977 -0.0108 0.977 -0.213 -2.0E-4 -0.0128 -0.0039 0.0168 -1.722 -0.527 2.249 -0.614 -0.188 0.802 -0.574 -0.176 0.75 2 C 13 0.2124 0.9772 0.0061 0.9121 -0.1961 -0.36 0.3506 -0.082 0.9329 -0.0037 0.0016 0.0022 -0.5 0.21 0.29 -0.179 0.075 0.104 -0.167 0.07 0.097 3 C 13 0.0264 -0.0139 0.9996 -0.1291 0.9915 0.0172 0.9913 0.1295 -0.0244 -0.0097 0.003 0.0068 -1.306 0.396 0.91 -0.466 0.141 0.325 -0.436 0.132 0.303 4 C 13 -0.5206 0.8533 0.0279 0.8388 0.5174 -0.1694 0.159 0.0648 0.9851 -0.0033 0.0012 0.0021 -0.443 0.161 0.282 -0.158 0.057 0.101 -0.148 0.054 0.094 5 C 13 0.0055 -0.0323 0.9995 -0.5347 0.8445 0.0302 0.845 0.5346 0.0127 -0.0134 -0.0015 0.0149 -1.803 -0.196 1.999 -0.643 -0.07 0.713 -0.601 -0.065 0.667 6 C 13 -0.401 0.915 0.0434 -0.5447 -0.2763 0.7918 0.7365 0.2939 0.6093 -0.0124 0.0041 0.0082 -0.478 0.16 0.318 -0.171 0.057 0.113 -0.159 0.053 0.106 7 N 14 0.3566 0.9342 -0.0131 0.0141 0.0087 0.9999 0.9342 -0.3567 -0.0101 -0.0014 -0.0011 0.0024 -0.735 -0.561 1.296 -0.262 -0.2 0.462 -0.245 -0.187 0.432 8 H 1 -0.5683 0.822 0.0364 0.0156 -0.0335 0.9993 0.8227 0.5685 0.0062 -0.0012 -0.001 0.0022 -0.657 -0.511 1.168 -0.234 -0.182 0.417 -0.219 -0.17 0.389 9 H 1 0.7924 -0.61 -0.0051 -0.0122 -0.0242 0.9996 0.6099 0.792 0.0267 -0.0063 -0.0049 0.0111 -3.335 -2.592 5.927 -1.19 -0.925 2.115 -1.112 -0.865 1.977 10 H 1 0.0041 0.0156 0.9999 0.7617 0.6478 -0.0132 -0.6479 0.7617 -0.0092 -0.0115 -0.0045 0.016 -1.545 -0.602 2.147 -0.551 -0.215 0.766 -0.516 -0.201 0.716 11 C 13 0.7595 0.6505 0.0067 0.0613 -0.0818 0.9948 -0.6476 0.7551 0.102 -0.0031 9.0E-4 0.0022 -0.416 0.124 0.292 -0.148 0.044 0.104 -0.139 0.041 0.097 12 C 13 0.9973 0.0505 0.0525 -0.0104 -0.6146 0.7887 -0.072 0.7872 0.6125 -0.0115 0.0041 0.0074 -0.442 0.157 0.285 -0.158 0.056 0.102 -0.147 0.052 0.095 13 N 14 -0.0277 0.0211 0.9994 0.9341 0.3564 0.0183 -0.3558 0.9341 -0.0296 -0.0079 0.0021 0.0059 -1.063 0.275 0.788 -0.379 0.098 0.281 -0.355 0.092 0.263 14 C 13 0.666 0.7459 -0.009 -0.0093 0.0203 0.9998 0.7459 -0.6658 0.0205 -0.0014 -0.0011 0.0024 -0.722 -0.561 1.284 -0.258 -0.2 0.458 -0.241 -0.187 0.428 15 H 1 -0.0369 -0.0026 0.9993 0.9972 -0.0652 0.0366 0.065 0.9979 0.005 -0.0119 -0.0021 0.014 -1.603 -0.278 1.881 -0.572 -0.099 0.671 -0.535 -0.093 0.627 16 C 13 0.9981 -0.0534 0.0311 0.0616 0.8925 -0.4468 -0.0039 0.4478 0.8941 -0.003 0.0014 0.0017 -0.406 0.184 0.222 -0.145 0.066 0.079 -0.135 0.061 0.074 17 C 13 0.914 -0.405 0.0219 -0.0279 -0.0091 0.9996 0.4047 0.9143 0.0196 -0.0062 -0.0049 0.011 -3.29 -2.598 5.887 -1.174 -0.927 2.101 -1.097 -0.866 1.964 18 H 1 0.9948 -0.0944 0.0373 -0.0368 0.0063 0.9993 0.0946 0.9955 -0.0028 -0.0012 -0.001 0.0022 -0.651 -0.515 1.166 -0.232 -0.184 0.416 -0.217 -0.172 0.389 19 H 1 0.0115 -0.0102 0.9999 -0.117 0.9931 0.0115 0.9931 0.1171 -0.0102 -7.0E-4 -5.0E-4 0.0012 -0.097 -0.068 0.166 -0.035 -0.024 0.059 -0.032 -0.023 0.055 20 C 13 0.7025 -0.6642 -0.2557 0.1196 -0.2441 0.9624 0.7016 0.7066 0.092 -8.0E-4 2.0E-4 6.0E-4 -0.378 0.076 0.302 -0.135 0.027 0.108 -0.126 0.025 0.101 21 F 19 0.0254 -0.0154 0.9996 -0.2421 0.97 0.0211 0.9699 0.2425 -0.0209 -7.0E-4 -4.0E-4 0.0011 -0.341 -0.189 0.53 -0.122 -0.067 0.189 -0.114 -0.063 0.177 22 F 19 0.739 -0.6535 0.1637 -0.0779 0.1585 0.9843 0.6692 0.7401 -0.0662 -8.0E-4 2.0E-4 6.0E-4 -0.386 0.091 0.295 -0.138 0.032 0.105 -0.129 0.03 0.098 23 F 19 0.5125 0.8577 0.0409 -0.0332 -0.0278 0.9991 0.8581 -0.5133 0.0142 -0.0082 -7.0E-4 0.0088 -1.094 -0.088 1.182 -0.39 -0.031 0.422 -0.365 -0.029 0.394 24 C 13 0.5113 0.8573 0.0603 -0.0456 -0.043 0.998 0.8582 -0.5131 0.0171 -0.0021 -0.0016 0.0037 -1.105 -0.852 1.956 -0.394 -0.304 0.698 -0.368 -0.284 0.653 25 H 1 -0.04 -0.0606 0.9974 0.0953 0.9934 0.0642 0.9946 -0.0976 0.0339 -0.0128 -0.002 0.0148 -1.721 -0.267 1.988 -0.614 -0.095 0.71 -0.574 -0.089 0.663 26 C 13 0.5223 0.8459 0.1079 0.8199 -0.533 0.209 -0.2343 0.0207 0.9719 -0.0385 0.0168 0.0217 2.786 -1.213 -1.573 0.994 -0.433 -0.561 0.929 -0.405 -0.525 27 O 17 -0.0689 -0.0502 0.9964 0.828 0.5542 0.0852 -0.5565 0.8309 0.0034 -0.0128 -0.002 0.0148 -1.722 -0.267 1.989 -0.614 -0.095 0.71 -0.574 -0.089 0.664 28 C 13 0.4984 0.8606 0.1046 0.8621 -0.4793 -0.1643 0.0913 -0.172 0.9808 -0.0383 0.0168 0.0215 2.77 -1.218 -1.552 0.988 -0.435 -0.554 0.924 -0.406 -0.518 29 O 17 0.1552 0.9879 0.0038 -0.052 0.0043 0.9986 0.9865 -0.1552 0.052 -0.0012 -8.0E-4 0.002 -0.162 -0.11 0.272 -0.058 -0.039 0.097 -0.054 -0.037 0.091 30 C 13 0.0172 0.9995 0.026 -0.0522 -0.025 0.9983 0.9985 -0.0186 0.0517 -0.0012 -0.001 0.0022 -0.636 -0.521 1.157 -0.227 -0.186 0.413 -0.212 -0.174 0.386 31 H 1 -0.239 0.7499 -0.6169 -0.0553 0.6238 0.7796 0.9695 0.2204 -0.1076 -0.0017 -0.0015 0.0032 -0.929 -0.775 1.705 -0.332 -0.277 0.608 -0.31 -0.259 0.569 32 H 1 -0.3048 0.7366 0.6038 -0.0261 -0.6402 0.7678 0.952 0.2183 0.2144 -0.0018 -0.0015 0.0032 -0.937 -0.776 1.713 -0.334 -0.277 0.611 -0.313 -0.259 0.571 33 H 1 0.7977 0.603 -0.0064 0.0207 -0.0168 0.9996 -0.6027 0.7975 0.0259 -0.0012 -8.0E-4 0.002 -0.162 -0.111 0.274 -0.058 -0.04 0.098 -0.054 -0.037 0.091 34 C 13 0.7759 0.0912 0.6242 -0.5725 -0.3136 0.7575 -0.2648 0.9452 0.1911 -0.0017 -0.0015 0.0032 -0.933 -0.774 1.707 -0.333 -0.276 0.609 -0.311 -0.258 0.57 35 H 1 0.8714 0.4885 0.0446 -0.0279 -0.0414 0.9988 -0.4897 0.8716 0.0224 -0.0012 -0.001 0.0022 -0.635 -0.52 1.156 -0.227 -0.186 0.412 -0.212 -0.174 0.386 36 H 1 0.7935 0.1342 -0.5936 0.5504 0.2582 0.794 -0.2598 0.9567 -0.1311 -0.0017 -0.0015 0.0032 -0.931 -0.776 1.708 -0.332 -0.277 0.609 -0.311 -0.259 0.57 37 H 1 PT21021.500S 2025-11-25T12:43:32.000 -277.81703 -33.09383 -28.65436 -28.65304 -28.64614 -24.82355 -24.82124 -24.82124 -19.22391 -19.22383 -14.45564 -14.44877 -10.50962 -10.33083 -10.33080 -10.32572 -10.31892 -10.30872 -10.30435 -10.30070 -10.28502 -10.28028 -10.27776 -10.27249 -10.26736 -10.23454 -10.23447 -10.22103 -3.83931 -2.50117 -2.48854 -2.48573 -1.37088 -1.28475 -1.28204 -1.07969 -1.06503 -1.02167 -0.99309 -0.87415 -0.84122 -0.84007 -0.80037 -0.78462 -0.76016 -0.75962 -0.71504 -0.70340 -0.69032 -0.66155 -0.65703 -0.63417 -0.63198 -0.60899 -0.59964 -0.57298 -0.55126 -0.54507 -0.53040 -0.52294 -0.51339 -0.50878 -0.50830 -0.50308 -0.49710 -0.48297 -0.47895 -0.47076 -0.47024 -0.46833 -0.46058 -0.45321 -0.44993 -0.44799 -0.44197 -0.44091 -0.43116 -0.41699 -0.41463 -0.40976 -0.39935 -0.39441 -0.39215 -0.38314 -0.38046 -0.36309 -0.35258 -0.33901 -0.33731 -0.33338 -0.31317 -0.30483 -0.30218 -0.29618 -0.28883 -0.27874 -0.25238 -0.09281 -0.06346 -0.05651 -0.04912 -0.04422 -0.00196 -0.00004 0.05149 0.05486 0.05661 0.06019 0.07176 0.07579 0.08313 0.08357 0.09313 0.10091 0.10574 0.11424 0.11675 0.11957 0.12334 0.12410 0.12540 0.13119 0.13855 0.13864 0.14511 0.15300 0.15627 0.15708 0.15905 0.16953 0.17500 0.19332 0.19396 0.19576 0.19860 0.20020 0.20241 0.20495 0.21165 0.21878 0.22306 0.22597 0.22989 0.23394 0.23760 0.23978 0.24254 0.24506 0.24650 0.25123 0.26269 0.26704 0.27469 0.27590 0.27829 0.28393 0.28902 0.29018 0.29202 0.29903 0.30348 0.31191 0.31504 0.31996 0.32267 0.32853 0.33186 0.33630 0.34207 0.34355 0.34600 0.35215 0.35440 0.35880 0.36055 0.36466 0.36833 0.37534 0.37876 0.38096 0.38520 0.38545 0.39204 0.39331 0.39806 0.40260 0.40493 0.41529 0.41570 0.42587 0.43219 0.43280 0.43391 0.43602 0.44042 0.44960 0.45277 0.45662 0.46100 0.46778 0.47145 0.47813 0.48377 0.48879 0.49547 0.49960 0.51240 0.51402 0.51721 0.52178 0.52622 0.52925 0.53672 0.54946 0.55411 0.56874 0.57517 0.57895 0.58843 0.59160 0.59357 0.59675 0.59817 0.60422 0.60675 0.60838 0.61112 0.61820 0.62301 0.63126 0.63602 0.63810 0.64042 0.64863 0.65360 0.65715 0.66109 0.66335 0.66771 0.67211 0.67499 0.67857 0.68304 0.69332 0.70339 0.71527 0.71767 0.72591 0.72941 0.73283 0.73964 0.74253 0.74613 0.74862 0.75691 0.76926 0.77090 0.77619 0.77908 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 AIMARA 2025-11-25T00:00:00.000 0 coments 1 2 Version=ES64L-G16RevC.02 State=2-A HF=-2560.1072522 S2=0.759308 S2-1=0. S2A=0.750068 RMSD=2.316e-09 Dipole=0.3670016,2.0906399,-0.0560411 Quadrupole=10.3318058,10.864576,-21.1963818,-9.6512414,0.1901014,0.4768305 PG=C01 [X(C16H14Co1F3N2O2)] 0 1.8269791257 -0.0062393161 -0.0093084766 0 -0.8744576314 -0.7449456376 0.0002488055 0 -2.0163528479 -1.5341060371 0.0448760243 0 -1.8650948667 -2.9196195826 0.0308569516 0 -0.5952420225 -3.4781585846 -0.0315536006 0 0.499157941 -2.6205052968 -0.0699256092 0 0.3560187007 -1.2957564216 -0.0520672635 0 -3.0064346303 -1.0803683734 0.0959829299 0 -0.4398841254 -4.5563950803 -0.0446458291 0 1.5242447956 -2.9916043189 -0.1132466148 0 -0.8760980055 0.7344789939 0.0115750813 0 -2.0205158022 1.5232832764 -0.0138180557 0 0.3566477153 1.2820470113 0.0418633417 0 -1.8770621978 2.9093588378 -0.0056768402 0 -3.0102469431 1.0681741557 -0.0456538818 0 0.4974231202 2.6095275943 0.0523474104 0 -0.6011790905 3.4618110654 0.0301064627 0 1.5239136308 2.9789546404 0.0779061279 0 -0.4472459362 4.541273856 0.03703701 0 -3.1042431707 -3.7850532855 0.0860270933 0 -3.8103953235 -3.5376632123 1.192827979 0 -2.8133536133 -5.0840353238 0.0751677083 0 -3.9040138234 -3.5405179451 -0.9558150093 0 5.0514294955 -0.0140233953 0.0052473633 0 6.1410610048 -0.01652193 0.0126948765 0 4.3896302083 1.2199004864 0.1050173193 0 3.1256013688 1.3614425306 0.1182934673 0 4.385451766 -1.2445688238 -0.1044134825 0 3.1207860609 -1.3794208707 -0.1341612174 0 5.179251057 2.4925404319 0.2012746205 0 6.2612205918 2.3150633672 0.222939248 0 4.933525727 3.131436064 -0.6613524669 0 4.8783096047 3.0389561089 1.1080933621 0 5.1697573822 -2.5210918871 -0.1914039518 0 4.8788516327 -3.0649444998 -1.1030242032 0 6.2528148918 -2.3491225719 -0.1976872186 0 4.9087546239 -3.1597058291 0.6669525876 0 -2.7604511444 3.5499318531 -0.0288610595 Gaussian 16 25-Nov-2025 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 108 C1[X(C16H14CoF3N2O2)] UPBE1PBE def2TZVPP SP #p PBE1PBE/Def2TZVPP EmpiricalDispersion=GD3BJ scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheck guess=read 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 0 368.1118095999998 AuxInfo=1/0/N:14,17,12,5,16,6,3,4,11,2,20,21,22,23,13,7;30,34,24,26,28,27,29;1/E:(12,13,14);(1,2)(4,5)(6,7);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15-1,16-1;3.3,4.3,5.3,6-1,7-1;/rA:38nCoC3C3C3C3C3NHHHC3C3NC3HC3C3HHCFFFC3HC3OC3OCHHHCHHHH/rB:;s2;s3;s4;s5;s1s2s6;s3;s5;s6;s2;s11;s1s11;s12;s12;s13;s14s16;s16;s17;s4;s20;s20;s20;;s24;s24;s1s26;s24;s1s28;s26;s30;s30;s30;s28;s34;s34;s34;s14;/rC:1.827,-.0062,-.0093;-.8745,-.7449,.0002;-2.0164,-1.5341,.0449;-1.8651,-2.9196,.0309;-.5952,-3.4782,-.0316;.4992,-2.6205,-.0699;.356,-1.2958,-.0521;-3.0064,-1.0804,.096;-.4399,-4.5564,-.0446;1.5242,-2.9916,-.1132;-.8761,.7345,.0116;-2.0205,1.5233,-.0138;.3566,1.282,.0419;-1.8771,2.9094,-.0057;-3.0102,1.0682,-.0457;.4974,2.6095,.0523;-.6012,3.4618,.0301;1.5239,2.979,.0779;-.4472,4.5413,.037;-3.1042,-3.7851,.086;-3.8104,-3.5377,1.1928;-2.8134,-5.084,.0752;-3.904,-3.5405,-.9558;5.0514,-.014,.0052;6.1411,-.0165,.0127;4.3896,1.2199,.105;3.1256,1.3614,.1183;4.3855,-1.2446,-.1044;3.1208,-1.3794,-.1342;5.1793,2.4925,.2013;6.2612,2.3151,.2229;4.9335,3.1314,-.6614;4.8783,3.039,1.1081;5.1698,-2.5211,-.1914;4.8789,-3.0649,-1.103;6.2528,-2.3491,-.1977;4.9088,-3.1597,.667;-2.7605,3.5499,-.0289;/R:/0/N:30,34,14,17,12,5,16,6,24,3,26,28,4,11,2,20,1,21,22,23,13,7,27,29/E:(1,2)(11,12)(18,19,20)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.4 chk=CoII_L_acac_opt1.chk Mem=57428MB NProc=16 #p PBE1PBE/Def2TZVPP EmpiricalDispersion=GD3BJ scrf(smd,solvent=aceton 1/29=7,38=1,172=1/1 2/12=2,40=1/2 3/5=44,7=202,11=2,14=-4,25=1,30=1,70=32201,72=2,74=-13,116=-2,124=41/1,2,3 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 coments Redundant internal coordinates found in file. (old form). 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 59 12 12 12 12 12 14 1 1 1 12 12 14 12 1 12 12 1 1 12 19 19 19 12 1 12 16 12 16 12 1 1 1 12 1 1 1 1 58.9331978 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 14.0030740 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 18.9984032 18.9984032 18.9984032 12.0000000 1.0078250 12.0000000 15.9949146 12.0000000 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 7 0 0 0 0 0 2 1 1 1 0 0 2 0 1 0 0 1 1 0 1 1 1 0 1 0 0 0 0 0 1 1 1 0 1 1 1 1 25.3800000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 4.5500000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 4.5500000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 6.7500000 6.7500000 6.7500000 3.6000000 1.0000000 3.6000000 5.6000000 3.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/CompChem/Gaussian/g16/l101.exe) Structure from the checkpoint file: "CoII_L_acac_opt1.chk" def2TZVPP (5D, 7F) 0.10000e-02 0.10000e-05 F 1118 A 973 A 973 1541 1118 97 96 2543.3156063270 38 38 38 1.00e+00 60 F IExCor= 1009 DFT=T Ex+Corr=PBE1PBE ExCW=0 ScaHFX= 0.250000 ScaDFX= 0.750000 0.750000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0440279425 PCM SMD-Coulomb. Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0.000000 2.800632 0.000000 4.136244 1.388773 0.000000 4.703276 2.389876 1.393816 0.000000 4.233423 2.747622 2.409302 1.388664 0.000000 2.932775 2.325826 2.742487 2.385229 1.390954 0.000000 1.956632 1.349148 2.386285 2.752663 2.380798 1.332579 0.000000 4.952447 2.160324 1.090299 2.165581 3.402868 3.832587 3.372596 0.000000 5.083683 3.836407 3.409912 2.171626 1.089450 2.151769 3.356379 4.323161 0.000000 3.002475 3.288484 3.832119 3.393165 2.176151 1.091052 2.060193 4.921753 2.512186 0.000000 2.802807 1.479469 2.539246 3.785621 4.222210 3.626829 2.375714 2.799845 5.309123 4.434064 0.000000 4.140372 2.541360 3.057955 4.445845 5.200590 4.850040 3.687325 2.786233 6.281866 5.741030 1.390162 0.000000 1.955550 2.371930 3.682643 4.752922 4.855002 3.906753 2.579514 4.110263 5.893162 4.432994 1.349226 2.390021 0.000000 4.713878 3.789352 4.445935 5.829105 6.514915 6.019132 4.761491 4.147739 7.602926 6.811889 2.394228 1.393503 2.764030 0.000000 4.955244 2.801983 2.787092 4.149666 5.147969 5.091450 4.113387 2.153209 6.184056 6.086706 2.160838 1.089819 3.374816 2.162329 0.000000 2.934920 3.624536 4.846527 6.012772 6.185538 5.231462 3.909238 5.088640 7.227614 5.696882 2.324657 2.743050 1.334965 2.394044 3.832639 0.000000 4.233778 4.215729 5.192506 6.505393 6.940246 6.181854 4.853600 5.140135 8.020177 6.795921 2.741216 2.402985 2.380954 1.390813 3.396888 1.390614 0.000000 3.001806 4.430084 5.736052 6.802997 6.796846 5.694377 4.433286 6.082967 7.788005 5.973618 3.286659 3.832802 2.059928 3.402715 4.921886 1.091243 2.179783 0.000000 5.084695 5.303582 6.274743 7.594423 8.021091 7.224832 5.892716 6.177037 9.098039 7.788043 3.830959 3.403826 3.356907 2.170103 4.317202 2.150413 1.090405 2.515548 0.000000 6.213331 3.771148 2.500392 1.512451 2.530434 3.790118 4.264866 2.706471 2.776842 4.700231 5.039479 5.418752 6.136385 6.806580 4.855923 7.339196 7.667170 8.195835 8.740123 0.000000 6.759887 4.223890 2.924145 2.348691 3.440910 4.583446 4.892332 2.808508 3.732225 5.519275 5.315699 5.502076 6.474455 6.836540 4.836095 7.592493 7.787402 8.494952 8.826996 1.335987 0.000000 6.879232 4.753170 3.638424 2.363441 2.740483 4.130710 4.940867 4.008374 2.434362 4.819598 6.132871 6.655311 7.111752 8.048449 6.156545 8.375719 8.827641 9.155528 9.911937 1.331198 2.152794 0.000000 6.799359 4.231725 2.930927 2.348665 3.436003 4.584664 4.899346 2.822103 3.723228 5.520618 5.327262 5.484251 6.511968 6.827313 4.781972 7.629685 7.804702 8.546022 8.845923 1.335989 2.150683 2.152884 0.000000 3.224493 5.970796 7.229507 7.502097 6.624688 5.246196 4.867546 8.128622 7.126721 4.617473 5.974603 7.237132 4.870535 7.519992 8.134148 5.255874 6.635814 4.626723 7.140530 8.985666 9.610324 9.357602 9.672630 0.000000 4.314150 7.053244 8.297439 8.516269 7.573814 6.214389 5.925146 9.209527 7.995159 5.493812 7.057232 8.305603 5.928454 8.535304 9.215552 6.224818 7.586627 5.504106 8.011235 9.984130 10.621800 10.289078 10.689251 1.089660 0.000000 2.843180 5.619806 6.973148 7.500847 6.851231 5.469469 4.756388 7.745521 7.530750 5.098514 5.288881 6.418422 4.033956 6.491376 7.402966 4.133172 5.471741 3.362639 5.867837 9.011552 9.542440 9.572015 9.621407 1.403745 2.145874 0.000000 1.890306 4.522309 5.901634 6.575879 6.106461 4.773839 3.841916 6.600364 6.910864 4.644025 4.051922 5.150356 2.771146 5.238135 6.145040 2.910221 4.278810 2.276704 4.783635 8.080744 8.559434 8.764544 8.637037 2.369283 3.317067 1.271998 0.000000 2.843991 5.284621 6.410087 6.472513 5.459079 4.122823 4.030098 7.396425 5.852831 3.352419 5.622632 6.978942 4.757777 7.515580 7.749103 5.476806 6.858177 5.104879 7.539957 7.911122 8.608892 8.160671 8.643582 1.403493 2.145688 2.473356 2.903122 0.000000 1.890807 4.047542 5.142585 5.220963 4.268969 2.901267 2.767251 6.138830 4.772793 2.269034 4.523814 5.905350 3.841205 6.587004 6.602130 4.777921 6.108808 4.646548 6.914824 6.677315 7.379714 6.998714 7.395490 2.368782 3.316794 2.902351 2.752470 1.272183 0.000000 4.186403 6.867978 8.247124 8.885006 8.309526 6.936862 6.138318 8.932089 9.017907 6.598018 6.308250 7.267900 4.974757 7.071642 8.316109 4.685657 5.863630 3.689622 5.990138 10.394121 10.870155 11.013725 10.965507 2.517464 2.693703 1.500793 2.346006 3.832695 4.397940 0.000000 5.010477 7.767313 9.130500 9.668289 8.979826 7.592560 6.927125 9.870892 9.601737 7.121284 7.313292 8.322868 5.996990 8.163155 9.358792 5.773835 6.960226 4.785798 7.070650 11.177749 11.688992 11.709671 11.790220 2.633558 2.344127 2.171667 3.279093 4.036911 4.862002 1.096643 0.000000 4.463272 7.014037 8.400408 9.127742 8.640061 7.286853 6.397252 9.019746 9.399820 7.029597 6.320598 7.166879 4.986238 6.845680 8.230411 4.523357 5.587506 3.492164 5.606077 10.630246 11.152176 11.315943 11.077174 3.217479 3.438331 2.130050 2.647511 4.445220 4.889968 1.101224 1.791985 0.000000 4.453360 6.974207 8.341445 9.063033 8.586696 7.252186 6.370779 8.953345 9.343519 7.007787 6.294932 7.151905 4.966790 6.847797 8.212456 4.526718 5.600505 3.509538 5.636103 10.551439 10.897371 11.234394 11.165948 3.250680 3.482870 2.133994 2.620256 4.479025 4.914686 1.100662 1.794425 1.772721 0.000000 4.187100 6.302695 7.257420 7.049636 5.846088 4.673236 4.969199 8.307129 5.969261 3.676582 6.869666 8.251578 6.138754 8.898424 8.934011 6.943585 8.315522 6.604182 9.026623 8.374584 9.142902 8.388671 9.162799 2.517552 2.694060 3.832948 4.398700 1.500738 2.346268 5.028995 4.975075 5.676947 5.717322 0.000000 4.457109 6.300807 7.155766 6.840148 5.593255 4.521785 4.968959 8.219118 5.624370 3.498346 6.985513 8.357002 6.376318 9.085089 8.968756 7.261641 8.597282 7.012769 9.355299 8.103222 8.999856 8.039582 8.796963 3.250564 3.482942 4.478683 4.915120 2.134112 2.621160 5.716386 5.710832 6.212342 6.492045 1.100660 0.000000 5.011248 7.308254 8.312775 8.141140 6.942493 5.761470 5.991910 9.350384 7.048950 4.772765 7.770057 9.136593 6.928749 9.684183 9.874480 7.601004 8.988664 7.129296 9.613713 9.470846 10.228116 9.473627 10.254528 2.633856 2.344734 4.037451 4.862880 2.171586 3.279323 4.975280 4.683122 5.656150 5.711893 1.096643 1.794383 0.000000 4.460832 6.302468 7.140495 6.807885 5.557275 4.503140 4.971791 8.203650 5.573603 3.477337 7.004193 8.390985 6.390742 9.128707 9.005185 7.288459 8.637675 7.034719 9.401522 8.058329 8.743167 7.980239 8.969018 3.217690 3.438930 4.445921 4.890955 2.129930 2.647268 5.677844 5.656802 6.429889 6.214414 1.101238 1.772764 1.791967 0.000000 5.804417 4.690820 5.138731 6.531487 7.354060 6.978612 5.761390 4.638510 8.431952 7.820322 3.388096 2.157553 3.855465 1.091443 2.494354 3.391858 2.161874 4.323563 2.517542 7.343936 7.268350 8.634756 7.241647 8.586525 9.589486 7.521345 6.281461 8.605630 7.674540 8.013109 9.109274 7.731265 7.739795 9.988591 10.162153 10.773408 10.213722 0.000000 C16H14CoF3N2O2(1+,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 0 368.1118095999998 AuxInfo=1/0/N:14,17,12,5,16,6,3,4,11,2,20,21,22,23,13,7;30,34,24,26,28,27,29;1/E:(12,13,14);(1,2)(4,5)(6,7);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15-1,16-1;3.3,4.3,5.3,6-1,7-1;/rA:38nCoC3C3C3C3C3NHHHC3C3NC3HC3C3HHCFFFC3HC3OC3OCHHHCHHHH/rB:;s2;s3;s4;s5;s1s2s6;s3;s5;s6;s2;s11;s1s11;s12;s12;s13;s14s16;s16;s17;s4;s20;s20;s20;;s24;s24;s1s26;s24;s1s28;s26;s30;s30;s30;s28;s34;s34;s34;s14;/rC:1.4256,-.0763,-.0188;-1.2738,.6699,-.0334;-2.6588,.5762,.0067;-3.2371,-.692,.0113;-2.4311,-1.8221,-.0288;-1.0519,-1.6451,-.0641;-.4977,-.4333,-.064;-3.2779,1.473,.0402;-2.8488,-2.8283,-.027;-.3605,-2.4887,-.0904;-.5188,1.9422,-.04;-1.0989,3.2046,-.0889;.8205,1.7831,-.0012;-.267,4.3225,-.0958;-2.182,3.3189,-.1274;1.6201,2.8521,-.005;1.1118,4.1457,-.051;2.691,2.6453,.0286;1.796,4.9947,-.0552;-4.7448,-.8014,.0617;-5.23,-.2094,1.1567;-5.1589,-2.0665,.0701;-5.3025,-.1998,-.9927;4.1926,-1.731,.0354;5.1278,-2.29,.0562;4.2543,-.3307,.1121;3.2403,.4373,.1082;2.9916,-2.4498,-.0676;1.8359,-1.9198,-.1112;5.5832,.3609,.2027;6.4222,-.3443,.2397;5.7024,1.0211,-.6706;5.6,.9994,1.0991;3.0134,-3.9491,-.1295;2.4893,-4.283,-1.038;4.0321,-4.3551,-.1246;2.4588,-4.3502,.7332;-.6985,5.3241,-.1375;/R:/0/N:30,34,14,17,12,5,16,6,24,3,26,28,4,11,2,20,1,21,22,23,13,7,27,29/E:(1,2)(11,12)(18,19,20)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.4 0.3407837 0.1321268 0.0970180 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 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= 1077 1077 1077 1077 1077 MxSgAt= 38 MxSgA2= 38. 1 open 1 1 1 -2559.37414533925 -2559.39126507873 -0.017119739472 -2559.38763206859 0.003633010134 -2559.39361684031 -0.005984771714 -2559.39397342740 -0.000356587095 -2559.39400689040 -0.000033462998 -2559.39401191912 -0.000005028718 -2559.39401259836 -0.000000679244 -2559.39401274465 -0.000000146290 -2559.39401281901 -0.000000074361 -2559.39401286978 -0.000000050773 -2559.39401290836 -0.000000038571 -2559.39401293925 -0.000000030891 -2559.39401296427 -0.000000025023 -2559.39401298641 -0.000000022143 -2559.39401301177 -0.000000025355 -2559.39401302465 -0.000000012878 -2559.39401303027 -0.000000005619 -2559.39401303168 -0.000000001413 -2559.39401303205 -0.000000000375 -2559.39401303217 -0.000000000112 -2559.39401303237 -0.000000000207 -2559.39401303247 -0.000000000093 -2559.39401303245 0.000000000013 -2559.39401303255 -0.000000000100 -2559.39401303268 -0.000000000131 -2559.39401303279 -0.000000000102 -2559.39401303295 -0.000000000160 -2559.39401303295 -0.000000000007 -2559.39401303293 0.000000000025 -2559.39401303 30 0.7567 2.551900224371e+03 -1.111602133424e+04 3.461458692934e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7527202816 LenX= 7524674826 LenY= 7523423784 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. 0.7567 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 Co C C C C C N H H H C C N C H C C H H C F F F C H C O C O C H H H C H H H H 59 13 13 13 13 13 14 1 1 1 13 13 14 13 1 13 13 1 1 13 19 19 19 13 1 13 17 13 17 13 1 1 1 13 1 1 1 1 0.45460 0.00015 0.00002 -0.00020 -0.00036 -0.00069 -0.01585 -0.00010 -0.00006 -0.00010 0.00022 -0.00003 -0.01652 -0.00013 -0.00010 -0.00061 -0.00040 -0.00012 -0.00006 0.00014 -0.00011 0.00000 -0.00011 0.00129 0.00006 0.00009 -0.00411 0.00008 -0.00407 -0.00127 -0.00009 -0.00002 -0.00001 -0.00127 -0.00001 -0.00009 -0.00003 0.00004 480.93232 0.17139 0.02053 -0.22390 -0.40581 -0.78051 -5.12233 -0.42761 -0.24685 -0.43434 0.24484 -0.03929 -5.33886 -0.14998 -0.45048 -0.68419 -0.44638 -0.53524 -0.26944 0.15202 -0.47108 0.01682 -0.48010 1.44798 0.28801 0.10072 2.48912 0.08874 2.46665 -1.42825 -0.41334 -0.11132 -0.05530 -1.42217 -0.05627 -0.40818 -0.11405 0.18572 171.60861 0.06116 0.00733 -0.07989 -0.14480 -0.27851 -1.82778 -0.15258 -0.08808 -0.15498 0.08737 -0.01402 -1.90504 -0.05352 -0.16074 -0.24413 -0.15928 -0.19099 -0.09614 0.05425 -0.16809 0.00600 -0.17131 0.51668 0.10277 0.03594 0.88818 0.03166 0.88016 -0.50964 -0.14749 -0.03972 -0.01973 -0.50747 -0.02008 -0.14565 -0.04070 0.06627 160.42175 0.05717 0.00685 -0.07469 -0.13536 -0.26035 -1.70863 -0.14264 -0.08234 -0.14488 0.08167 -0.01311 -1.78085 -0.05003 -0.15026 -0.22822 -0.14890 -0.17854 -0.08988 0.05071 -0.15714 0.00561 -0.16014 0.48299 0.09607 0.03360 0.83028 0.02960 0.82279 -0.47641 -0.13787 -0.03713 -0.01845 -0.47438 -0.01877 -0.13615 -0.03804 0.06195 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 -1.364838 0.013632 0.002246 0.004660 0.000767 0.008011 -0.000107 0.001996 0.001170 0.000151 0.001845 -0.000271 -0.006526 0.000757 0.000648 -0.003702 -0.002157 -0.003146 -0.001178 0.001176 0.000316 0.000873 0.000250 0.005438 0.002069 0.011842 0.000231 0.000251 0.018263 0.001530 0.002181 0.002838 0.002685 0.000136 -0.001282 -0.000411 -0.001302 -0.000298 -1.495222 -0.005170 -0.002442 0.000730 -0.001192 0.000702 -0.002819 -0.000935 -0.000204 0.004631 0.005939 0.000621 0.003483 0.003798 0.000415 0.011672 0.001931 0.007929 0.002145 -0.000526 -0.000213 -0.000304 -0.000189 -0.002525 -0.000483 -0.004136 -0.014275 0.007461 -0.032275 -0.000981 -0.001232 -0.001351 -0.001356 0.000424 0.002657 0.001367 0.002759 0.001029 2.860060 -0.008461 0.000196 -0.005390 0.000424 -0.008713 0.002927 -0.001061 -0.000965 -0.004782 -0.007784 -0.000350 0.003043 -0.004555 -0.001063 -0.007970 0.000226 -0.004783 -0.000967 -0.000650 -0.000103 -0.000569 -0.000061 -0.002913 -0.001586 -0.007706 0.014044 -0.007712 0.014012 -0.000549 -0.000949 -0.001486 -0.001329 -0.000560 -0.001375 -0.000956 -0.001457 -0.000731 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 -0.080122 -0.003852 -0.000975 0.000525 0.001861 0.006929 0.006069 -0.001138 0.001533 0.008056 -0.009868 -0.002435 0.003021 -0.001359 -0.001842 0.000651 0.000231 0.006228 0.000234 0.000204 0.000372 0.000373 0.000393 -0.007421 -0.002374 -0.000979 -0.035165 -0.007230 -0.025418 -0.000669 -0.000062 0.001040 0.001032 -0.001423 -0.001148 -0.001461 -0.001151 -0.000621 -0.166417 0.000188 0.000115 -0.000216 0.000111 0.000375 0.002043 -0.000031 0.000018 0.000247 -0.000167 -0.000060 -0.000791 0.000182 0.000052 0.000220 -0.000064 0.000125 -0.000008 -0.000012 -0.000003 -0.000029 0.000018 0.000178 0.000066 0.000721 -0.005234 0.000160 -0.001716 0.000108 0.000163 -0.000505 0.000978 -0.000043 -0.000363 -0.000045 0.000281 0.000013 -0.184854 -0.000247 -0.000046 0.000093 -0.000013 0.000462 0.000171 0.000013 0.000004 0.000348 -0.000130 0.000053 0.001531 -0.000187 -0.000046 0.000389 0.000051 0.000295 -0.000009 -0.000001 -0.000072 -0.000001 0.000049 -0.000091 -0.000058 0.000185 -0.005363 0.000363 -0.007001 -0.000035 -0.000010 0.000019 0.000088 0.000049 0.000801 0.000056 -0.000542 -0.000023 0.4446 0.8941 0.0543 0.8949 -0.446 0.0159 -0.0384 -0.0415 0.9984 -1.5463 -1.3279 2.8742 -195.264 -167.681 362.946 -69.675 -59.833 129.508 -65.133 -55.932 121.066 1 Co 59 0.0056 0.0811 0.9967 0.1935 0.9778 -0.0806 0.9811 -0.1933 0.0102 -0.0085 -0.0059 0.0144 -1.138 -0.793 1.931 -0.406 -0.283 0.689 -0.38 -0.265 0.644 2 C 13 0.1956 0.9806 0.0078 -0.0547 0.003 0.9985 0.9792 -0.1958 0.0542 -0.0026 2.0E-4 0.0024 -0.354 0.025 0.328 -0.126 0.009 0.117 -0.118 0.008 0.11 3 C 13 0.0223 -0.017 0.9996 -0.1293 0.9914 0.0198 0.9914 0.1297 -0.0199 -0.0054 7.0E-4 0.0047 -0.724 0.089 0.635 -0.258 0.032 0.227 -0.242 0.03 0.212 4 C 13 -0.5171 0.8555 0.025 -0.0381 -0.0522 0.9979 0.855 0.5151 0.0596 -0.0023 4.0E-4 0.0019 -0.311 0.056 0.254 -0.111 0.02 0.091 -0.104 0.019 0.085 5 C 13 -0.003 -0.0467 0.9989 -0.5173 0.855 0.0384 0.8558 0.5166 0.0267 -0.0087 -0.0035 0.0122 -1.172 -0.466 1.638 -0.418 -0.166 0.584 -0.391 -0.155 0.546 6 C 13 -0.633 0.7666 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-1476.7710 -713.5070 1.6690 -2.5084 37.0247 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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) GINC-NODO02 AIMARA 2025-11-25T00:00:00.000 0 coments 1 2 Version=ES64L-G16RevC.02 State=2-A HF=-2559.394013 S2=0.756697 S2-1=0. 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