Gaussian 16 GINC-BERON208 GRUFOR coments ES64L-G16RevC.02 20-Jan-2026 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 11 11 20 21 109 (5D, 7F) def2SVP 27 27 27 27 27 C1[X(C6H5)] C1[X(C6H5)] C1[X(C6H5)] C1[X(C6H5)] C1[X(C6H5)] UwB97XD def2SVP FOpt #p wB97xD/Def2SVP scrf=(cpcm,solvent=acetonitrile) opt freq SCF=(XQC) gfprint gfinput 72.0642 0 2 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11/rA:11nC0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;/rC:-2.1492,.3674,-.0007;-.7541,.3674,-.0007;-.0565,1.5751,-.0007;-.7542,2.7836,-.0019;-2.149,2.7835,-.0024;-2.8466,1.5754,-.0014;-2.699,-.5849,-.0003;-.2046,-.5851,.0006;1.0431,1.5752,-.0001;-.204,3.7358,-.002;-3.9462,1.5755,-.0016; /NFS_R1/Quicomp/gaussian/g16_C02/g16 Output=S2.log chk=S2.chk Mem=24000MB NProc=24 #p wB97xD/Def2SVP scrf=(cpcm,solvent=acetonitrile) opt freq SCF=(XQC) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,24=110,25=1,30=1,70=2101,71=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//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,70=2105,71=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//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 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 12 12 12 12 12 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 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 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 1 2 2 3 3 4 4 5 6 2 6 7 3 8 4 9 5 10 6 11 1.3952 1.3948 1.0996 1.3947 1.0997 1.3954 1.0997 1.3948 1.0997 1.3951 1.0996 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 2 2 6 1 1 3 2 2 4 3 3 5 4 1 1 5 1 1 1 2 2 2 3 3 3 4 4 4 5 6 6 6 6 7 7 3 8 8 4 9 9 5 10 10 6 5 11 11 119.9985 119.9972 120.0043 120.0086 119.9808 120.0106 119.9942 120.0128 119.993 119.994 119.9811 120.0249 120.0047 120.0 120.008 119.992 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 6 6 7 7 2 2 7 7 1 1 8 8 2 2 9 9 3 10 4 4 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 5 5 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 6 6 3 8 3 8 5 11 5 11 4 9 4 9 5 10 5 10 6 6 1 11 0.0323 179.9532 -179.9729 -0.052 0.0149 179.9892 -179.9798 -0.0056 -0.0568 179.9619 -179.9777 0.041 0.0341 -179.9964 -179.9846 -0.0151 0.0131 -179.9563 -0.0376 179.9881 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 115 A 109 A 185 115 193.7594124155 11 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt Berny optimization. local minimum Step number 4 out of a maximum of 57 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.02151 0.02153 0.02154 0.02155 0.02155 0.02156 0.02157 0.02159 0.13730 0.16000 0.16000 0.16001 0.16242 0.20165 0.22000 0.22480 0.33571 0.33721 0.33722 0.33933 0.34599 0.42294 0.43209 0.46406 0.46466 0.46828 0.51956 -6.65152161e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2.64030 2.65131 2.06539 2.64024 2.06359 2.65137 2.06539 2.60475 2.06547 2.60480 2.06547 2.09835 2.09698 2.08785 2.10596 2.08859 2.08864 2.09835 2.09703 2.08781 2.03308 2.11078 2.13933 2.19756 2.03308 2.11083 2.13927 0.00001 -3.14156 3.14158 0.00000 -0.00007 -3.14158 3.14155 0.00004 0.00006 3.14159 -3.14154 -0.00002 -0.00009 3.14157 3.14157 0.00005 0.00003 3.14156 0.00004 3.14156 -0.00003 0.00003 -0.00003 -0.00002 0.00002 0.00002 -0.00003 -0.00005 -0.00001 -0.00007 -0.00001 -0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00001 -0.00000 -0.00002 0.00002 0.00004 -0.00004 0.00000 -0.00004 0.00004 -0.00004 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 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00003 0.00001 -0.00001 -0.00002 0.00003 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 -0.00005 0.00006 -0.00009 -0.00002 0.00005 0.00003 -0.00009 -0.00011 -0.00001 -0.00013 -0.00001 -0.00001 -0.00010 0.00012 -0.00007 0.00005 0.00003 -0.00001 -0.00013 0.00014 0.00015 -0.00020 0.00005 -0.00019 0.00014 -0.00022 0.00008 -0.00003 -0.00005 0.00002 -0.00000 0.00011 -0.00002 0.00006 -0.00006 -0.00009 0.00000 -0.00007 0.00002 0.00013 0.00003 0.00003 -0.00007 -0.00005 0.00006 -0.00007 0.00006 -0.00005 0.00006 -0.00009 -0.00002 0.00005 0.00002 -0.00009 -0.00009 -0.00000 -0.00012 -0.00000 -0.00003 -0.00010 0.00012 -0.00005 0.00004 0.00001 -0.00003 -0.00012 0.00015 0.00014 -0.00022 0.00008 -0.00018 0.00014 -0.00025 0.00011 -0.00003 -0.00005 0.00002 -0.00000 0.00010 -0.00002 0.00006 -0.00006 -0.00009 0.00000 -0.00007 0.00002 0.00013 0.00002 0.00003 -0.00007 -0.00005 0.00005 -0.00007 0.00005 2.64025 2.65137 2.06530 2.64022 2.06363 2.65140 2.06530 2.60465 2.06547 2.60468 2.06547 2.09832 2.09688 2.08798 2.10591 2.08863 2.08865 2.09832 2.09691 2.08796 2.03322 2.11056 2.13941 2.19738 2.03322 2.11059 2.13938 -0.00001 3.14158 -3.14159 0.00000 0.00004 3.14159 -3.14157 -0.00002 -0.00003 -3.14159 3.14157 0.00001 0.00004 -3.14159 -3.14158 -0.00002 -0.00002 -3.14157 -0.00002 -3.14157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000022 0.000218 0.000096 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.754240e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 1 2 2 3 3 4 4 5 6 2 6 7 3 8 4 9 5 10 6 11 1.3972 1.403 1.093 1.3972 1.092 1.403 1.093 1.3784 1.093 1.3784 1.093 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 2 2 6 1 1 3 2 2 4 3 3 5 4 1 1 5 1 1 1 2 2 2 3 3 3 4 4 4 5 6 6 6 6 7 7 3 8 8 4 9 9 5 10 10 6 5 11 11 120.2266 120.1482 119.6252 120.6625 119.6675 119.67 120.2265 120.151 119.6225 116.4867 120.9387 122.5746 125.9109 116.4869 120.9418 122.5713 -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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 6 6 7 7 2 2 7 7 1 1 8 8 2 2 9 9 3 10 4 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 5 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 6 3 8 3 8 5 11 5 11 4 9 4 9 5 10 5 10 6 6 1 0.0008 180.0018 -180.0007 0.0002 -0.0038 180.0007 -180.0022 0.0022 0.0037 -180.0 180.0028 -0.001 -0.0049 -180.0011 -180.0012 0.0026 0.0018 -180.0021 0.0025 -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 -0.0034315299 C-PCM UFF Total charges None On-the-fly selection Acetonitrile 35.688000 1.806874 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11/rA:11nC0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;/rC:-2.1492,.3674,-.0007;-.7541,.3674,-.0007;-.0565,1.5751,-.0007;-.7542,2.7836,-.0019;-2.149,2.7836,-.0024;-2.8466,1.5753,-.0014;-2.699,-.5849,-.0003;-.2046,-.5851,.0006;1.0431,1.5752,-.0001;-.204,3.7358,-.002;-3.9462,1.5755,-.0016; 0.000000 1.395160 0.000000 2.416205 1.394712 0.000000 2.790065 2.416260 1.395427 0.000000 2.416183 2.789946 2.416356 1.394825 0.000000 1.394829 2.416183 2.790080 2.416236 1.395138 0.000000 1.099610 2.165553 3.412986 3.889675 3.413102 2.165331 0.000000 2.165414 1.099655 2.165330 3.413316 3.889601 3.412938 2.494427 0.000000 3.413229 2.165375 1.099680 2.165806 3.413209 3.889760 4.320860 2.494768 0.000000 3.889745 3.413024 2.165678 1.099680 2.165606 3.413344 4.989355 4.320917 2.494678 0.000000 2.165365 3.413128 3.889684 3.412999 2.165471 1.099604 2.494641 4.320704 4.989364 4.320988 0.000000 C6H5(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11/rA:11nC0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;/rC:1.2081,.6367,0;-.0003,1.3341,-.0003;-1.2081,.6367,.0002;-1.208,-.7587,-.0001;.0001,-1.4558,-.0002;1.2083,-.7581,.0002;2.1603,1.1867,0;-.0001,2.4338,.0003;-2.1606,1.1864,.0006;-2.1605,-1.3083,.0003;2.1605,-1.3079,.0003; 6.1242397 5.6864695 2.9486209 -10.33691 -10.31702 -10.31699 -10.31579 -10.31574 -10.31017 -0.96339 -0.84939 -0.84418 -0.70033 -0.69089 -0.61054 -0.54935 -0.53883 -0.51591 -0.47949 -0.47297 -0.43584 -0.34743 -0.34660 -0.34332 0.04971 0.05193 0.14802 0.18366 0.20038 0.22455 0.22479 0.23769 0.34647 0.36407 0.37770 0.37892 0.42676 0.48202 0.48784 0.49061 0.52203 0.54255 0.55539 0.57965 0.58899 0.61357 0.61408 0.63058 0.68283 0.68285 0.68537 0.71833 0.75070 0.75198 0.75908 0.80116 0.80794 0.81064 0.82532 0.86197 0.86303 0.91929 0.99029 1.10964 1.16204 1.24211 1.31922 1.32002 1.34767 1.34993 1.38056 1.49043 1.49440 1.71661 1.73789 1.78276 1.81014 1.81432 1.81960 1.82920 1.84580 1.86563 1.90128 1.90714 1.98602 2.02194 2.05152 2.05761 2.07425 2.13844 2.21035 2.21282 2.23125 2.34712 2.36970 2.37194 2.37796 2.40732 2.41746 2.59690 2.66119 2.68029 2.72218 2.78890 2.79184 2.88004 2.93457 2.94064 3.07945 3.17527 3.26979 3.66162 -10.32274 -10.31722 -10.31719 -10.31458 -10.31453 -10.31087 -0.95585 -0.84606 -0.83154 -0.69576 -0.67785 -0.60280 -0.54059 -0.53205 -0.51183 -0.46870 -0.46506 -0.43038 -0.34432 -0.33600 -0.02826 0.05093 0.06316 0.14947 0.18450 0.20109 0.22551 0.23316 0.23827 0.35062 0.36559 0.38272 0.39316 0.43177 0.48880 0.49155 0.49429 0.52983 0.54515 0.55737 0.58200 0.61425 0.61746 0.63578 0.64015 0.68287 0.68783 0.69007 0.72168 0.75293 0.75423 0.76175 0.81029 0.81046 0.81515 0.82682 0.86441 0.86896 0.92477 0.99548 1.11198 1.16546 1.24446 1.32046 1.32455 1.34907 1.35218 1.38397 1.49354 1.52392 1.72375 1.74346 1.78885 1.81578 1.82143 1.82846 1.83441 1.85457 1.87022 1.90572 1.93005 1.99865 2.02357 2.05292 2.05870 2.08987 2.14087 2.21464 2.22013 2.23935 2.36275 2.37875 2.38297 2.38426 2.41837 2.41891 2.60119 2.66387 2.68981 2.72944 2.79069 2.79248 2.90445 2.93836 2.94477 3.08771 3.17925 3.27683 3.66776 2-A. -0.0001 1.1828 0.0013 1.1828 -29.3044 -33.2911 -38.7186 0.0005 -0.0011 0.0005 4.4670 0.4802 -4.9472 0.0005 -0.0011 0.0005 -0.0057 11.8349 0.0020 0.0034 0.3278 0.0053 0.0011 0.8690 0.0050 -0.0009 -257.2877 -266.7921 -43.0341 0.0011 -0.0067 0.0042 0.0042 -0.0014 0.0004 -81.8771 -61.3989 -57.4995 -0.0004 -0.0021 -0.0001 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11/rA:11nC0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;/rC:-2.1553,.3644,-.0007;-.7566,.3716,-.0002;-.051,1.5791,-.0008;-.741,2.7955,-.0017;-2.1217,2.7363,-.0021;-2.8635,1.5701,-.0017;-2.7027,-.5804,-.0003;-.2109,-.574,.0005;1.0409,1.5808,-.0006;-.2003,3.7473,-.002;-3.9582,1.5781,-.0019; 0.000000 1.398754 0.000000 2.429743 1.398551 0.000000 2.812579 2.423977 1.398479 0.000000 2.372166 2.730505 2.372152 1.382004 0.000000 1.398272 2.423963 2.812555 2.450909 1.382205 0.000000 1.091920 2.166473 3.419786 3.904497 3.367241 2.156474 0.000000 2.159039 1.091745 2.159017 3.410946 3.822250 3.410800 2.491819 0.000000 3.419894 2.166414 1.091915 2.156517 3.367109 3.904469 4.322688 2.492057 0.000000 3.907191 3.421251 2.173341 1.094654 2.171167 3.439955 4.999110 4.321309 2.496818 0.000000 2.173321 3.421379 3.907172 3.439816 2.171181 1.094660 2.497081 4.321309 4.999085 4.339018 0.000000 C6H5(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11/rA:11nC0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;/rC:1.2149,.6311,0;0,1.3242,0;-1.2148,.6313,-.0001;-1.2255,-.7672,.0001;-.0001,-1.4063,0;1.2254,-.7672,0;2.1614,1.1756,0;.0002,2.416,.0001;-2.1613,1.1757,-.0001;-2.1696,-1.3211,.0001;2.1694,-1.3215,0; 6.2709765 5.5925327 2.9561777 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11/rA:11nC0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;/rC:-2.1539,.3649,-.0007;-.7569,.372,-.0003;-.0521,1.5782,-.0007;-.7417,2.8002,-.0018;-2.1179,2.7296,-.0021;-2.8672,1.5731,-.0015;-2.6978,-.583,-.0003;-.211,-.5737,.0004;1.0407,1.5752,-.0004;-.2025,3.7507,-.0022;-3.96,1.5817,-.0019; 0.000000 1.397077 0.000000 2.426928 1.397009 0.000000 2.815176 2.428254 1.403196 0.000000 2.365014 2.722252 2.365029 1.377971 0.000000 1.403117 2.428252 2.815182 2.454291 1.378027 0.000000 1.092809 2.163130 3.416214 3.907977 3.362988 2.162798 0.000000 2.157752 1.091938 2.157748 3.415395 3.814190 3.415343 2.486791 0.000000 3.416265 2.163132 1.092809 2.162812 3.362959 3.907983 4.316759 2.486907 0.000000 3.907969 3.423921 2.177761 1.092828 2.170571 3.441334 5.000775 4.324454 2.505708 0.000000 2.177760 3.423972 3.907974 3.441279 2.170553 1.092828 2.505824 4.324458 5.000782 4.338654 0.000000 C6H5(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11/rA:11nC0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;/rC:1.2135,.6316,0;0,1.3238,0;-1.2135,.6316,.0001;-1.2271,-.7715,0;0,-1.3984,0;1.2272,-.7715,0;2.1584,1.1806,0;0,2.4158,0;-2.1584,1.1805,.0001;-2.1693,-1.3252,0;2.1693,-1.3252,0; 6.2757344 5.5931465 2.9574062 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11/rA:11nC0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;/rC:-2.1545,.3648,-.0007;-.7573,.3728,-.0003;-.0517,1.5786,-.0008;-.7413,2.8005,-.0017;-2.1178,2.7295,-.0021;-2.8677,1.573,-.0016;-2.698,-.5835,-.0002;-.2114,-.573,.0005;1.0413,1.5751,-.0005;-.201,3.7507,-.0021;-3.9607,1.5804,-.0019; 0.000000 1.397187 0.000000 2.428010 1.397156 0.000000 2.816035 2.427811 1.403047 0.000000 2.365048 2.721271 2.365051 1.378372 0.000000 1.403012 2.427809 2.816035 2.455328 1.378400 0.000000 1.092956 2.163467 3.417255 3.908980 3.363417 2.163104 0.000000 2.157539 1.092003 2.157538 3.414866 3.813274 3.414841 2.486619 0.000000 3.417278 2.163468 1.092956 2.163107 3.363398 3.908980 4.317591 2.486676 0.000000 3.909006 3.423407 2.177162 1.093001 2.171824 3.442909 5.001959 4.323665 2.505244 0.000000 2.177163 3.423430 3.909006 3.442882 2.171816 1.093001 2.505304 4.323667 5.001959 4.341123 0.000000 C6H5(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11/rA:11nC0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;/rC:1.214,.6315,0;0,1.3231,0;-1.214,.6316,0;-1.2277,-.7714,0;0,-1.3982,0;1.2277,-.7714,0;2.1588,1.181,0;0,2.4151,0;-2.1588,1.181,0;-2.1706,-1.3242,0;2.1705,-1.3242,0; 6.2790362 5.5884142 2.9568150 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11/rA:11nC0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;/rC:-2.1545,.3648,-.0007;-.7573,.3728,-.0003;-.0517,1.5786,-.0008;-.7413,2.8005,-.0017;-2.1178,2.7295,-.0021;-2.8677,1.573,-.0016;-2.698,-.5835,-.0002;-.2114,-.573,.0005;1.0413,1.5751,-.0005;-.201,3.7507,-.0021;-3.9607,1.5804,-.0019; 0.000000 1.397187 0.000000 2.428010 1.397156 0.000000 2.816035 2.427811 1.403047 0.000000 2.365048 2.721271 2.365051 1.378372 0.000000 1.403012 2.427809 2.816035 2.455328 1.378400 0.000000 1.092956 2.163467 3.417255 3.908980 3.363417 2.163104 0.000000 2.157539 1.092003 2.157538 3.414866 3.813274 3.414841 2.486619 0.000000 3.417278 2.163468 1.092956 2.163107 3.363398 3.908980 4.317591 2.486676 0.000000 3.909006 3.423407 2.177162 1.093001 2.171824 3.442909 5.001959 4.323665 2.505244 0.000000 2.177163 3.423430 3.909006 3.442882 2.171816 1.093001 2.505304 4.323667 5.001959 4.341123 0.000000 C6H5(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11/rA:11nC0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;/rC:1.214,.6315,0;0,1.3231,0;-1.214,.6316,0;-1.2277,-.7714,0;0,-1.3982,0;1.2277,-.7714,0;2.1588,1.181,0;0,2.4151,0;-2.1588,1.181,0;-2.1706,-1.3242,0;2.1705,-1.3242,0; 6.2790362 5.5884142 2.9568150 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= 115 115 115 115 115 MxSgAt= 11 MxSgA2= 11. 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= 115 115 115 115 115 MxSgAt= 11 MxSgA2= 11. 1 0.7630 1 2 3 4 5 6 7 8 9 10 11 C C C C C C H H H H H 13 13 13 13 13 13 1 1 1 1 1 0.05176 -0.01453 0.05185 0.01519 0.61303 0.01522 0.00193 0.00145 0.00193 0.00931 0.00930 58.18766 -16.33968 58.29406 17.07329 689.16201 17.11237 8.61837 6.49517 8.61855 41.61153 41.54909 20.76280 -5.83040 20.80077 6.09217 245.91014 6.10612 3.07525 2.31764 3.07531 14.84803 14.82575 19.40931 -5.45033 19.44481 5.69504 229.87970 5.70807 2.87478 2.16655 2.87484 13.88011 13.85929 1 2 3 4 5 6 7 8 9 10 11 -0.044615 0.024702 -0.044667 0.054311 -0.524798 0.054142 0.003858 0.001860 0.003868 0.022549 0.022564 0.044600 0.036663 0.044686 0.058682 0.882682 0.058700 0.001417 0.000744 0.001411 -0.009451 -0.009459 0.000015 -0.061365 -0.000019 -0.112993 -0.357883 -0.112842 -0.005275 -0.002604 -0.005279 -0.013098 -0.013105 1 2 3 4 5 6 7 8 9 10 11 0.007156 0.000005 -0.007189 -0.064901 -0.000339 0.064902 0.007535 -0.000002 -0.007535 -0.007800 0.007796 -0.000009 -0.000009 0.000021 -0.000067 -0.000035 0.000055 0.000000 -0.000000 -0.000003 -0.000014 0.000010 0.000001 0.000007 0.000014 0.000075 0.000005 0.000029 0.000001 -0.000001 0.000003 0.000000 0.000001 0.9968 -0.0794 2.0E-4 -2.0E-4 0.0 1.0 0.0794 0.9968 0.0 -0.0452 0.0 0.0452 -6.063 0.002 6.061 -2.164 0.001 2.163 -2.023 0.001 2.022 1 C 13 1.0E-4 -1.0E-4 1.0 1.0 -4.0E-4 -1.0E-4 4.0E-4 1.0 1.0E-4 -0.0614 0.0247 0.0367 -8.235 3.315 4.92 -2.938 1.183 1.755 -2.747 1.106 1.641 2 C 13 0.9968 0.0797 -5.0E-4 5.0E-4 -2.0E-4 1.0 -0.0797 0.9968 3.0E-4 -0.0452 -0.0 0.0453 -6.071 -0.003 6.074 -2.166 -0.001 2.167 -2.025 -0.001 2.026 3 C 13 3.0E-4 -3.0E-4 1.0 0.7189 0.6951 0.0 -0.6951 0.7189 4.0E-4 -0.113 -0.0084 0.1214 -15.163 -1.133 16.295 -5.41 -0.404 5.815 -5.058 -0.378 5.436 4 C 13 1.0 2.0E-4 2.0E-4 -2.0E-4 -0.0 1.0 -2.0E-4 1.0 0.0 -0.5248 -0.3579 0.8827 -70.423 -48.025 118.447 -25.129 -17.136 42.265 -23.491 -16.019 39.51 5 C 13 -3.0E-4 -1.0E-4 1.0 0.7194 -0.6946 2.0E-4 0.6946 0.7194 3.0E-4 -0.1128 -0.0085 0.1214 -15.142 -1.143 16.286 -5.403 -0.408 5.811 -5.051 -0.381 5.432 6 C 13 0.002 -0.0025 1.0 -0.6481 0.7615 0.0032 0.7615 0.6481 0.0 -0.0053 -0.005 0.0103 -2.815 -2.665 5.48 -1.004 -0.951 1.955 -0.939 -0.889 1.828 7 H 1 1.0E-4 2.0E-4 1.0 0.0014 1.0 -2.0E-4 1.0 -0.0014 -1.0E-4 -0.0026 7.0E-4 0.0019 -1.39 0.397 0.993 -0.496 0.142 0.354 -0.463 0.132 0.331 8 H 1 -0.0012 -0.0018 1.0 0.6477 0.7619 0.0022 0.7619 -0.6477 -3.0E-4 -0.0053 -0.005 0.0103 -2.817 -2.665 5.482 -1.005 -0.951 1.956 -0.94 -0.889 1.828 9 H 1 7.0E-4 0.0013 1.0 0.2249 0.9744 -0.0014 0.9744 -0.2249 -4.0E-4 -0.0131 -0.0113 0.0243 -6.988 -6.003 12.992 -2.494 -2.142 4.636 -2.331 -2.002 4.334 10 H 1 -2.79819195e-05 4.65365121e-01 4.92042830e-04 1 2 3 4 5 6 7 8 9 10 11 6 6 6 6 6 6 1 1 1 1 1 0.002588203 -0.005756797 -0.000025088 0.002762676 -0.005219788 0.000127148 0.003666161 -0.004626357 -0.000061388 -0.006851760 0.024613582 0.000019445 0.018986571 -0.033012352 0.000056946 -0.017978343 0.018678782 -0.000069005 0.001403611 0.004927264 0.000002694 -0.002535865 0.004436736 -0.000043118 -0.005016361 0.001244648 -0.000004652 -0.000218954 -0.003623502 -0.000013125 0.003194061 -0.001662215 0.000010145 0.033012352 0.009518738 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/l716.exe) 0.7618 0.7614 open 1 1 1 -231.313864977408 -231.313865369576 -0.000000392168 -231.313865386714 -0.000000017138 -231.313865393147 -0.000000006433 -231.313865393537 -0.000000000390 -231.313865393599 -0.000000000062 -231.313865393625 -0.000000000026 -231.313865393639 -0.000000000014 -231.313865393648 -0.000000000008 -231.313865393651 -0.000000000004 -231.313865393652 -0.000000000001 -231.313865394 11 0.7615 2.287038016277e+02 -9.231045727308e+02 2.689663582019e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3073805162 LenY= 3073791496 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. 0.7615 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 C C C C C C H H H H H 13 13 13 13 13 13 1 1 1 1 1 0.05767 -0.01304 0.05768 0.00790 0.51358 0.00790 0.00242 0.00123 0.00242 0.01033 0.01033 64.83564 -14.66274 64.84473 8.88300 577.35736 8.88615 10.83332 5.50617 10.83293 46.17465 46.16971 23.13497 -5.23203 23.13821 3.16968 206.01546 3.17080 3.86560 1.96474 3.86546 16.47626 16.47450 21.62684 -4.89096 21.62987 2.96305 192.58568 2.96410 3.61361 1.83666 3.61348 15.40220 15.40056 1 2 3 4 5 6 7 8 9 10 11 -0.045739 0.022006 -0.045744 0.059166 -0.540561 0.059158 0.004292 0.001561 0.004293 0.022228 0.022229 0.048601 0.035411 0.048610 0.049656 0.926466 0.049655 0.001416 0.001288 0.001416 -0.009540 -0.009541 -0.002863 -0.057418 -0.002866 -0.108822 -0.385906 -0.108813 -0.005708 -0.002848 -0.005709 -0.012688 -0.012688 1 2 3 4 5 6 7 8 9 10 11 0.007263 0.000001 -0.007265 -0.060820 -0.000012 0.060819 0.007858 -0.000000 -0.007858 -0.006607 0.006606 -0.000000 0.000002 -0.000001 0.000001 0.000005 -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 0.000004 0.000001 -0.000004 -0.000005 -0.000009 0.000003 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.9971 -0.0763 0.0 -0.0 -1.0E-4 1.0 0.0763 0.9971 1.0E-4 -0.0463 -0.0029 0.0492 -6.212 -0.384 6.596 -2.217 -0.137 2.354 -2.072 -0.128 2.2 1 C 13 -0.0 -0.0 1.0 1.0 -0.0 0.0 0.0 1.0 0.0 -0.0574 0.022 0.0354 -7.705 2.953 4.752 -2.749 1.054 1.696 -2.57 0.985 1.585 2 C 13 0.9971 0.0763 0.0 -0.0 1.0E-4 1.0 -0.0763 0.9971 -1.0E-4 -0.0463 -0.0029 0.0492 -6.213 -0.385 6.598 -2.217 -0.137 2.354 -2.072 -0.128 2.201 3 C 13 0.0 0.0 1.0 0.679 0.7341 -0.0 0.7341 -0.679 0.0 -0.1088 -0.0066 0.1154 -14.603 -0.885 15.488 -5.211 -0.316 5.526 -4.871 -0.295 5.166 4 C 13 1.0 0.0 -0.0 0.0 0.0 1.0 -0.0 1.0 -0.0 -0.5406 -0.3859 0.9265 -72.538 -51.785 124.323 -25.883 -18.478 44.362 -24.196 -17.274 41.47 5 C 13 0.0 -0.0 1.0 -0.679 0.7341 0.0 0.7341 0.679 0.0 -0.1088 -0.0066 0.1154 -14.602 -0.885 15.487 -5.21 -0.316 5.526 -4.871 -0.295 5.166 6 C 13 1.0E-4 -1.0E-4 1.0 -0.6403 0.7681 1.0E-4 0.7681 0.6403 0.0 -0.0057 -0.0051 0.0108 -3.046 -2.739 5.785 -1.087 -0.977 2.064 -1.016 -0.914 1.93 7 H 1 -0.0 0.0 1.0 3.0E-4 1.0 -0.0 1.0 -3.0E-4 0.0 -0.0028 0.0013 0.0016 -1.52 0.687 0.833 -0.542 0.245 0.297 -0.507 0.229 0.278 8 H 1 1.0E-4 2.0E-4 1.0 0.6403 0.7681 -2.0E-4 0.7681 -0.6403 0.0 -0.0057 -0.0051 0.0108 -3.046 -2.739 5.785 -1.087 -0.977 2.064 -1.016 -0.914 1.93 9 H 1 -0.0 -0.0 1.0 0.1958 0.9806 0.0 0.9806 -0.1958 0.0 -0.0127 -0.0109 0.0235 -6.77 -5.794 12.564 -2.416 -2.067 4.483 -2.258 -1.933 4.191 10 H 1 PT607.700S 2026-01-20T17:10:47.000 -10.32996 -10.31643 -10.31641 -10.31597 -10.31593 -10.30891 -0.96498 -0.85164 -0.84292 -0.70355 -0.68885 -0.61219 -0.55011 -0.54193 -0.52109 -0.47901 -0.47376 -0.44321 -0.34615 -0.34329 -0.33138 0.04880 0.05462 0.15049 0.18484 0.20049 0.22561 0.22572 0.23826 0.34811 0.35827 0.37507 0.39179 0.42507 0.48419 0.48514 0.48990 0.51005 0.54269 0.55852 0.57489 0.59051 0.61305 0.61493 0.64187 0.68210 0.68454 0.70068 0.72373 0.75327 0.75921 0.76078 0.80412 0.80885 0.81296 0.82476 0.85755 0.87343 0.92909 0.99271 1.10781 1.17620 1.24471 1.31212 1.32268 1.34156 1.34910 1.37548 1.51032 1.52275 1.69788 1.73476 1.78414 1.80407 1.81252 1.82683 1.83121 1.84917 1.86503 1.88825 1.90724 1.99185 2.03133 2.05163 2.05926 2.09736 2.13758 2.21193 2.22259 2.23708 2.32579 2.38108 2.38444 2.38791 2.39737 2.44049 2.60338 2.65546 2.70186 2.72775 2.79729 2.80746 2.90655 2.92167 2.95815 3.10545 3.19738 3.27299 3.67174 -10.31668 -10.31639 -10.31595 -10.31502 -10.31498 -10.30955 -0.95644 -0.84797 -0.83054 -0.69896 -0.67583 -0.60372 -0.54193 -0.53448 -0.51584 -0.46914 -0.46490 -0.43822 -0.34419 -0.33645 -0.01533 0.04801 0.06712 0.15234 0.18583 0.20137 0.22616 0.23378 0.23886 0.35313 0.35955 0.37866 0.40479 0.43106 0.48650 0.49267 0.49328 0.51760 0.54521 0.55996 0.57715 0.61508 0.61633 0.63651 0.65170 0.68220 0.68951 0.70415 0.72756 0.75425 0.76232 0.76437 0.80867 0.81066 0.82076 0.82863 0.86020 0.88007 0.93692 0.99863 1.11033 1.17924 1.24737 1.31434 1.32620 1.34314 1.35135 1.37867 1.51259 1.55238 1.71233 1.74072 1.79085 1.80989 1.81465 1.83220 1.83582 1.86093 1.86892 1.91161 1.91285 2.00520 2.03318 2.05303 2.06091 2.11556 2.14022 2.21369 2.23067 2.24616 2.33516 2.38959 2.39300 2.39485 2.40578 2.44635 2.60791 2.65817 2.71092 2.73554 2.79904 2.80818 2.92454 2.92768 2.96380 3.11380 3.20212 3.28178 3.67804 2-A. -3.17167530e-06 4.50159064e-01 5.29495486e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0000 1.1442 0.0000 1.1442 -28.8913 -33.4944 -38.6521 0.0000 0.0001 0.0000 4.7880 0.1849 -4.9728 0.0000 0.0001 0.0000 -0.0008 11.6544 0.0000 0.0006 -0.4950 0.0000 0.0000 0.7630 0.0001 0.0001 -258.2777 -262.4391 -42.9180 0.0001 0.0005 0.0000 0.0001 0.0001 0.0000 -80.7495 -61.8960 -56.4288 -0.0000 0.0001 -0.0000 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals: (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 2-A -231.3138654 0.76146 0. 0.750069 2.719E-9 3.498E-5 2.7043352,0.9928541,-3.6971893,1.4817812,0.0009458,-0.0023716 C01 [X(C6H5)] 0.2250572 -0.389862 0.000301 -0.000015491 -0.000048868 -0.000003433 -0.000016129 -0.000000270 -0.000002527 0.000048905 0.000019432 0.000007502 -0.000108824 -0.000021318 -0.000007359 -0.000007803 -0.000008144 -0.000000358 0.000070247 0.000114330 0.000007095 0.000031735 0.000018472 0.000000249 0.000010126 -0.000013903 0.000000043 -0.000031794 -0.000022130 -0.000000759 0.000013868 -0.000014062 0.000001306 0.000005159 -0.000023538 -0.000001759 72.0642 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11/rA:11nC0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;/rC:-2.1545,.3648,-.0007;-.7573,.3728,-.0003;-.0517,1.5786,-.0008;-.7413,2.8005,-.0017;-2.1178,2.7295,-.0021;-2.8677,1.573,-.0016;-2.698,-.5835,-.0002;-.2114,-.573,.0005;1.0413,1.5751,-.0005;-.201,3.7507,-.0021;-3.9607,1.5804,-.0019; Gaussian 16 GINC-BERON208 GRUFOR coments ES64L-G16RevC.02 27 C1[X(C6H5)] 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 72.0642 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11/rA:11nC0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;/rC:-2.1545,.3648,-.0007;-.7573,.3728,-.0003;-.0517,1.5786,-.0008;-.7413,2.8005,-.0017;-2.1178,2.7295,-.0021;-2.8677,1.573,-.0016;-2.698,-.5835,-.0002;-.2114,-.573,.0005;1.0413,1.5751,-.0005;-.201,3.7507,-.0021;-3.9607,1.5804,-.0019; coments Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 12 12 12 12 12 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 1 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /NFS_R1/Quicomp/gaussian/g16_C02/l101.exe) Structure from the checkpoint file: "S2.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 1 2 2 3 3 4 4 5 6 2 6 7 3 8 4 9 5 10 6 11 1.3972 1.403 1.093 1.3972 1.092 1.403 1.093 1.3784 1.093 1.3784 1.093 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 2 2 6 1 1 3 2 2 4 3 3 5 4 1 1 5 1 1 1 2 2 2 3 3 3 4 4 4 5 6 6 6 6 7 7 3 8 8 4 9 9 5 10 10 6 5 11 11 120.2266 120.1482 119.6252 120.6625 119.6675 119.67 120.2265 120.151 119.6225 116.4867 120.9387 122.5746 125.9109 116.4869 120.9418 122.5713 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 6 6 7 7 2 2 7 7 1 1 8 8 2 2 9 9 3 10 4 4 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 5 5 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 6 6 3 8 3 8 5 11 5 11 4 9 4 9 5 10 5 10 6 6 1 11 0.0008 -179.9982 179.9993 0.0002 -0.0038 -179.9993 179.9978 0.0022 0.0037 180.0 -179.9972 -0.001 -0.0049 179.9989 179.9988 0.0026 0.0018 179.9979 0.0025 179.9979 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. 0.01867 0.01880 0.02034 0.02545 0.02696 0.03017 0.03346 0.03551 0.10460 0.10727 0.11139 0.12094 0.12095 0.18047 0.18993 0.19981 0.28046 0.36155 0.36242 0.36380 0.36445 0.36627 0.42405 0.42871 0.47955 0.49525 0.52630 Angle between quadratic step and forces= 34.24 degrees. 1 2 0.00011429 0.00000002 0.00000002 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2.64030 2.65131 2.06539 2.64024 2.06359 2.65137 2.06539 2.60475 2.06547 2.60480 2.06547 2.09835 2.09698 2.08785 2.10596 2.08859 2.08864 2.09835 2.09703 2.08781 2.03308 2.11078 2.13933 2.19756 2.03308 2.11083 2.13927 0.00001 -3.14156 3.14158 0.00000 -0.00007 -3.14158 3.14155 0.00004 0.00006 3.14159 -3.14154 -0.00002 -0.00009 3.14157 3.14157 0.00005 0.00003 3.14156 0.00004 3.14156 -0.00003 0.00003 -0.00003 -0.00002 0.00002 0.00002 -0.00003 -0.00005 -0.00001 -0.00007 -0.00001 -0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00001 -0.00000 -0.00002 0.00002 0.00004 -0.00004 0.00000 -0.00004 0.00004 -0.00004 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 -0.00006 0.00008 -0.00009 0.00000 0.00005 0.00002 -0.00009 -0.00010 -0.00000 -0.00016 -0.00000 -0.00003 -0.00010 0.00012 -0.00007 0.00006 0.00001 -0.00002 -0.00015 0.00017 0.00017 -0.00029 0.00012 -0.00021 0.00016 -0.00034 0.00018 -0.00001 -0.00003 0.00001 -0.00000 0.00007 -0.00001 0.00004 -0.00004 -0.00006 0.00000 -0.00005 0.00002 0.00009 0.00002 0.00002 -0.00005 -0.00003 0.00004 -0.00004 0.00004 -0.00006 0.00008 -0.00009 0.00000 0.00005 0.00002 -0.00009 -0.00010 -0.00000 -0.00016 -0.00000 -0.00003 -0.00010 0.00012 -0.00007 0.00006 0.00001 -0.00002 -0.00015 0.00017 0.00017 -0.00029 0.00012 -0.00021 0.00016 -0.00034 0.00018 -0.00001 -0.00003 0.00001 -0.00000 0.00007 -0.00001 0.00004 -0.00004 -0.00006 0.00000 -0.00005 0.00002 0.00009 0.00002 0.00002 -0.00005 -0.00003 0.00004 -0.00004 0.00004 2.64024 2.65139 2.06530 2.64024 2.06363 2.65139 2.06530 2.60464 2.06547 2.60464 2.06547 2.09832 2.09688 2.08798 2.10588 2.08865 2.08865 2.09832 2.09688 2.08798 2.03324 2.11049 2.13945 2.19735 2.03324 2.11049 2.13945 -0.00000 3.14159 -3.14159 -0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 -0.00000 3.14159 -3.14159 -0.00000 0.00000 -3.14159 -0.00000 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000022 0.000314 0.000114 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.541675e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 1 1 1 2 2 3 3 4 4 5 6 2 6 7 3 8 4 9 5 10 6 11 1.3972 1.403 1.093 1.3972 1.092 1.403 1.093 1.3784 1.093 1.3784 1.093 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 2 2 6 1 1 3 2 2 4 3 3 5 4 1 1 5 1 1 1 2 2 2 3 3 3 4 4 4 5 6 6 6 6 7 7 3 8 8 4 9 9 5 10 10 6 5 11 11 120.2266 120.1482 119.6252 120.6625 119.6675 119.67 120.2265 120.151 119.6225 116.4867 120.9387 122.5746 125.9109 116.4869 120.9418 122.5713 -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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 6 6 7 7 2 2 7 7 1 1 8 8 2 2 9 9 3 10 4 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 5 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 5 5 6 3 8 3 8 5 11 5 11 4 9 4 9 5 10 5 10 6 6 1 0.0008 180.0018 -180.0007 0.0002 -0.0038 -179.9993 179.9978 0.0022 0.0037 180.0 -179.9972 -0.001 -0.0049 179.9989 -180.0012 0.0026 0.0018 -180.0021 0.0025 -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 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 115 A 109 A 109 185 115 21 20 194.1239747805 11 11 11 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 -0.0034272730 C-PCM UFF Total charges None Matrix inversion Acetonitrile 35.688000 1.806874 0.000000 1.397187 0.000000 2.428010 1.397156 0.000000 2.816035 2.427811 1.403047 0.000000 2.365048 2.721271 2.365051 1.378372 0.000000 1.403012 2.427809 2.816035 2.455328 1.378400 0.000000 1.092956 2.163467 3.417255 3.908980 3.363417 2.163104 0.000000 2.157539 1.092003 2.157538 3.414866 3.813274 3.414841 2.486619 0.000000 3.417278 2.163468 1.092956 2.163107 3.363398 3.908980 4.317591 2.486676 0.000000 3.909006 3.423407 2.177162 1.093001 2.171824 3.442909 5.001959 4.323665 2.505244 0.000000 2.177163 3.423430 3.909006 3.442882 2.171816 1.093001 2.505304 4.323667 5.001959 4.341123 0.000000 C6H5(2) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 72.0642 AuxInfo=1/0/N:1;2;3;4;5;6;7;8;9;10;11/rA:11nC0C0C0C0C0C0H0H0H0H0H0/rB:;;;;;;;;;;/rC:1.214,.6315,0;0,1.3231,0;-1.214,.6316,0;-1.2277,-.7714,0;0,-1.3982,0;1.2277,-.7714,0;2.1588,1.181,0;0,2.4151,0;-2.1588,1.181,0;-2.1706,-1.3242,0;2.1705,-1.3242,0; 6.2790362 5.5884142 2.9568150 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= 115 115 115 115 115 MxSgAt= 11 MxSgA2= 11. 1 open 1 1 1 -231.313865393652 -231.313865394 1 0.7615 2.287038016588e+02 -9.231045728059e+02 2.689663582460e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 3145728000 LenX= 3073805162 LenY= 3073791496 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. 0.7615 Using compressed storage, NAtomX= 11. Will process 12 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=11111111111 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. 3237 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=95028340. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 5995 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3145728000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 33 vectors produced by pass 0 Test12= 1.01D-14 2.78D-09 XBig12= 8.18D+01 3.86D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 1.01D-14 2.78D-09 XBig12= 7.96D+00 8.36D-01. 33 vectors produced by pass 2 Test12= 1.01D-14 2.78D-09 XBig12= 1.40D-01 8.31D-02. 33 vectors produced by pass 3 Test12= 1.01D-14 2.78D-09 XBig12= 2.30D-03 1.84D-02. 33 vectors produced by pass 4 Test12= 1.01D-14 2.78D-09 XBig12= 4.02D-05 1.85D-03. 33 vectors produced by pass 5 Test12= 1.01D-14 2.78D-09 XBig12= 3.23D-07 8.92D-05. 33 vectors produced by pass 6 Test12= 1.01D-14 2.78D-09 XBig12= 2.01D-09 7.54D-06. 22 vectors produced by pass 7 Test12= 1.01D-14 2.78D-09 XBig12= 1.41D-11 7.08D-07. 3 vectors produced by pass 8 Test12= 1.01D-14 2.78D-09 XBig12= 1.05D-13 4.30D-08. 2 vectors produced by pass 9 Test12= 1.01D-14 2.78D-09 XBig12= 5.82D-16 3.88D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 258 with 36 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 73.70 Bohr**3. 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