Gaussian 16 GINC-GASCONES PAULAPLA Optimization fuberidazole CONF4 octanol EM64L-G16RevC.01 15-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 22 22 48 48 356 (5D, 7F) 6-311+G(d,p) 60 60 C1[X(C11H8N2O)] C1[X(C11H8N2O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 176.13049999999993 0 1 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;2;3;1;15;16;17;18;19;20;21;22/rA:22nO0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-2.641,1.0898,.0019;.1876,1.0842,.0016;.2324,-1.1398,-.0024;1.4914,.6577,.001;1.5415,-.7471,-.0016;-.526,-.0105,-.0003;-1.9644,-.0757,-.0001;2.677,1.3922,.0026;2.736,-1.4561,-.0027;3.8718,.6951,.0016;-2.8348,-1.1211,-.0017;3.9004,-.7077,-.0011;-4.1365,-.5486,-.0007;-3.9533,.7933,.0016;2.6581,2.4747,.0049;2.7599,-2.538,-.0048;-2.5882,-2.1715,-.0038;4.8071,1.2398,.0034;4.8553,-1.2171,-.0014;-5.0801,-1.0697,-.0019;-4.6383,1.6264,.0028;-.103,-2.0906,-.0037; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-3265409/Gau-26656.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-3265409/" chk=/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/fuberidazole/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 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=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 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 Optimization fuberidazole CONF4 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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 -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/gaussian/gaussian16/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 1 1 2 2 3 3 3 4 4 5 6 7 8 8 9 9 10 10 11 11 12 13 13 14 7 14 4 6 5 6 22 5 8 9 7 11 10 15 12 16 12 18 13 17 19 14 20 21 1.3476 1.3454 1.3718 1.3068 1.3668 1.3603 1.0082 1.4057 1.3948 1.389 1.44 1.3603 1.3833 1.0827 1.3841 1.0822 1.4031 1.0824 1.422 1.079 1.0823 1.3544 1.0779 1.0785 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 7 4 5 5 6 2 2 5 3 3 4 2 2 3 1 1 6 4 4 10 5 5 12 8 8 12 7 7 13 9 9 10 11 11 14 1 1 13 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 6 6 22 22 5 8 8 4 9 9 3 7 7 6 11 11 10 15 15 12 16 16 12 18 18 13 17 17 10 19 19 14 20 20 13 21 21 107.4033 104.9812 107.1866 126.1264 126.6869 110.1592 130.1086 119.7322 104.6523 132.6093 122.7384 113.0207 125.6893 121.2901 117.5391 110.0866 132.3742 117.9581 120.7747 121.2672 116.5787 121.9574 121.4639 121.4313 119.5203 119.0484 106.0416 127.0117 126.9468 121.5614 119.1969 119.2417 105.966 127.3547 126.6793 110.5026 116.6961 132.8013 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 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 14 14 7 7 6 6 4 4 6 6 22 22 5 5 22 22 2 2 8 8 2 2 5 5 3 3 4 4 2 2 3 3 1 1 6 6 4 4 15 15 5 5 16 16 8 8 18 18 7 7 17 17 11 11 20 20 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 7 7 14 14 4 4 6 6 5 5 5 5 6 6 6 6 5 5 5 5 8 8 8 8 9 9 9 9 7 7 7 7 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 6 11 13 21 5 8 3 7 4 9 4 9 2 7 2 7 3 9 3 9 10 15 10 15 12 16 12 16 1 11 1 11 13 17 13 17 12 18 12 18 10 19 10 19 9 19 9 19 14 20 14 20 1 21 1 21 179.9943 0.0021 -0.0084 -179.9842 0.0069 -179.984 -0.009 179.9778 -0.0029 179.9883 -179.9618 0.0294 0.0077 -179.9797 179.9664 -0.0211 -0.0024 -179.9947 179.9896 -0.0027 179.9914 0.0024 0.0013 -179.9878 -179.9891 0.0112 0.0008 -179.9989 0.023 -179.9869 -179.9912 -0.0011 0.0045 179.9733 -179.9861 -0.0174 0.002 -179.9637 179.9909 0.0253 0.0025 179.9751 -179.9978 -0.0252 -0.004 -179.9765 179.9618 -0.0107 -0.0093 179.9686 -179.9781 -0.0002 0.011 179.9815 -179.9672 0.0034 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 370 A 356 A 568 370 799.3173786799 22 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 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 NBasis= 356 RedAO= T EigKep= 1.41D-06 NBF= 356 NBsUse= 354 1.00D-06 EigRej= 7.52D-07 NBFU= 354 Berny optimization. local minimum Step number 4 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01560 0.02032 0.02061 0.02091 0.02113 0.02133 0.02154 0.02170 0.02177 0.02182 0.02188 0.02242 0.02259 0.02268 0.02272 0.02368 0.02468 0.02510 0.02629 0.13994 0.16000 0.16000 0.16000 0.16000 0.16000 0.16007 0.16084 0.22001 0.22176 0.22573 0.23791 0.23973 0.24617 0.24771 0.25066 0.31850 0.34471 0.35679 0.35711 0.35727 0.35743 0.36164 0.36201 0.36297 0.39091 0.40285 0.43255 0.43737 0.44305 0.46288 0.46336 0.46669 0.47246 0.47917 0.49333 0.51455 0.53726 0.54741 0.55324 0.62895 -8.94359095e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.58583 2.57776 2.61814 2.49566 2.60753 2.59798 1.90963 2.67499 2.64513 2.63378 2.72387 2.58575 2.62778 2.04881 2.63083 2.04816 2.66344 2.04921 2.70041 2.03963 2.04904 2.57091 2.03884 2.03749 1.86759 1.83549 1.87185 2.20773 2.20360 1.92145 2.27020 2.09154 1.82897 2.31463 2.13959 1.96701 2.20064 2.11553 2.05406 1.91777 2.31135 2.05802 2.10392 2.12125 2.03649 2.12309 2.12361 2.11996 2.08512 2.07810 1.85641 2.20715 2.21962 2.12077 2.08147 2.08094 1.85544 2.22209 2.20565 1.92757 2.02256 2.33306 3.14157 -0.00005 0.00021 -3.14155 0.00001 -3.14151 -0.00008 3.14145 -0.00011 3.14148 -3.14133 0.00026 0.00013 -3.14141 3.14134 -0.00020 0.00007 -3.14152 -3.14159 0.00000 3.14149 -0.00007 -0.00002 -3.14158 -3.14157 -0.00001 0.00002 3.14158 0.00057 -3.14100 -3.14108 0.00054 -0.00012 -3.14157 3.14144 0.00000 0.00002 -3.14157 3.14158 -0.00001 -0.00002 3.14157 -3.14158 0.00000 -0.00000 -3.14159 3.14159 0.00001 0.00024 -3.14149 -3.14150 -0.00005 -0.00028 3.14151 3.14145 0.00006 0.00009 0.00013 -0.00010 -0.00024 -0.00012 -0.00014 -0.00002 -0.00007 0.00005 0.00008 0.00018 -0.00013 0.00003 0.00000 0.00002 -0.00000 0.00000 0.00000 0.00001 0.00003 0.00001 -0.00012 0.00001 -0.00000 -0.00011 0.00009 -0.00002 0.00002 0.00000 -0.00011 0.00005 0.00006 0.00004 0.00001 -0.00005 0.00000 0.00000 -0.00000 -0.00013 0.00004 0.00009 -0.00002 0.00003 -0.00001 0.00001 0.00001 -0.00003 -0.00002 0.00000 0.00001 0.00002 0.00000 -0.00003 0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00004 -0.00009 0.00005 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 0.00001 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 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00000 0.00037 0.00036 0.00008 0.00001 -0.00001 0.00004 -0.00003 -0.00015 -0.00011 -0.00012 -0.00021 -0.00016 -0.00001 -0.00002 -0.00001 -0.00002 -0.00011 -0.00001 -0.00009 0.00001 -0.00002 -0.00021 0.00000 -0.00000 -0.00015 -0.00006 0.00001 0.00011 -0.00011 0.00007 -0.00010 0.00003 -0.00000 -0.00002 0.00002 -0.00001 0.00008 -0.00007 -0.00005 -0.00005 0.00011 -0.00002 -0.00002 0.00004 -0.00002 -0.00003 0.00005 -0.00001 -0.00000 0.00001 0.00012 -0.00017 0.00005 -0.00001 0.00001 0.00000 0.00010 -0.00000 -0.00010 -0.00002 -0.00028 0.00030 -0.00001 -0.00000 0.00002 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 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 0.00002 0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00001 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 0.00003 0.00001 0.00001 -0.00001 -0.00003 -0.00001 -0.00002 0.00001 0.00002 0.00010 -0.00024 -0.00039 -0.00022 -0.00029 -0.00002 -0.00004 0.00018 0.00026 0.00058 -0.00016 0.00009 0.00002 0.00005 0.00001 0.00007 0.00001 0.00006 0.00009 0.00004 -0.00012 0.00003 0.00000 -0.00030 0.00034 -0.00010 0.00003 0.00007 -0.00042 0.00020 0.00022 0.00023 0.00001 -0.00024 -0.00005 -0.00000 0.00005 -0.00051 0.00021 0.00030 -0.00006 0.00016 -0.00009 0.00007 0.00011 -0.00019 -0.00007 0.00001 0.00006 -0.00003 0.00018 -0.00015 0.00008 -0.00013 0.00005 -0.00011 -0.00006 0.00017 0.00022 -0.00045 0.00023 0.00010 0.00001 -0.00046 -0.00006 0.00004 0.00003 -0.00002 -0.00007 0.00003 -0.00000 -0.00003 -0.00006 -0.00000 0.00004 0.00006 0.00010 -0.00005 -0.00002 -0.00004 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00004 0.00003 0.00001 -0.00001 0.00019 0.00031 0.00014 0.00025 0.00042 0.00006 0.00031 -0.00005 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00068 -0.00029 -0.00032 0.00007 0.00071 0.00021 0.00033 -0.00017 0.00039 0.00046 -0.00016 -0.00038 -0.00023 -0.00025 -0.00005 -0.00019 0.00006 0.00014 0.00037 -0.00032 0.00007 -0.00000 0.00004 -0.00001 -0.00003 -0.00000 -0.00003 0.00010 0.00002 -0.00033 0.00004 -0.00000 -0.00045 0.00027 -0.00010 0.00014 -0.00004 -0.00035 0.00010 0.00025 0.00023 -0.00001 -0.00022 -0.00005 0.00008 -0.00002 -0.00056 0.00016 0.00040 -0.00008 0.00014 -0.00005 0.00006 0.00008 -0.00014 -0.00008 0.00001 0.00007 0.00009 0.00001 -0.00009 0.00007 -0.00013 0.00005 -0.00000 -0.00007 0.00007 0.00020 -0.00073 0.00052 0.00009 0.00000 -0.00044 -0.00005 0.00004 0.00003 -0.00002 -0.00007 0.00003 -0.00000 -0.00004 -0.00007 -0.00000 0.00004 0.00007 0.00011 -0.00004 -0.00002 -0.00004 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00004 0.00003 0.00001 -0.00001 0.00021 0.00032 0.00016 0.00027 0.00040 0.00006 0.00030 -0.00004 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00065 -0.00028 -0.00031 0.00006 0.00067 0.00020 0.00031 -0.00017 2.58622 2.57822 2.61798 2.49528 2.60731 2.59774 1.90958 2.67480 2.64519 2.63393 2.72424 2.58543 2.62785 2.04881 2.63087 2.04816 2.66340 2.04921 2.70037 2.03973 2.04906 2.57059 2.03888 2.03749 1.86714 1.83577 1.87176 2.20787 2.20356 1.92110 2.27030 2.09179 1.82920 2.31462 2.13937 1.96696 2.20072 2.11551 2.05350 1.91793 2.31175 2.05794 2.10406 2.12119 2.03655 2.12317 2.12347 2.11988 2.08513 2.07818 1.85650 2.20716 2.21953 2.12085 2.08135 2.08099 1.85544 2.22203 2.20572 1.92777 2.02183 2.33358 -3.14153 -0.00004 -0.00023 3.14159 0.00005 -3.14148 -0.00011 3.14138 -0.00009 3.14147 -3.14137 0.00019 0.00013 -3.14137 3.14141 -0.00008 0.00002 -3.14154 3.14156 -0.00001 3.14151 -0.00005 -0.00001 -3.14157 -3.14153 0.00002 0.00002 3.14157 0.00078 -3.14067 -3.14092 0.00081 0.00028 -3.14151 -3.14145 -0.00004 0.00002 -3.14156 3.14158 -0.00000 -0.00002 3.14155 -3.14157 0.00000 -0.00000 -3.14157 3.14158 0.00001 -0.00040 3.14141 3.14138 0.00001 0.00039 -3.14148 -3.14142 -0.00011 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000240 0.000050 0.001392 0.000334 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.470734e-07 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 1 1 2 2 3 3 3 4 4 5 6 7 8 8 9 9 10 10 11 11 12 13 13 14 7 14 4 6 5 6 22 5 8 9 7 11 10 15 12 16 12 18 13 17 19 14 20 21 1.3684 1.3641 1.3855 1.3206 1.3798 1.3748 1.0105 1.4155 1.3997 1.3937 1.4414 1.3683 1.3906 1.0842 1.3922 1.0838 1.4094 1.0844 1.429 1.0793 1.0843 1.3605 1.0789 1.0782 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 = -0.0001|-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 7 4 5 5 6 2 2 5 3 3 4 2 2 3 1 1 6 4 4 10 5 5 12 8 8 12 7 7 13 9 9 10 11 11 14 1 1 13 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 6 6 22 22 5 8 8 4 9 9 3 7 7 6 11 11 10 15 15 12 16 16 12 18 18 13 17 17 10 19 19 14 20 20 13 21 21 107.0048 105.1661 107.2494 126.4937 126.2569 110.091 130.0728 119.8361 104.7921 132.6184 122.5894 112.7014 126.0875 121.2111 117.6892 109.8801 132.4307 117.9159 120.5457 121.5384 116.6822 121.6441 121.6737 121.465 119.4686 119.0665 106.3645 126.4605 127.175 121.5113 119.2596 119.2291 106.3092 127.3166 126.3742 110.4415 115.8839 133.6745 -DE/DX = -0.0001|-DE/DX = 0.0001|-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|-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|-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 = -0.0001|-DE/DX = 0.0001 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 14 14 7 7 6 6 4 4 6 6 22 22 5 5 22 22 2 2 8 8 2 2 5 5 3 3 4 4 2 2 3 3 1 1 6 6 4 4 15 15 5 5 16 16 8 8 18 18 7 7 17 17 11 11 20 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 7 7 14 14 4 4 6 6 5 5 5 5 6 6 6 6 5 5 5 5 8 8 8 8 9 9 9 9 7 7 7 7 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 6 11 13 21 5 8 3 7 4 9 4 9 2 7 2 7 3 9 3 9 10 15 10 15 12 16 12 16 1 11 1 11 13 17 13 17 12 18 12 18 10 19 10 19 9 19 9 19 14 20 14 20 1 21 1 -180.0014 -0.0026 0.012 180.0026 0.0005 -179.9952 -0.0049 179.992 -0.0066 179.9933 -179.9848 0.0151 0.0075 -179.9895 179.9857 -0.0113 0.0039 -179.996 180.0 0.0001 179.9941 -0.004 -0.0012 -179.9993 -179.9989 -0.0005 0.0009 179.9993 0.0326 -179.9658 -179.9708 0.0308 -0.007 -179.9985 -180.0086 0.0 0.0011 -179.9988 179.9992 -0.0008 -0.0009 179.9986 -179.9993 0.0002 -0.0001 -179.9996 179.9999 0.0004 0.014 180.0057 180.0053 -0.0029 -0.0161 -180.0045 -180.008 -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-D3 -0.0148501146 PCM SMD-Coulomb. 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0.000000 2.858789 0.000000 3.671815 2.244004 0.000000 4.198196 1.385460 2.214751 0.000000 4.611691 2.295790 1.379847 1.415546 0.000000 2.404807 1.320644 1.374794 2.149644 2.217899 0.000000 1.368363 2.462573 2.453866 3.559753 3.593161 1.441409 0.000000 5.373576 2.525005 3.544917 1.399741 2.436108 3.525675 4.900033 0.000000 5.997528 3.620614 2.539854 2.464051 1.393738 3.595637 4.926855 2.862914 0.000000 6.578068 3.728078 4.103319 2.390704 2.755031 4.488442 5.923265 1.390560 2.444538 0.000000 2.240113 3.766959 3.081487 4.710384 4.419260 2.571260 1.368318 6.095694 5.611626 6.989323 0.000000 6.838532 4.148827 3.718319 2.781790 2.371335 4.515681 5.934301 2.442580 1.392173 1.409431 6.786933 0.000000 2.237835 4.657372 4.432323 5.799356 5.718348 3.668204 2.239670 7.133914 6.972124 8.156615 1.428993 8.087621 0.000000 1.364091 4.196983 4.649101 5.503271 5.758291 3.549627 2.196571 6.720240 7.112732 7.892854 2.232662 8.060564 1.360468 0.000000 5.518123 2.845469 4.376448 2.162702 3.423714 4.063261 5.307920 1.084186 3.947099 2.164788 6.600313 3.431473 7.484191 6.882027 0.000000 6.550133 4.463363 2.898161 3.449542 2.168469 4.168549 5.350259 3.946754 1.083842 3.433694 5.795818 2.167359 7.210126 7.542338 5.030938 0.000000 3.281668 4.295092 3.004896 4.985919 4.383145 2.988666 2.189187 6.384176 5.390976 7.096382 1.079325 6.678524 2.251865 3.279913 7.031921 5.374296 0.000000 7.504105 4.646363 5.186145 3.377816 3.839147 5.513657 6.936385 2.143175 3.413695 1.084395 8.041491 2.155796 9.175398 8.841401 2.491211 4.314581 8.175103 0.000000 7.899871 5.232453 4.649709 3.865820 3.360654 5.551485 6.951787 3.412873 2.142310 2.157478 7.731103 1.084305 9.066712 9.101085 4.313610 2.491362 7.532958 2.465725 0.000000 3.277703 5.726680 5.334270 6.837728 6.664351 4.693300 3.287370 8.187337 7.862991 9.175195 2.252853 9.034647 1.078909 2.180807 8.559021 8.005619 2.735233 10.206931 9.983939 0.000000 2.075420 4.896889 5.637340 6.258615 6.668370 4.451255 3.191694 7.378560 8.045134 8.624966 3.303002 8.913733 2.244834 1.078196 7.402988 8.535406 4.334085 9.520175 9.973490 2.746320 0.000000 4.098756 3.208542 1.010534 3.200471 2.140965 2.134125 2.751284 4.485473 2.932327 4.886293 2.905738 4.266583 4.332583 4.839573 5.362100 2.915249 2.482154 5.967684 5.067630 5.092233 5.891178 0.000000 C11H8N2O 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 0 176.13049999999993 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;2;3;1;15;16;17;18;19;20;21;22/rA:22nO0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:2.6944,-1.0937,-.0004;-.1642,-1.1213,0;-.2338,1.1216,-.0004;-1.4857,-.7053,0;-1.5504,.7087,-.0002;.5481,-.0092,-.0001;1.9869,.0775,0;-2.6669,-1.4565,.0002;-2.7578,1.405,-.0002;-3.8756,-.769,.0003;2.8476,1.1412,.0004;-3.9207,.6397,.0001;4.1667,.5916,.0005;4.0172,-.7606,-.0002;-2.6307,-2.5401,.0004;-2.7894,2.4884,-.0004;2.5763,2.1858,.0008;-4.8061,-1.3259,.0005;-4.8835,1.1386,.0001;5.1005,1.1321,.0009;4.7106,-1.5863,-.0005;.0966,2.0766,-.0004; 2.7605458 0.3657930 0.3229939 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= 370 370 370 370 370 MxSgAt= 22 MxSgA2= 22. 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 NBasis= 356 RedAO= T EigKep= 1.50D-06 NBF= 356 NBsUse= 354 1.00D-06 EigRej= 7.92D-07 NBFU= 354 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= 370 370 370 370 370 MxSgAt= 22 MxSgA2= 22. 1 8.18858584e-01 2.23125213e+00 5.83161894e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.005035189 0.016872606 0.000050578 -0.000749326 0.014113621 0.000032262 -0.002206538 -0.011916575 -0.000022966 0.008240070 0.004726155 -0.000005930 0.006242236 -0.003645153 -0.000003559 -0.016548479 -0.002379732 0.000011120 0.012169115 -0.007022381 -0.000025492 -0.000034773 0.005206089 0.000006768 -0.000573139 -0.004538795 -0.000021999 0.004387399 0.001948844 0.000035522 -0.001534930 -0.009538322 -0.000043176 0.005262829 -0.001911712 0.000021585 -0.005360901 -0.005428784 -0.000009630 -0.015339744 0.004581037 -0.000023209 -0.000534183 0.001166898 0.000000413 -0.000570099 -0.001188890 0.000002407 0.000671915 -0.000059804 0.000013390 0.001274618 0.000786123 -0.000021138 0.001405427 -0.000615755 -0.000015455 -0.000692608 -0.000090298 0.000018024 0.000928535 0.000647414 0.000010140 -0.001472613 -0.001712585 -0.000009655 0.016872606 0.005224743 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -608.896629102454 -608.896636042661 -0.000006940207 -608.896635326030 0.000000716631 -608.896637183261 -0.000001857231 -608.896637194753 -0.000000011492 -608.896637197925 -0.000000003172 -608.896637198173 -0.000000000248 -608.896637198185 -0.000000000012 -608.896637198186 -0.000000000000 -608.896637198 9 6.063471958362e+02 -3.005427606701e+03 9.964336965009e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324340038 LenY= 11324202697 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2777.600S 2022-03-15T12:56:55.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O N N C C C C C C C C C C C H H H H H H H H -0.063400 -0.269769 -0.185977 0.469205 0.532549 0.420090 0.013402 -0.587308 -0.720464 -0.219289 -0.443946 -0.212881 -0.268687 0.059937 0.148853 0.147559 0.163557 0.156201 0.158091 0.168009 0.172562 0.361707 -0.00000 -19.20259 -14.37038 -14.30778 -10.25878 -10.24453 -10.23245 -10.21679 -10.20220 -10.18671 -10.18112 -10.18089 -10.17597 -10.17589 -10.17282 -1.12761 -1.02891 -0.88941 -0.85464 -0.81712 -0.78908 -0.74981 -0.73039 -0.64912 -0.63063 -0.62215 -0.59827 -0.56897 -0.55817 -0.53059 -0.50420 -0.47809 -0.47622 -0.44861 -0.44760 -0.44019 -0.43847 -0.41819 -0.41062 -0.39081 -0.37068 -0.36266 -0.35597 -0.32037 -0.29869 -0.29288 -0.27165 -0.23899 -0.21711 -0.05562 -0.00563 0.00357 0.00567 0.01682 0.02441 0.02807 0.03052 0.03796 0.04732 0.04918 0.05108 0.05501 0.06419 0.06730 0.07885 0.07918 0.08552 0.08927 0.09272 0.10662 0.10752 0.10926 0.11605 0.13020 0.13114 0.13334 0.13346 0.14417 0.14761 0.15295 0.15877 0.15996 0.16322 0.16602 0.17748 0.18069 0.18524 0.18959 0.19237 0.19658 0.19948 0.20427 0.20491 0.20833 0.21304 0.21893 0.22237 0.22430 0.22995 0.23380 0.23605 0.23780 0.24150 0.24845 0.25244 0.25616 0.26077 0.26939 0.27781 0.28471 0.28979 0.29123 0.30155 0.31449 0.32134 0.32492 0.33147 0.33718 0.35145 0.36068 0.37069 0.37249 0.38427 0.39914 0.40601 0.41820 0.43164 0.43333 0.45640 0.47408 0.49347 0.50329 0.53227 0.53490 0.53630 0.53852 0.54332 0.54437 0.54909 0.55479 0.57010 0.58343 0.58938 0.59489 0.60146 0.61088 0.62662 0.62880 0.63621 0.66615 0.67257 0.68360 0.69715 0.69777 0.70187 0.70878 0.71461 0.72893 0.73958 0.75476 0.76342 0.78337 0.80014 0.80596 0.81618 0.82174 0.82844 0.84963 0.85213 0.85678 0.86445 0.86577 0.87035 0.89091 0.89956 0.91296 0.92259 0.93479 0.94565 0.96110 0.96142 0.97286 0.99105 0.99534 0.99695 1.01612 1.01736 1.05250 1.05858 1.06978 1.07981 1.09080 1.09179 1.09809 1.12803 1.15156 1.15304 1.16777 1.19327 1.20366 1.22596 1.25207 1.28526 1.29340 1.31174 1.32187 1.35157 1.43975 1.46906 1.48905 1.50870 1.51203 1.53521 1.53961 1.55523 1.56563 1.57086 1.58013 1.59744 1.63139 1.63737 1.64660 1.65924 1.66490 1.67481 1.69293 1.71202 1.74989 1.75104 1.75588 1.75825 1.78313 1.79925 1.81795 1.84981 1.85958 1.86552 1.87292 1.88958 1.90136 1.90809 1.91325 1.93813 1.95489 1.95569 1.97671 1.98280 2.00634 2.01343 2.01866 2.03704 2.07156 2.07924 2.10174 2.15813 2.18937 2.23533 2.24226 2.25769 2.26944 2.29743 2.32310 2.36332 2.39275 2.40984 2.41807 2.46146 2.47101 2.49116 2.52416 2.55383 2.58637 2.58639 2.62131 2.66317 2.68253 2.68447 2.69485 2.70910 2.73067 2.73077 2.74320 2.75455 2.76154 2.77074 2.78204 2.78217 2.78411 2.80736 2.81728 2.81998 2.83917 2.84153 2.87662 2.92236 2.92976 2.93580 2.97078 2.97979 3.01258 3.02640 3.05486 3.07537 3.14318 3.14350 3.15703 3.17227 3.20868 3.27695 3.31132 3.34183 3.37261 3.44422 3.47134 3.48731 3.52149 3.54251 3.54831 3.62984 3.63311 3.67227 3.84824 3.88618 3.94958 3.95220 4.00272 4.03819 4.05475 4.08811 4.09810 4.19830 4.21602 4.37768 4.55391 4.82705 4.94060 4.96790 4.97110 5.31745 5.48775 5.82046 23.62505 23.72592 23.82448 23.92200 23.93233 23.99701 24.04712 24.10338 24.12956 24.18524 24.21137 35.59761 35.77442 49.91481 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O N N C C C C C C C C C C C H H H H H H H H -0.082070 -0.263993 -0.195914 0.467255 0.532575 0.396566 -0.007217 -0.583620 -0.708941 -0.218293 -0.407163 -0.211858 -0.272063 0.058430 0.151453 0.149893 0.166313 0.158528 0.160465 0.171069 0.176345 0.362240 -0.00000 8.30919183e-01 2.27079952e+00 1.08347181e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1120 5.7718 0.0003 6.1461 -61.0433 -71.6778 -86.7873 1.8416 0.0007 0.0008 12.1261 1.4916 -13.6178 1.8416 0.0007 0.0008 65.6423 28.0828 -0.0050 3.5041 -2.6920 0.0119 7.6946 -1.1331 0.0011 0.0145 -3159.3961 -513.1573 -100.3248 -42.9986 0.0016 -0.5088 -0.0019 -0.0079 0.0031 -623.0406 -734.8221 -125.4469 0.0345 0.0038 -7.9249 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 1-A -608.8966372 7.359E-9 1.143E-4 9.0507231,1.0737289,-10.124452,1.2628755,0.0026663,0.0202038 C01 [X(C11H8N2O1)] -0.8612375 -2.2594712 -0.0041063 0.000157671 0.000258695 -0.000015491 -0.000031053 -0.000338391 0.000000251 0.000037297 0.000101491 0.000004771 -0.000001470 0.000002667 0.000001564 -0.000305044 0.000078514 -0.000003337 0.000360231 0.000202431 -0.000004441 -0.000279626 -0.000330258 -0.000007050 -0.000015893 0.000051270 0.000000665 0.000048328 -0.000039226 0.000000201 0.000047941 -0.000018740 -0.000001279 0.000084260 0.000157893 0.000026928 -0.000003822 0.000016800 -0.000000441 0.000004429 0.000139602 -0.000027519 -0.000181965 -0.000282836 0.000028990 0.000020714 -0.000002035 -0.000000186 0.000015981 -0.000001828 -0.000000341 -0.000010689 -0.000031439 0.000002961 0.000000643 -0.000002516 -0.000000053 0.000000747 -0.000023320 -0.000000253 -0.000004807 -0.000009947 -0.000004045 0.000058289 0.000052273 0.000001765 -0.000002163 0.000018902 -0.000003658 176.13049999999993 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;2;3;1;15;16;17;18;19;20;21;22/rA:22nO0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-2.6669,1.1087,.0016;.1918,1.098,.0021;.2314,-1.1456,-.0025;1.5077,.6644,.0013;1.5534,-.7504,-.0015;-.5353,-.0044,-.0001;-1.9751,-.0719,-.0002;2.6988,1.3997,.003;2.7514,-1.4627,-.0027;3.8982,.6961,.0018;-2.85,-1.1239,-.0018;3.9245,-.7131,-.0011;-4.1616,-.5568,-.0007;-3.9941,.7933,.0011;2.6771,2.4837,.0052;2.7685,-2.5464,-.0049;-2.5927,-2.1721,-.0033;4.836,1.2405,.003;4.8804,-1.2248,-.0019;-5.1025,-1.0848,-.0013;-4.6763,1.6283,.0023;-.1117,-2.0961,-.0042; Gaussian 16 GINC-GASCONES PAULAPLA Optimization fuberidazole CONF4 octanol EM64L-G16RevC.01 60 C1[X(C11H8N2O)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.13049999999993 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;2;3;1;15;16;17;18;19;20;21;22/rA:22nO0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-2.6669,1.1087,.0016;.1918,1.098,.0021;.2314,-1.1456,-.0025;1.5077,.6644,.0013;1.5534,-.7504,-.0015;-.5353,-.0044,-.0001;-1.9751,-.0719,-.0002;2.6988,1.3997,.003;2.7514,-1.4627,-.0027;3.8982,.6961,.0018;-2.85,-1.1239,-.0018;3.9245,-.7131,-.0011;-4.1616,-.5568,-.0007;-3.9941,.7933,.0011;2.6771,2.4837,.0052;2.7685,-2.5464,-.0049;-2.5927,-2.1721,-.0033;4.836,1.2405,.003;4.8804,-1.2248,-.0019;-5.1025,-1.0848,-.0013;-4.6763,1.6283,.0023;-.1117,-2.0961,-.0042; Optimization fuberidazole CONF4 octanol 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/fuberidazole/octanol/CONF4/opt-b3lyp-pople.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 1 1 2 2 3 3 3 4 4 5 6 7 8 8 9 9 10 10 11 11 12 13 13 14 7 14 4 6 5 6 22 5 8 9 7 11 10 15 12 16 12 18 13 17 19 14 20 21 1.3684 1.3641 1.3855 1.3206 1.3798 1.3748 1.0105 1.4155 1.3997 1.3937 1.4414 1.3683 1.3906 1.0842 1.3922 1.0838 1.4094 1.0844 1.429 1.0793 1.0843 1.3605 1.0789 1.0782 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 7 4 5 5 6 2 2 5 3 3 4 2 2 3 1 1 6 4 4 10 5 5 12 8 8 12 7 7 13 9 9 10 11 11 14 1 1 13 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 6 6 22 22 5 8 8 4 9 9 3 7 7 6 11 11 10 15 15 12 16 16 12 18 18 13 17 17 10 19 19 14 20 20 13 21 21 107.0048 105.1661 107.2494 126.4937 126.2569 110.091 130.0728 119.8361 104.7921 132.6184 122.5894 112.7014 126.0875 121.2111 117.6892 109.8801 132.4307 117.9159 120.5457 121.5384 116.6822 121.6441 121.6737 121.465 119.4686 119.0665 106.3645 126.4605 127.175 121.5113 119.2596 119.2291 106.3092 127.3166 126.3742 110.4415 115.8839 133.6745 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 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 14 14 7 7 6 6 4 4 6 6 22 22 5 5 22 22 2 2 8 8 2 2 5 5 3 3 4 4 2 2 3 3 1 1 6 6 4 4 15 15 5 5 16 16 8 8 18 18 7 7 17 17 11 11 20 20 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 7 7 14 14 4 4 6 6 5 5 5 5 6 6 6 6 5 5 5 5 8 8 8 8 9 9 9 9 7 7 7 7 11 11 11 11 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 6 11 13 21 5 8 3 7 4 9 4 9 2 7 2 7 3 9 3 9 10 15 10 15 12 16 12 16 1 11 1 11 13 17 13 17 12 18 12 18 10 19 10 19 9 19 9 19 14 20 14 20 1 21 1 21 179.9986 -0.0026 0.012 -179.9974 0.0005 -179.9952 -0.0049 179.992 -0.0066 179.9933 -179.9848 0.0151 0.0075 -179.9895 179.9857 -0.0113 0.0039 -179.996 -180.0 0.0001 179.9941 -0.004 -0.0012 -179.9993 -179.9989 -0.0005 0.0009 179.9993 0.0326 -179.9658 -179.9708 0.0308 -0.007 -179.9985 179.9914 0.0 0.0011 -179.9988 179.9992 -0.0008 -0.0009 179.9986 -179.9993 0.0002 -0.0001 -179.9996 179.9999 0.0004 0.014 -179.9943 -179.9947 -0.0029 -0.0161 179.9955 179.992 0.0036 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. -0.00711 0.00390 0.01117 0.01191 0.01335 0.01497 0.01625 0.01688 0.01804 0.01895 0.02106 0.02342 0.02357 0.02817 0.03061 0.03646 0.04089 0.04622 0.05401 0.08971 0.09830 0.10037 0.10474 0.10618 0.10760 0.11831 0.12155 0.14133 0.16063 0.16991 0.19232 0.19324 0.21189 0.22745 0.24453 0.24800 0.26619 0.30830 0.31541 0.33096 0.34958 0.35416 0.35714 0.35794 0.35832 0.37019 0.37331 0.37511 0.39008 0.39874 0.40874 0.42168 0.43014 0.43529 0.45236 0.46151 0.46931 0.49588 0.53082 0.54279 Angle between quadratic step and forces= 40.07 degrees. 1 2 0.00061073 0.00000027 0.00000019 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.58583 2.57776 2.61814 2.49566 2.60753 2.59798 1.90963 2.67499 2.64513 2.63378 2.72387 2.58575 2.62778 2.04881 2.63083 2.04816 2.66344 2.04921 2.70041 2.03963 2.04904 2.57091 2.03884 2.03749 1.86759 1.83549 1.87185 2.20773 2.20360 1.92145 2.27020 2.09154 1.82897 2.31463 2.13959 1.96701 2.20064 2.11553 2.05406 1.91777 2.31135 2.05802 2.10392 2.12125 2.03649 2.12309 2.12361 2.11996 2.08512 2.07810 1.85641 2.20715 2.21962 2.12077 2.08147 2.08094 1.85544 2.22209 2.20565 1.92757 2.02256 2.33306 3.14157 -0.00005 0.00021 -3.14155 0.00001 -3.14151 -0.00008 3.14145 -0.00011 3.14148 -3.14133 0.00026 0.00013 -3.14141 3.14134 -0.00020 0.00007 -3.14152 -3.14159 0.00000 3.14149 -0.00007 -0.00002 -3.14158 -3.14157 -0.00001 0.00002 3.14158 0.00057 -3.14100 -3.14108 0.00054 -0.00012 -3.14157 3.14144 0.00000 0.00002 -3.14157 3.14158 -0.00001 -0.00002 3.14157 -3.14158 0.00000 -0.00000 -3.14159 3.14159 0.00001 0.00024 -3.14149 -3.14150 -0.00005 -0.00028 3.14151 3.14145 0.00006 0.00009 0.00013 -0.00010 -0.00024 -0.00012 -0.00014 -0.00002 -0.00007 0.00005 0.00008 0.00018 -0.00013 0.00003 0.00000 0.00002 -0.00000 0.00000 0.00000 0.00001 0.00003 0.00001 -0.00012 0.00001 -0.00000 -0.00011 0.00009 -0.00002 0.00002 0.00000 -0.00011 0.00005 0.00006 0.00004 0.00001 -0.00005 0.00000 0.00000 -0.00000 -0.00013 0.00004 0.00009 -0.00002 0.00003 -0.00001 0.00001 0.00001 -0.00003 -0.00002 0.00000 0.00001 0.00002 0.00000 -0.00003 0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00004 -0.00009 0.00005 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 0.00001 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 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00040 0.00058 -0.00019 -0.00059 -0.00033 -0.00021 -0.00003 -0.00010 0.00009 0.00025 0.00060 -0.00046 0.00006 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00018 0.00008 0.00003 -0.00039 0.00003 0.00000 -0.00039 0.00029 -0.00010 0.00007 0.00003 -0.00037 0.00009 0.00028 0.00020 0.00008 -0.00028 -0.00001 -0.00002 0.00003 -0.00077 0.00017 0.00060 -0.00008 0.00016 -0.00008 0.00006 0.00017 -0.00023 -0.00009 -0.00000 0.00009 0.00008 0.00018 -0.00026 0.00011 -0.00018 0.00007 0.00002 -0.00023 0.00020 0.00012 -0.00078 0.00066 0.00002 -0.00002 -0.00017 -0.00001 0.00005 0.00008 -0.00004 -0.00015 0.00001 -0.00005 -0.00029 -0.00035 0.00002 0.00013 0.00032 0.00043 -0.00004 0.00002 -0.00007 -0.00002 -0.00004 -0.00001 0.00000 0.00003 0.00008 0.00006 0.00001 -0.00001 0.00055 0.00059 0.00042 0.00047 0.00019 0.00009 0.00014 0.00004 0.00001 0.00003 -0.00002 0.00000 -0.00000 -0.00003 0.00002 0.00000 -0.00001 0.00001 -0.00003 -0.00001 -0.00028 -0.00013 -0.00018 -0.00003 0.00028 0.00008 0.00013 -0.00008 0.00040 0.00058 -0.00019 -0.00059 -0.00033 -0.00021 -0.00003 -0.00010 0.00009 0.00025 0.00060 -0.00046 0.00006 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00018 0.00008 0.00003 -0.00039 0.00003 0.00000 -0.00039 0.00029 -0.00010 0.00007 0.00003 -0.00037 0.00009 0.00028 0.00020 0.00008 -0.00028 -0.00001 -0.00002 0.00003 -0.00077 0.00017 0.00060 -0.00008 0.00016 -0.00008 0.00006 0.00017 -0.00023 -0.00009 -0.00000 0.00009 0.00008 0.00018 -0.00026 0.00011 -0.00018 0.00007 0.00002 -0.00023 0.00020 0.00012 -0.00078 0.00066 0.00002 -0.00002 -0.00017 -0.00001 0.00005 0.00008 -0.00004 -0.00015 0.00001 -0.00005 -0.00029 -0.00035 0.00002 0.00013 0.00032 0.00043 -0.00004 0.00002 -0.00007 -0.00002 -0.00004 -0.00001 0.00000 0.00003 0.00008 0.00006 0.00001 -0.00001 0.00055 0.00059 0.00042 0.00047 0.00019 0.00009 0.00014 0.00004 0.00001 0.00003 -0.00002 0.00000 -0.00000 -0.00003 0.00002 0.00000 -0.00001 0.00001 -0.00003 -0.00001 -0.00028 -0.00013 -0.00018 -0.00003 0.00028 0.00008 0.00013 -0.00008 2.58623 2.57834 2.61795 2.49506 2.60720 2.59778 1.90961 2.67489 2.64522 2.63403 2.72447 2.58528 2.62784 2.04881 2.63082 2.04816 2.66345 2.04921 2.70058 2.03971 2.04907 2.57052 2.03887 2.03750 1.86719 1.83578 1.87175 2.20780 2.20363 1.92108 2.27029 2.09182 1.82916 2.31471 2.13931 1.96700 2.20062 2.11556 2.05329 1.91794 2.31195 2.05794 2.10408 2.12117 2.03655 2.12326 2.12337 2.11987 2.08512 2.07819 1.85649 2.20733 2.21936 2.12088 2.08129 2.08101 1.85547 2.22187 2.20585 1.92769 2.02178 2.33372 3.14159 -0.00006 0.00003 -3.14155 0.00005 -3.14142 -0.00012 3.14130 -0.00010 3.14142 3.14157 -0.00009 0.00015 -3.14128 -3.14152 0.00023 0.00003 -3.14150 3.14152 -0.00001 3.14145 -0.00008 -0.00002 -3.14155 -3.14149 0.00005 0.00003 3.14157 0.00112 -3.14040 -3.14066 0.00101 0.00006 -3.14148 3.14158 0.00004 0.00003 -3.14154 3.14156 -0.00001 -0.00002 3.14154 -3.14156 0.00000 -0.00001 -3.14157 3.14156 -0.00000 -0.00004 3.14157 3.14150 -0.00008 0.00000 3.14159 3.14158 -0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000240 0.000050 0.002366 0.000611 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.514020e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 370 A 356 A 356 568 370 48 48 793.7650075431 22 22 22 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0148917756 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.858789 0.000000 3.671815 2.244004 0.000000 4.198196 1.385460 2.214751 0.000000 4.611691 2.295790 1.379847 1.415546 0.000000 2.404807 1.320644 1.374794 2.149644 2.217899 0.000000 1.368363 2.462573 2.453866 3.559753 3.593161 1.441409 0.000000 5.373576 2.525005 3.544917 1.399741 2.436108 3.525675 4.900033 0.000000 5.997528 3.620614 2.539854 2.464051 1.393738 3.595637 4.926855 2.862914 0.000000 6.578068 3.728078 4.103319 2.390704 2.755031 4.488442 5.923265 1.390560 2.444538 0.000000 2.240113 3.766959 3.081487 4.710384 4.419260 2.571260 1.368318 6.095694 5.611626 6.989323 0.000000 6.838532 4.148827 3.718319 2.781790 2.371335 4.515681 5.934301 2.442580 1.392173 1.409431 6.786933 0.000000 2.237835 4.657372 4.432323 5.799356 5.718348 3.668204 2.239670 7.133914 6.972124 8.156615 1.428993 8.087621 0.000000 1.364091 4.196983 4.649101 5.503271 5.758291 3.549627 2.196571 6.720240 7.112732 7.892854 2.232662 8.060564 1.360468 0.000000 5.518123 2.845469 4.376448 2.162702 3.423714 4.063261 5.307920 1.084186 3.947099 2.164788 6.600313 3.431473 7.484191 6.882027 0.000000 6.550133 4.463363 2.898161 3.449542 2.168469 4.168549 5.350259 3.946754 1.083842 3.433694 5.795818 2.167359 7.210126 7.542338 5.030938 0.000000 3.281668 4.295092 3.004896 4.985919 4.383145 2.988666 2.189187 6.384176 5.390976 7.096382 1.079325 6.678524 2.251865 3.279913 7.031921 5.374296 0.000000 7.504105 4.646363 5.186145 3.377816 3.839147 5.513657 6.936385 2.143175 3.413695 1.084395 8.041491 2.155796 9.175398 8.841401 2.491211 4.314581 8.175103 0.000000 7.899871 5.232453 4.649709 3.865820 3.360654 5.551485 6.951787 3.412873 2.142310 2.157478 7.731103 1.084305 9.066712 9.101085 4.313610 2.491362 7.532958 2.465725 0.000000 3.277703 5.726680 5.334270 6.837728 6.664351 4.693300 3.287370 8.187337 7.862991 9.175195 2.252853 9.034647 1.078909 2.180807 8.559021 8.005619 2.735233 10.206931 9.983939 0.000000 2.075420 4.896889 5.637340 6.258615 6.668370 4.451255 3.191694 7.378560 8.045134 8.624966 3.303002 8.913733 2.244834 1.078196 7.402988 8.535406 4.334085 9.520175 9.973490 2.746320 0.000000 4.098756 3.208542 1.010534 3.200471 2.140965 2.134125 2.751284 4.485473 2.932327 4.886293 2.905738 4.266583 4.332583 4.839573 5.362100 2.915249 2.482154 5.967684 5.067630 5.092233 5.891178 0.000000 C11H8N2O 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 0 176.13049999999993 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;2;3;1;15;16;17;18;19;20;21;22/rA:22nO0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:2.6944,-1.0937,-.0004;-.1642,-1.1213,0;-.2338,1.1216,-.0004;-1.4857,-.7053,0;-1.5504,.7087,-.0002;.5481,-.0092,-.0001;1.9869,.0775,0;-2.6669,-1.4565,.0002;-2.7578,1.405,-.0002;-3.8756,-.769,.0003;2.8476,1.1412,.0004;-3.9207,.6397,.0001;4.1667,.5916,.0005;4.0172,-.7606,-.0002;-2.6307,-2.5401,.0004;-2.7894,2.4884,-.0004;2.5763,2.1858,.0008;-4.8061,-1.3259,.0005;-4.8835,1.1386,.0001;5.1005,1.1321,.0009;4.7106,-1.5863,-.0005;.0966,2.0766,-.0004; 2.7605458 0.3657930 0.3229939 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 NBasis= 356 RedAO= T EigKep= 1.50D-06 NBF= 356 NBsUse= 354 1.00D-06 EigRej= 7.92D-07 NBFU= 354 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= 370 370 370 370 370 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -608.896637198192 -608.896637198 1 6.063471949013e+02 -3.005427604309e+03 9.964336950444e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324340038 LenY= 11324202697 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) 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. 6774 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=2044623363. 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= 63546 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 2.13D-14 1.45D-09 XBig12= 4.10D+02 1.72D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.13D-14 1.45D-09 XBig12= 4.78D+01 9.13D-01. 66 vectors produced by pass 2 Test12= 2.13D-14 1.45D-09 XBig12= 3.48D-01 8.52D-02. 66 vectors produced by pass 3 Test12= 2.13D-14 1.45D-09 XBig12= 1.39D-03 4.36D-03. 66 vectors produced by pass 4 Test12= 2.13D-14 1.45D-09 XBig12= 2.90D-06 1.67D-04. 65 vectors produced by pass 5 Test12= 2.13D-14 1.45D-09 XBig12= 5.45D-09 6.94D-06. 30 vectors produced by pass 6 Test12= 2.13D-14 1.45D-09 XBig12= 9.01D-12 3.37D-07. 3 vectors produced by pass 7 Test12= 2.13D-14 1.45D-09 XBig12= 1.16D-14 9.01D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 428 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 363.869 8.034 203.129 -0.002 0.001 104.745 375.251 11.646 252.656 -0.005 0.003 119.808 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT5226.700S 2022-03-15T13:09:06.000 -19.20259 -14.37038 -14.30778 -10.25878 -10.24453 -10.23245 -10.21679 -10.20220 -10.18671 -10.18112 -10.18089 -10.17597 -10.17589 -10.17282 -1.12761 -1.02891 -0.88941 -0.85464 -0.81712 -0.78908 -0.74981 -0.73039 -0.64912 -0.63063 -0.62215 -0.59827 -0.56897 -0.55817 -0.53059 -0.50420 -0.47809 -0.47622 -0.44861 -0.44760 -0.44019 -0.43847 -0.41819 -0.41062 -0.39081 -0.37068 -0.36266 -0.35597 -0.32037 -0.29869 -0.29288 -0.27165 -0.23899 -0.21711 -0.05562 -0.00563 0.00357 0.00567 0.01682 0.02441 0.02807 0.03052 0.03796 0.04732 0.04918 0.05108 0.05501 0.06419 0.06730 0.07885 0.07918 0.08552 0.08927 0.09272 0.10662 0.10752 0.10926 0.11605 0.13020 0.13114 0.13334 0.13346 0.14417 0.14761 0.15295 0.15877 0.15996 0.16322 0.16602 0.17748 0.18069 0.18524 0.18959 0.19237 0.19658 0.19948 0.20427 0.20491 0.20833 0.21304 0.21893 0.22237 0.22430 0.22995 0.23380 0.23605 0.23780 0.24150 0.24845 0.25244 0.25616 0.26077 0.26939 0.27781 0.28471 0.28979 0.29123 0.30155 0.31449 0.32134 0.32492 0.33147 0.33718 0.35145 0.36068 0.37069 0.37249 0.38427 0.39914 0.40601 0.41820 0.43164 0.43333 0.45640 0.47408 0.49347 0.50329 0.53227 0.53490 0.53630 0.53852 0.54332 0.54437 0.54909 0.55479 0.57010 0.58343 0.58938 0.59489 0.60146 0.61088 0.62662 0.62880 0.63621 0.66615 0.67257 0.68360 0.69715 0.69777 0.70187 0.70878 0.71461 0.72893 0.73958 0.75476 0.76342 0.78337 0.80014 0.80596 0.81618 0.82174 0.82844 0.84963 0.85213 0.85678 0.86445 0.86577 0.87035 0.89091 0.89956 0.91296 0.92259 0.93479 0.94565 0.96110 0.96142 0.97286 0.99105 0.99534 0.99695 1.01612 1.01736 1.05250 1.05858 1.06978 1.07981 1.09080 1.09179 1.09809 1.12803 1.15156 1.15304 1.16777 1.19327 1.20366 1.22596 1.25207 1.28526 1.29340 1.31174 1.32187 1.35157 1.43975 1.46906 1.48905 1.50870 1.51203 1.53521 1.53961 1.55523 1.56563 1.57086 1.58013 1.59744 1.63139 1.63737 1.64660 1.65924 1.66490 1.67481 1.69293 1.71202 1.74989 1.75104 1.75588 1.75825 1.78313 1.79925 1.81795 1.84981 1.85958 1.86552 1.87292 1.88958 1.90136 1.90809 1.91325 1.93813 1.95489 1.95569 1.97671 1.98280 2.00634 2.01343 2.01866 2.03704 2.07156 2.07924 2.10174 2.15813 2.18937 2.23533 2.24226 2.25769 2.26944 2.29743 2.32310 2.36332 2.39275 2.40984 2.41807 2.46146 2.47101 2.49116 2.52416 2.55383 2.58637 2.58639 2.62131 2.66317 2.68253 2.68447 2.69485 2.70910 2.73067 2.73077 2.74320 2.75455 2.76154 2.77074 2.78204 2.78217 2.78411 2.80736 2.81728 2.81998 2.83917 2.84153 2.87662 2.92236 2.92976 2.93580 2.97078 2.97979 3.01258 3.02640 3.05486 3.07537 3.14318 3.14350 3.15703 3.17227 3.20868 3.27695 3.31132 3.34183 3.37261 3.44422 3.47134 3.48731 3.52149 3.54251 3.54831 3.62984 3.63311 3.67227 3.84824 3.88618 3.94958 3.95220 4.00272 4.03819 4.05475 4.08811 4.09810 4.19830 4.21602 4.37768 4.55391 4.82705 4.94060 4.96790 4.97110 5.31745 5.48775 5.82046 23.62505 23.72592 23.82448 23.92200 23.93233 23.99701 24.04712 24.10338 24.12956 24.18524 24.21137 35.59761 35.77442 49.91481 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O N N C C C C C C C C C C C H H H H H H H H -0.082070 -0.263993 -0.195914 0.467255 0.532575 0.396567 -0.007217 -0.583620 -0.708941 -0.218293 -0.407163 -0.211858 -0.272063 0.058429 0.151453 0.149893 0.166313 0.158528 0.160465 0.171069 0.176345 0.362240 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O N N C C C C C C C C C C C -0.082070 -0.263993 0.166326 0.467255 0.532575 0.396567 -0.007217 -0.432167 -0.559048 -0.059765 -0.240850 -0.051392 -0.100994 0.234775 -0.00000 8.30919614e-01 2.27079935e+00 1.08351607e-04 3.63869155e+02 8.03420684e+00 2.03128961e+02 -2.41212251e-03 7.08127202e-04 1.04745332e+02 -84.3990 -39.8046 -14.6280 -0.0011 -0.0009 -0.0007 14.5933 64.8418 99.8414 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -77.7574 63.6687 98.5742 194.3148 247.7973 323.0689 342.7211 346.2832 442.5462 468.2656 537.1168 584.8332 590.7555 601.1005 630.3799 653.8487 729.7234 749.4537 757.5920 764.8859 808.5566 828.6220 857.0383 896.4743 897.7011 905.8696 914.0578 947.4614 978.9387 985.0479 1020.2866 1025.4342 1089.5441 1108.2722 1129.8694 1167.1020 1174.4512 1233.6227 1245.4844 1249.2004 1290.0977 1330.2868 1377.0053 1405.3903 1440.8877 1452.0514 1478.1471 1512.3422 1546.0150 1615.5026 1638.4065 1663.9449 3166.4140 3176.8935 3186.5355 3192.5722 3239.0761 3249.3595 3274.5308 3626.3173 4.2650 5.6462 5.0884 5.7772 4.7665 7.6734 5.1258 6.1821 3.0340 1.1932 5.0852 3.6135 7.5681 2.8151 6.6426 5.0052 4.0074 1.6995 1.2616 2.9929 5.0999 1.4559 1.4274 1.3592 6.1327 5.3374 5.9845 1.3729 4.1767 1.2717 1.6493 1.7086 3.7630 2.1048 1.4786 1.1728 1.8865 2.0880 2.3046 2.0283 3.7008 2.4291 3.7642 2.8374 5.4343 3.8629 3.0664 3.1043 4.3200 6.2969 7.7454 7.3246 1.0867 1.0897 1.0947 1.0975 1.0940 1.0980 1.1066 1.0813 0.0152 0.0135 0.0291 0.1285 0.1724 0.4719 0.3547 0.4368 0.3501 0.1541 0.8644 0.7282 1.5562 0.5993 1.5552 1.2607 1.2573 0.5624 0.4266 1.0317 1.9644 0.5890 0.6177 0.6436 2.9118 2.5806 2.9460 0.7261 2.3583 0.7270 1.0115 1.0585 2.6319 1.5232 1.1121 0.9412 1.5332 1.8721 2.1064 1.8649 3.6290 2.5327 4.2052 3.3020 6.6474 4.7988 3.9475 4.1832 6.0836 9.6825 12.2501 11.9485 6.4196 6.4796 6.5490 6.5909 6.7623 6.8303 6.9910 8.3775 0.4442 3.9691 1.4728 0.0004 8.1926 0.6253 1.7463 0.2255 10.5184 131.9639 13.5639 0.0018 5.8571 27.7485 1.3666 0.2476 4.3725 118.4098 108.3503 59.0261 2.4110 12.6427 0.3871 0.1100 9.7458 13.0617 16.4530 3.7437 29.9677 0.0000 73.1276 17.6890 34.9980 7.3535 10.1315 0.7387 1.4362 11.7895 4.3323 21.8731 124.9064 33.2822 49.9255 14.9807 101.4676 114.9954 9.3821 2.4925 103.4688 23.6196 12.2589 57.9486 1.3124 7.2214 20.8613 18.8052 6.1165 2.5660 3.8643 169.0070 0.00 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0.123657e+01 0.092218 0.212339 7 0.123160e+01 0.090470 0.208315 8 0.113401e+01 0.054618 0.125762 9 0.111655e+01 0.047877 0.110241 10 0.108093e+01 0.033799 0.077825 11 0.106323e+01 0.026629 0.061316 12 0.106134e+01 0.025856 0.059536 13 0.105818e+01 0.024561 0.056553 0.100000e+01 0.000000 0.000000 0.981535e+08 7.991906 18.402044 0.151969e+07 6.181756 14.234018 tanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1120 5.7718 0.0003 6.1461 -61.0434 -71.6778 -86.7873 1.8416 0.0007 0.0008 12.1261 1.4916 -13.6178 1.8416 0.0007 0.0008 65.6422 28.0828 -0.0050 3.5041 -2.6920 0.0119 7.6946 -1.1331 0.0011 0.0145 -3159.3967 -513.1573 -100.3248 -42.9986 0.0016 -0.5088 -0.0019 -0.0079 0.0031 -623.0405 -734.8221 -125.4469 0.0345 0.0038 -7.9249 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 1-A -608.8966372 4.562E-9 1.143E-4 0.1673354 0.1765995 -608.7200377 -608.7190935 -608.7645504 9.0507088,1.073736,-10.1244448,1.2628763,0.0026663,0.0202038 C01 [X(C11H8N2O1)] -0.861238 -2.2594711 -0.0041062 -0.2129043 -0.3042268 -0.0003708 -0.2959411 -0.9636552 -0.0011806 -0.0005958 -0.0012046 -0.148301 -0.9641842 -0.2296581 -0.0005118 -0.240976 -0.78369 -0.0008043 -0.0003726 -0.0008297 -0.3867717 -0.8060669 0.0631335 0.0000317 -0.0429803 -0.9095615 -0.0013093 0.0000886 -0.0011938 -0.2878133 0.3891164 -0.0257348 0.0000165 -0.4207213 -0.0127996 -0.0001522 -0.000777 -0.0000967 0.033296 0.2663917 0.165626 0.0004629 0.5811893 -0.0259212 -0.0001687 0.0011297 -0.0001356 0.0949075 1.2792881 0.0390716 -0.0000406 0.0170948 1.1939917 0.0020686 -0.0002643 0.0020364 0.224016 -0.2499098 0.0177631 0.0000596 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-0.0969942 -0.102199 -0.000247 -0.1025509 0.0441431 -0.0003175 -0.0002632 -0.000317 0.1940057 -0.0914433 0.0964567 0.0001517 0.0944318 0.0517371 -0.0002666 0.0001534 -0.000265 0.1924596 -0.0174285 -0.0564766 -0.0000616 -0.0389127 0.1324866 -0.0001219 -0.000043 -0.000136 0.2225279 0.0949531 0.0061204 0.0000156 0.020282 0.0784473 -0.0002289 0.0001813 -0.0002649 0.2381966 0.2465678 0.0420823 0.0000809 0.0267159 0.3589749 -0.0000604 0.0000919 0.0000804 0.4005683 364.0554036|5.8801113|202.9423782|0.0246035|0.1810483|104.7456666 0.000157686 0.000258637 -0.000015492 -0.000031136 -0.000338455 0.000000251 0.000037224 0.000101559 0.000004771 -0.000001360 0.000002729 0.000001564 -0.000304996 0.000078461 -0.000003337 0.000360202 0.000202415 -0.000004441 -0.000279629 -0.000330263 -0.000007050 -0.000015939 0.000051295 0.000000665 0.000048313 -0.000039256 0.000000201 0.000047919 -0.000018708 -0.000001279 0.000084342 0.000157927 0.000026928 -0.000003838 0.000016778 -0.000000442 0.000004425 0.000139576 -0.000027519 -0.000181926 -0.000282798 0.000028990 0.000020713 -0.000002049 -0.000000186 0.000015979 -0.000001819 -0.000000341 -0.000010697 -0.000031429 0.000002961 0.000000654 -0.000002514 -0.000000053 0.000000759 -0.000023324 -0.000000253 -0.000004820 -0.000009951 -0.000004044 0.000058271 0.000052281 0.000001765 -0.000002147 0.000018907 -0.000003659 176.13049999999993 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;2;3;1;15;16;17;18;19;20;21;22/rA:22nO0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-2.6669,1.1087,.0016;.1918,1.098,.0021;.2314,-1.1456,-.0025;1.5077,.6644,.0013;1.5534,-.7504,-.0015;-.5353,-.0044,-.0001;-1.9751,-.0719,-.0002;2.6988,1.3997,.003;2.7514,-1.4627,-.0027;3.8982,.6961,.0018;-2.85,-1.1239,-.0018;3.9245,-.7131,-.0011;-4.1616,-.5568,-.0007;-3.9941,.7933,.0011;2.6771,2.4837,.0052;2.7685,-2.5464,-.0049;-2.5927,-2.1721,-.0033;4.836,1.2405,.003;4.8804,-1.2248,-.0019;-5.1025,-1.0848,-.0013;-4.6763,1.6283,.0023;-.1117,-2.0961,-.0042; Gaussian 16 15-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(C11H8N2O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.13049999999993 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;2;3;1;15;16;17;18;19;20;21;22/rA:22nO0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-2.6669,1.1087,.0016;.1918,1.098,.0021;.2314,-1.1456,-.0025;1.5077,.6644,.0013;1.5534,-.7504,-.0015;-.5353,-.0044,-.0001;-1.9751,-.0719,-.0002;2.6988,1.3997,.003;2.7514,-1.4627,-.0027;3.8982,.6961,.0018;-2.85,-1.1239,-.0018;3.9245,-.7131,-.0011;-4.1616,-.5568,-.0007;-3.9941,.7933,.0011;2.6771,2.4837,.0052;2.7685,-2.5464,-.0049;-2.5927,-2.1721,-.0033;4.836,1.2405,.003;4.8804,-1.2248,-.0019;-5.1025,-1.0848,-.0013;-4.6763,1.6283,.0023;-.1117,-2.0961,-.0042; oldchk=/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/fuberidazol #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction fuberidazole CONF4 octanol 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 370 A 356 A 356 568 370 48 48 793.7650075431 22 22 22 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0148917756 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.858789 0.000000 3.671815 2.244004 0.000000 4.198196 1.385460 2.214751 0.000000 4.611691 2.295790 1.379847 1.415546 0.000000 2.404807 1.320644 1.374794 2.149644 2.217899 0.000000 1.368363 2.462573 2.453866 3.559753 3.593161 1.441409 0.000000 5.373576 2.525005 3.544917 1.399741 2.436108 3.525675 4.900033 0.000000 5.997528 3.620614 2.539854 2.464051 1.393738 3.595637 4.926855 2.862914 0.000000 6.578068 3.728078 4.103319 2.390704 2.755031 4.488442 5.923265 1.390560 2.444538 0.000000 2.240113 3.766959 3.081487 4.710384 4.419260 2.571260 1.368318 6.095694 5.611626 6.989323 0.000000 6.838532 4.148827 3.718319 2.781790 2.371335 4.515681 5.934301 2.442580 1.392173 1.409431 6.786933 0.000000 2.237835 4.657372 4.432323 5.799356 5.718348 3.668204 2.239670 7.133914 6.972124 8.156615 1.428993 8.087621 0.000000 1.364091 4.196983 4.649101 5.503271 5.758291 3.549627 2.196571 6.720240 7.112732 7.892854 2.232662 8.060564 1.360468 0.000000 5.518123 2.845469 4.376448 2.162702 3.423714 4.063261 5.307920 1.084186 3.947099 2.164788 6.600313 3.431473 7.484191 6.882027 0.000000 6.550133 4.463363 2.898161 3.449542 2.168469 4.168549 5.350259 3.946754 1.083842 3.433694 5.795818 2.167359 7.210126 7.542338 5.030938 0.000000 3.281668 4.295092 3.004896 4.985919 4.383145 2.988666 2.189187 6.384176 5.390976 7.096382 1.079325 6.678524 2.251865 3.279913 7.031921 5.374296 0.000000 7.504105 4.646363 5.186145 3.377816 3.839147 5.513657 6.936385 2.143175 3.413695 1.084395 8.041491 2.155796 9.175398 8.841401 2.491211 4.314581 8.175103 0.000000 7.899871 5.232453 4.649709 3.865820 3.360654 5.551485 6.951787 3.412873 2.142310 2.157478 7.731103 1.084305 9.066712 9.101085 4.313610 2.491362 7.532958 2.465725 0.000000 3.277703 5.726680 5.334270 6.837728 6.664351 4.693300 3.287370 8.187337 7.862991 9.175195 2.252853 9.034647 1.078909 2.180807 8.559021 8.005619 2.735233 10.206931 9.983939 0.000000 2.075420 4.896889 5.637340 6.258615 6.668370 4.451255 3.191694 7.378560 8.045134 8.624966 3.303002 8.913733 2.244834 1.078196 7.402988 8.535406 4.334085 9.520175 9.973490 2.746320 0.000000 4.098756 3.208542 1.010534 3.200471 2.140965 2.134125 2.751284 4.485473 2.932327 4.886293 2.905738 4.266583 4.332583 4.839573 5.362100 2.915249 2.482154 5.967684 5.067630 5.092233 5.891178 0.000000 C11H8N2O 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 0 176.13049999999993 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;2;3;1;15;16;17;18;19;20;21;22/rA:22nO0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:2.6944,-1.0937,-.0004;-.1642,-1.1213,0;-.2338,1.1216,-.0004;-1.4857,-.7053,0;-1.5504,.7087,-.0002;.5481,-.0092,-.0001;1.9869,.0775,0;-2.6669,-1.4565,.0002;-2.7578,1.405,-.0002;-3.8756,-.769,.0003;2.8476,1.1412,.0004;-3.9207,.6397,.0001;4.1667,.5916,.0005;4.0172,-.7606,-.0002;-2.6307,-2.5401,.0004;-2.7894,2.4884,-.0004;2.5763,2.1858,.0008;-4.8061,-1.3259,.0005;-4.8835,1.1386,.0001;5.1005,1.1321,.0009;4.7106,-1.5863,-.0005;.0966,2.0766,-.0004; 2.7605458 0.3657930 0.3229939 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 NBasis= 356 RedAO= T EigKep= 1.50D-06 NBF= 356 NBsUse= 354 1.00D-06 EigRej= 7.92D-07 NBFU= 354 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= 370 370 370 370 370 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -608.896637198191 -608.896637198 1 6.063471960440e+02 -3.005427602851e+03 9.964336924429e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324340038 LenY= 11324202697 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT115.100S 2022-03-15T13:09:24.000 -19.20259 -14.37038 -14.30778 -10.25878 -10.24453 -10.23245 -10.21679 -10.20220 -10.18671 -10.18112 -10.18089 -10.17597 -10.17589 -10.17282 -1.12761 -1.02891 -0.88941 -0.85464 -0.81712 -0.78908 -0.74981 -0.73039 -0.64912 -0.63063 -0.62215 -0.59827 -0.56897 -0.55817 -0.53059 -0.50420 -0.47809 -0.47622 -0.44861 -0.44760 -0.44019 -0.43847 -0.41819 -0.41062 -0.39081 -0.37068 -0.36266 -0.35597 -0.32037 -0.29869 -0.29288 -0.27165 -0.23899 -0.21711 -0.05562 -0.00563 0.00357 0.00567 0.01682 0.02441 0.02807 0.03052 0.03796 0.04732 0.04918 0.05108 0.05501 0.06419 0.06730 0.07885 0.07918 0.08552 0.08927 0.09272 0.10662 0.10752 0.10926 0.11605 0.13020 0.13114 0.13334 0.13346 0.14417 0.14761 0.15295 0.15877 0.15996 0.16322 0.16602 0.17748 0.18069 0.18524 0.18959 0.19237 0.19658 0.19948 0.20427 0.20491 0.20833 0.21304 0.21893 0.22237 0.22430 0.22995 0.23380 0.23605 0.23780 0.24150 0.24845 0.25244 0.25616 0.26077 0.26939 0.27781 0.28471 0.28979 0.29123 0.30155 0.31449 0.32134 0.32492 0.33147 0.33718 0.35145 0.36068 0.37069 0.37249 0.38427 0.39914 0.40601 0.41820 0.43164 0.43333 0.45640 0.47408 0.49347 0.50329 0.53227 0.53490 0.53630 0.53852 0.54332 0.54437 0.54909 0.55479 0.57010 0.58343 0.58938 0.59489 0.60146 0.61088 0.62662 0.62880 0.63621 0.66615 0.67257 0.68360 0.69715 0.69777 0.70187 0.70878 0.71461 0.72893 0.73958 0.75476 0.76342 0.78337 0.80014 0.80596 0.81618 0.82174 0.82844 0.84963 0.85213 0.85678 0.86445 0.86577 0.87035 0.89091 0.89956 0.91296 0.92259 0.93479 0.94565 0.96110 0.96142 0.97286 0.99105 0.99534 0.99695 1.01612 1.01736 1.05250 1.05858 1.06978 1.07981 1.09080 1.09179 1.09809 1.12803 1.15156 1.15304 1.16777 1.19327 1.20366 1.22596 1.25207 1.28526 1.29340 1.31174 1.32187 1.35157 1.43975 1.46906 1.48905 1.50870 1.51203 1.53521 1.53961 1.55523 1.56563 1.57086 1.58013 1.59744 1.63139 1.63737 1.64660 1.65924 1.66490 1.67481 1.69293 1.71202 1.74989 1.75104 1.75588 1.75825 1.78313 1.79925 1.81795 1.84981 1.85958 1.86552 1.87292 1.88958 1.90136 1.90809 1.91325 1.93813 1.95489 1.95569 1.97671 1.98280 2.00634 2.01343 2.01866 2.03704 2.07156 2.07924 2.10174 2.15813 2.18937 2.23533 2.24226 2.25768 2.26944 2.29743 2.32310 2.36332 2.39275 2.40984 2.41807 2.46146 2.47101 2.49116 2.52416 2.55383 2.58637 2.58639 2.62131 2.66317 2.68253 2.68447 2.69485 2.70910 2.73067 2.73077 2.74320 2.75455 2.76154 2.77074 2.78204 2.78217 2.78411 2.80736 2.81728 2.81998 2.83917 2.84153 2.87662 2.92236 2.92976 2.93580 2.97078 2.97979 3.01258 3.02640 3.05486 3.07537 3.14318 3.14350 3.15703 3.17227 3.20868 3.27695 3.31132 3.34183 3.37261 3.44422 3.47134 3.48731 3.52149 3.54251 3.54831 3.62984 3.63311 3.67227 3.84824 3.88618 3.94958 3.95220 4.00272 4.03819 4.05475 4.08811 4.09810 4.19830 4.21602 4.37768 4.55391 4.82705 4.94060 4.96790 4.97110 5.31745 5.48775 5.82046 23.62505 23.72592 23.82448 23.92200 23.93233 23.99701 24.04712 24.10338 24.12956 24.18524 24.21137 35.59761 35.77442 49.91481 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O N N C C C C C C C C C C C H H H H H H H H -0.082070 -0.263993 -0.195914 0.467255 0.532576 0.396565 -0.007217 -0.583620 -0.708941 -0.218293 -0.407163 -0.211858 -0.272063 0.058430 0.151453 0.149893 0.166313 0.158528 0.160465 0.171069 0.176345 0.362240 -0.00000 2.1120 5.7718 0.0003 6.1461 -61.0433 -71.6778 -86.7873 1.8416 0.0007 0.0008 12.1262 1.4916 -13.6178 1.8416 0.0007 0.0008 65.6424 28.0828 -0.0050 3.5042 -2.6920 0.0119 7.6946 -1.1331 0.0011 0.0145 -3159.3958 -513.1573 -100.3248 -42.9986 0.0016 -0.5088 -0.0019 -0.0079 0.0031 -623.0406 -734.8221 -125.4469 0.0345 0.0038 -7.9249 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GASCONES PAULAPLA 2022-03-15T00:00:00.000 0 Wavefunction fuberidazoleCONF4 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-608.8966372 RMSD=6.759e-09 Dipole=-0.8612375,-2.2594714,-0.0041063 Quadrupole=9.0507328,1.0737239,-10.1244567,1.2628762,0.0026663,0.0202038 PG=C01 [X(C11H8N2O1)] 0 -2.6669358218 1.1086958307 0.0015809441 0 0.1918331532 1.0980412208 0.0021172255 0 0.2313942819 -1.1456089705 -0.0024700547 0 1.5076856358 0.6644149161 0.0013443005 0 1.553429509 -0.7503890008 -0.0014896937 0 -0.5352575406 -0.0044267317 -0.0001369608 0 -1.97508727 -0.0718796142 -0.0002107305 0 2.6987552469 1.3996880094 0.0029882642 0 2.7513716287 -1.462737188 -0.0027480184 0 3.8981800101 0.6960998273 0.0017696801 0 -2.8500160928 -1.1239210755 -0.0017501823 0 3.9244709074 -0.7130826651 -0.0010549393 0 -4.1616391496 -0.5567652606 -0.000683501 0 -3.9940747575 0.7933433298 0.0011006205 0 2.6771409332 2.4836561349 0.0051736737 0 2.7685187028 -2.5464414742 -0.0049102202 0 -2.5927262691 -2.1721298257 -0.0033039485 0 4.8360110017 1.2405122308 0.0030143551 0 4.8804283391 -1.2248078225 -0.0019210574 0 -5.1025284198 -1.084752525 -0.0013034043 0 -4.6762632851 1.6282824654 0.0023232011 0 -0.1117369976 -2.0961018639 -0.0042106113 Gaussian 16 15-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(C11H8N2O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.13049999999993 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;2;3;1;15;16;17;18;19;20;21;22/rA:22nO0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-2.6669,1.1087,.0016;.1918,1.098,.0021;.2314,-1.1456,-.0025;1.5077,.6644,.0013;1.5534,-.7504,-.0015;-.5353,-.0044,-.0001;-1.9751,-.0719,-.0002;2.6988,1.3997,.003;2.7514,-1.4627,-.0027;3.8982,.6961,.0018;-2.85,-1.1239,-.0018;3.9245,-.7131,-.0011;-4.1616,-.5568,-.0007;-3.9941,.7933,.0011;2.6771,2.4837,.0052;2.7685,-2.5464,-.0049;-2.5927,-2.1721,-.0033;4.836,1.2405,.003;4.8804,-1.2248,-.0019;-5.1025,-1.0848,-.0013;-4.6763,1.6283,.0023;-.1117,-2.0961,-.0042; oldchk=/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/fuberidazol #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum fuberidazole CONF4 octanol 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 370 A 356 A 356 568 370 48 48 793.7650075431 22 22 22 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0148917756 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.858789 0.000000 3.671815 2.244004 0.000000 4.198196 1.385460 2.214751 0.000000 4.611691 2.295790 1.379847 1.415546 0.000000 2.404807 1.320644 1.374794 2.149644 2.217899 0.000000 1.368363 2.462573 2.453866 3.559753 3.593161 1.441409 0.000000 5.373576 2.525005 3.544917 1.399741 2.436108 3.525675 4.900033 0.000000 5.997528 3.620614 2.539854 2.464051 1.393738 3.595637 4.926855 2.862914 0.000000 6.578068 3.728078 4.103319 2.390704 2.755031 4.488442 5.923265 1.390560 2.444538 0.000000 2.240113 3.766959 3.081487 4.710384 4.419260 2.571260 1.368318 6.095694 5.611626 6.989323 0.000000 6.838532 4.148827 3.718319 2.781790 2.371335 4.515681 5.934301 2.442580 1.392173 1.409431 6.786933 0.000000 2.237835 4.657372 4.432323 5.799356 5.718348 3.668204 2.239670 7.133914 6.972124 8.156615 1.428993 8.087621 0.000000 1.364091 4.196983 4.649101 5.503271 5.758291 3.549627 2.196571 6.720240 7.112732 7.892854 2.232662 8.060564 1.360468 0.000000 5.518123 2.845469 4.376448 2.162702 3.423714 4.063261 5.307920 1.084186 3.947099 2.164788 6.600313 3.431473 7.484191 6.882027 0.000000 6.550133 4.463363 2.898161 3.449542 2.168469 4.168549 5.350259 3.946754 1.083842 3.433694 5.795818 2.167359 7.210126 7.542338 5.030938 0.000000 3.281668 4.295092 3.004896 4.985919 4.383145 2.988666 2.189187 6.384176 5.390976 7.096382 1.079325 6.678524 2.251865 3.279913 7.031921 5.374296 0.000000 7.504105 4.646363 5.186145 3.377816 3.839147 5.513657 6.936385 2.143175 3.413695 1.084395 8.041491 2.155796 9.175398 8.841401 2.491211 4.314581 8.175103 0.000000 7.899871 5.232453 4.649709 3.865820 3.360654 5.551485 6.951787 3.412873 2.142310 2.157478 7.731103 1.084305 9.066712 9.101085 4.313610 2.491362 7.532958 2.465725 0.000000 3.277703 5.726680 5.334270 6.837728 6.664351 4.693300 3.287370 8.187337 7.862991 9.175195 2.252853 9.034647 1.078909 2.180807 8.559021 8.005619 2.735233 10.206931 9.983939 0.000000 2.075420 4.896889 5.637340 6.258615 6.668370 4.451255 3.191694 7.378560 8.045134 8.624966 3.303002 8.913733 2.244834 1.078196 7.402988 8.535406 4.334085 9.520175 9.973490 2.746320 0.000000 4.098756 3.208542 1.010534 3.200471 2.140965 2.134125 2.751284 4.485473 2.932327 4.886293 2.905738 4.266583 4.332583 4.839573 5.362100 2.915249 2.482154 5.967684 5.067630 5.092233 5.891178 0.000000 C11H8N2O 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 0 176.13049999999993 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;2;3;1;15;16;17;18;19;20;21;22/rA:22nO0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:2.6944,-1.0937,-.0004;-.1642,-1.1213,0;-.2338,1.1216,-.0004;-1.4857,-.7053,0;-1.5504,.7087,-.0002;.5481,-.0092,-.0001;1.9869,.0775,0;-2.6669,-1.4565,.0002;-2.7578,1.405,-.0002;-3.8756,-.769,.0003;2.8476,1.1412,.0004;-3.9207,.6397,.0001;4.1667,.5916,.0005;4.0172,-.7606,-.0002;-2.6307,-2.5401,.0004;-2.7894,2.4884,-.0004;2.5763,2.1858,.0008;-4.8061,-1.3259,.0005;-4.8835,1.1386,.0001;5.1005,1.1321,.0009;4.7106,-1.5863,-.0005;.0966,2.0766,-.0004; 2.7605458 0.3657930 0.3229939 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 NBasis= 356 RedAO= T EigKep= 1.50D-06 NBF= 356 NBsUse= 354 1.00D-06 EigRej= 7.92D-07 NBFU= 354 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= 370 370 370 370 370 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -608.896637198191 -608.896637198 1 6.063471960440e+02 -3.005427602851e+03 9.964336924429e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324340038 LenY= 11324202697 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 3.9670 312.54 0.9560 0.000 48 49 0.69980 -608.750853689 2 Singlet-A 4.4403 279.22 0.0459 0.000 47 49 0.67958 48 50 -0.10175 48 52 -0.12967 3 Singlet-A 5.1281 241.77 0.0273 0.000 46 49 -0.14619 47 52 0.19176 48 50 0.64939 4 Singlet-A 5.2698 235.27 0.0002 0.000 48 51 0.69809 5 Singlet-A 5.2770 234.95 0.0815 0.000 46 49 0.59912 47 52 0.23563 48 52 0.23290 6 Singlet-A 5.3709 230.84 0.0009 0.000 45 49 0.70294 7 Singlet-A 5.5740 222.43 0.0211 0.000 46 49 -0.19543 47 50 -0.40548 48 52 0.52284 8 Singlet-A 5.7198 216.76 0.0005 0.000 48 53 0.69144 9 Singlet-A 5.8247 212.86 0.0370 0.000 44 49 -0.39488 47 50 -0.28341 47 52 0.20189 48 52 -0.17340 48 55 0.39525 10 Singlet-A 5.8393 212.33 0.0010 0.000 47 51 0.64605 47 53 0.16124 48 54 0.20100 PT3245.800S 2022-03-15T13:16:16.000 -19.20259 -14.37038 -14.30778 -10.25878 -10.24453 -10.23245 -10.21679 -10.20220 -10.18671 -10.18112 -10.18089 -10.17597 -10.17589 -10.17282 -1.12761 -1.02891 -0.88941 -0.85464 -0.81712 -0.78908 -0.74981 -0.73039 -0.64912 -0.63063 -0.62215 -0.59827 -0.56897 -0.55817 -0.53059 -0.50420 -0.47809 -0.47622 -0.44861 -0.44760 -0.44019 -0.43847 -0.41819 -0.41062 -0.39081 -0.37068 -0.36266 -0.35597 -0.32037 -0.29869 -0.29288 -0.27165 -0.23899 -0.21711 -0.05562 -0.00563 0.00357 0.00567 0.01682 0.02441 0.02807 0.03052 0.03796 0.04732 0.04918 0.05108 0.05501 0.06419 0.06730 0.07885 0.07918 0.08552 0.08927 0.09272 0.10662 0.10752 0.10926 0.11605 0.13020 0.13114 0.13334 0.13346 0.14417 0.14761 0.15295 0.15877 0.15996 0.16322 0.16602 0.17748 0.18069 0.18524 0.18959 0.19237 0.19658 0.19948 0.20427 0.20491 0.20833 0.21304 0.21893 0.22237 0.22430 0.22995 0.23380 0.23605 0.23780 0.24150 0.24845 0.25244 0.25616 0.26077 0.26939 0.27781 0.28471 0.28979 0.29123 0.30155 0.31449 0.32134 0.32492 0.33147 0.33718 0.35145 0.36068 0.37069 0.37249 0.38427 0.39914 0.40601 0.41820 0.43164 0.43333 0.45640 0.47408 0.49347 0.50329 0.53227 0.53490 0.53630 0.53852 0.54332 0.54437 0.54909 0.55479 0.57010 0.58343 0.58938 0.59489 0.60146 0.61088 0.62662 0.62880 0.63621 0.66615 0.67257 0.68360 0.69715 0.69777 0.70187 0.70878 0.71461 0.72893 0.73958 0.75476 0.76342 0.78337 0.80014 0.80596 0.81618 0.82174 0.82844 0.84963 0.85213 0.85678 0.86445 0.86577 0.87035 0.89091 0.89956 0.91296 0.92259 0.93479 0.94565 0.96110 0.96142 0.97286 0.99105 0.99534 0.99695 1.01612 1.01736 1.05250 1.05858 1.06978 1.07981 1.09080 1.09179 1.09809 1.12803 1.15156 1.15304 1.16777 1.19327 1.20366 1.22596 1.25207 1.28526 1.29340 1.31174 1.32187 1.35157 1.43975 1.46906 1.48905 1.50870 1.51203 1.53521 1.53961 1.55523 1.56563 1.57086 1.58013 1.59744 1.63139 1.63737 1.64660 1.65924 1.66490 1.67481 1.69293 1.71202 1.74989 1.75104 1.75588 1.75825 1.78313 1.79925 1.81795 1.84981 1.85958 1.86552 1.87292 1.88958 1.90136 1.90809 1.91325 1.93813 1.95489 1.95569 1.97671 1.98280 2.00634 2.01343 2.01866 2.03704 2.07156 2.07924 2.10174 2.15813 2.18937 2.23533 2.24226 2.25768 2.26944 2.29743 2.32310 2.36332 2.39275 2.40984 2.41807 2.46146 2.47101 2.49116 2.52416 2.55383 2.58637 2.58639 2.62131 2.66317 2.68253 2.68447 2.69485 2.70910 2.73067 2.73077 2.74320 2.75455 2.76154 2.77074 2.78204 2.78217 2.78411 2.80736 2.81728 2.81998 2.83917 2.84153 2.87662 2.92236 2.92976 2.93580 2.97078 2.97979 3.01258 3.02640 3.05486 3.07537 3.14318 3.14350 3.15703 3.17227 3.20868 3.27695 3.31132 3.34183 3.37261 3.44422 3.47134 3.48731 3.52149 3.54251 3.54831 3.62984 3.63311 3.67227 3.84824 3.88618 3.94958 3.95220 4.00272 4.03819 4.05475 4.08811 4.09810 4.19830 4.21602 4.37768 4.55391 4.82705 4.94060 4.96790 4.97110 5.31745 5.48775 5.82046 23.62505 23.72592 23.82448 23.92200 23.93233 23.99701 24.04712 24.10338 24.12956 24.18524 24.21137 35.59761 35.77442 49.91481 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O N N C C C C C C C C C C C H H H H H H H H -0.082070 -0.263993 -0.195914 0.467255 0.532576 0.396565 -0.007217 -0.583620 -0.708941 -0.218293 -0.407163 -0.211858 -0.272063 0.058430 0.151453 0.149893 0.166313 0.158528 0.160465 0.171069 0.176345 0.362240 -0.00000 2.1120 5.7718 0.0003 6.1461 -61.0433 -71.6778 -86.7873 1.8416 0.0007 0.0008 12.1262 1.4916 -13.6178 1.8416 0.0007 0.0008 65.6424 28.0828 -0.0050 3.5042 -2.6920 0.0119 7.6946 -1.1331 0.0011 0.0145 -3159.3958 -513.1573 -100.3248 -42.9986 0.0016 -0.5088 -0.0019 -0.0079 0.0031 -623.0406 -734.8221 -125.4469 0.0345 0.0038 -7.9249 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GASCONES PAULAPLA 2022-03-15T00:00:00.000 0 Electronic spectrum fuberidazole CONF4 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-608.8966372 RMSD=6.954e-09 PG=C01 [X(C11H8N2O1)] 0 -2.6669358218 1.1086958307 0.0015809441 0 0.1918331532 1.0980412208 0.0021172255 0 0.2313942819 -1.1456089705 -0.0024700547 0 1.5076856358 0.6644149161 0.0013443005 0 1.553429509 -0.7503890008 -0.0014896937 0 -0.5352575406 -0.0044267317 -0.0001369608 0 -1.97508727 -0.0718796142 -0.0002107305 0 2.6987552469 1.3996880094 0.0029882642 0 2.7513716287 -1.462737188 -0.0027480184 0 3.8981800101 0.6960998273 0.0017696801 0 -2.8500160928 -1.1239210755 -0.0017501823 0 3.9244709074 -0.7130826651 -0.0010549393 0 -4.1616391496 -0.5567652606 -0.000683501 0 -3.9940747575 0.7933433298 0.0011006205 0 2.6771409332 2.4836561349 0.0051736737 0 2.7685187028 -2.5464414742 -0.0049102202 0 -2.5927262691 -2.1721298257 -0.0033039485 0 4.8360110017 1.2405122308 0.0030143551 0 4.8804283391 -1.2248078225 -0.0019210574 0 -5.1025284198 -1.084752525 -0.0013034043 0 -4.6762632851 1.6282824654 0.0023232011 0 -0.1117369976 -2.0961018639 -0.0042106113 Gaussian 16 15-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 60 C1[X(C11H8N2O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.13049999999993 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;2;3;1;15;16;17;18;19;20;21;22/rA:22nO0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:-2.6669,1.1087,.0016;.1918,1.098,.0021;.2314,-1.1456,-.0025;1.5077,.6644,.0013;1.5534,-.7504,-.0015;-.5353,-.0044,-.0001;-1.9751,-.0719,-.0002;2.6988,1.3997,.003;2.7514,-1.4627,-.0027;3.8982,.6961,.0018;-2.85,-1.1239,-.0018;3.9245,-.7131,-.0011;-4.1616,-.5568,-.0007;-3.9941,.7933,.0011;2.6771,2.4837,.0052;2.7685,-2.5464,-.0049;-2.5927,-2.1721,-.0033;4.836,1.2405,.003;4.8804,-1.2248,-.0019;-5.1025,-1.0848,-.0013;-4.6763,1.6283,.0023;-.1117,-2.0961,-.0042; oldchk=/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/fuberidazol #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point fuberidazole CONF4 octanol 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 702 A 618 A 618 900 702 48 48 793.7650075431 22 22 22 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0148917756 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.858789 0.000000 3.671815 2.244004 0.000000 4.198196 1.385460 2.214751 0.000000 4.611691 2.295790 1.379847 1.415546 0.000000 2.404807 1.320644 1.374794 2.149644 2.217899 0.000000 1.368363 2.462573 2.453866 3.559753 3.593161 1.441409 0.000000 5.373576 2.525005 3.544917 1.399741 2.436108 3.525675 4.900033 0.000000 5.997528 3.620614 2.539854 2.464051 1.393738 3.595637 4.926855 2.862914 0.000000 6.578068 3.728078 4.103319 2.390704 2.755031 4.488442 5.923265 1.390560 2.444538 0.000000 2.240113 3.766959 3.081487 4.710384 4.419260 2.571260 1.368318 6.095694 5.611626 6.989323 0.000000 6.838532 4.148827 3.718319 2.781790 2.371335 4.515681 5.934301 2.442580 1.392173 1.409431 6.786933 0.000000 2.237835 4.657372 4.432323 5.799356 5.718348 3.668204 2.239670 7.133914 6.972124 8.156615 1.428993 8.087621 0.000000 1.364091 4.196983 4.649101 5.503271 5.758291 3.549627 2.196571 6.720240 7.112732 7.892854 2.232662 8.060564 1.360468 0.000000 5.518123 2.845469 4.376448 2.162702 3.423714 4.063261 5.307920 1.084186 3.947099 2.164788 6.600313 3.431473 7.484191 6.882027 0.000000 6.550133 4.463363 2.898161 3.449542 2.168469 4.168549 5.350259 3.946754 1.083842 3.433694 5.795818 2.167359 7.210126 7.542338 5.030938 0.000000 3.281668 4.295092 3.004896 4.985919 4.383145 2.988666 2.189187 6.384176 5.390976 7.096382 1.079325 6.678524 2.251865 3.279913 7.031921 5.374296 0.000000 7.504105 4.646363 5.186145 3.377816 3.839147 5.513657 6.936385 2.143175 3.413695 1.084395 8.041491 2.155796 9.175398 8.841401 2.491211 4.314581 8.175103 0.000000 7.899871 5.232453 4.649709 3.865820 3.360654 5.551485 6.951787 3.412873 2.142310 2.157478 7.731103 1.084305 9.066712 9.101085 4.313610 2.491362 7.532958 2.465725 0.000000 3.277703 5.726680 5.334270 6.837728 6.664351 4.693300 3.287370 8.187337 7.862991 9.175195 2.252853 9.034647 1.078909 2.180807 8.559021 8.005619 2.735233 10.206931 9.983939 0.000000 2.075420 4.896889 5.637340 6.258615 6.668370 4.451255 3.191694 7.378560 8.045134 8.624966 3.303002 8.913733 2.244834 1.078196 7.402988 8.535406 4.334085 9.520175 9.973490 2.746320 0.000000 4.098756 3.208542 1.010534 3.200471 2.140965 2.134125 2.751284 4.485473 2.932327 4.886293 2.905738 4.266583 4.332583 4.839573 5.362100 2.915249 2.482154 5.967684 5.067630 5.092233 5.891178 0.000000 C11H8N2O 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 0 176.13049999999993 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;2;3;1;15;16;17;18;19;20;21;22/rA:22nO0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;/rC:2.6944,-1.0937,-.0004;-.1642,-1.1213,0;-.2338,1.1216,-.0004;-1.4857,-.7053,0;-1.5504,.7087,-.0002;.5481,-.0092,-.0001;1.9869,.0775,0;-2.6669,-1.4565,.0002;-2.7578,1.405,-.0002;-3.8756,-.769,.0003;2.8476,1.1412,.0004;-3.9207,.6397,.0001;4.1667,.5916,.0005;4.0172,-.7606,-.0002;-2.6307,-2.5401,.0004;-2.7894,2.4884,-.0004;2.5763,2.1858,.0008;-4.8061,-1.3259,.0005;-4.8835,1.1386,.0001;5.1005,1.1321,.0009;4.7106,-1.5863,-.0005;.0966,2.0766,-.0004; 2.7605458 0.3657930 0.3229939 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 NBasis= 618 RedAO= T EigKep= 1.22D-06 NBF= 618 NBsUse= 615 1.00D-06 EigRej= 9.95D-07 NBFU= 615 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= 696 696 696 696 696 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -608.899506969966 -608.941411284135 -0.041904314169 -608.941443786821 -0.000032502686 -608.941614135055 -0.000170348234 -608.941623014527 -0.000008879471 -608.941626217031 -0.000003202505 -608.941626307992 -0.000000090961 -608.941626325020 -0.000000017028 -608.941626325919 -0.000000000899 -608.941626326013 -0.000000000094 -608.941626326063 -0.000000000049 -608.941626326 11 6.061127634177e+02 -3.005437186010e+03 9.966327191006e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323623270 LenY= 11323129764 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT2960.600S 2022-03-15T13:22:27.000 -19.20187 -14.36846 -14.30625 -10.25641 -10.24239 -10.23051 -10.21466 -10.20027 -10.18502 -10.17948 -10.17918 -10.17435 -10.17422 -10.17129 -1.12367 -1.02516 -0.88650 -0.85230 -0.81463 -0.78641 -0.74787 -0.72792 -0.64695 -0.62841 -0.61980 -0.59621 -0.56718 -0.55641 -0.52857 -0.50212 -0.47761 -0.47417 -0.44704 -0.44662 -0.43857 -0.43654 -0.41609 -0.40894 -0.38943 -0.36910 -0.36118 -0.35551 -0.31978 -0.29807 -0.29187 -0.27093 -0.23847 -0.21622 -0.05530 -0.00564 0.00239 0.00556 0.01524 0.02276 0.02779 0.02899 0.03648 0.04582 0.04876 0.04974 0.05337 0.06310 0.06574 0.07849 0.07853 0.08408 0.08863 0.09179 0.10517 0.10645 0.10889 0.11485 0.12998 0.13025 0.13044 0.13262 0.14101 0.14667 0.14958 0.15563 0.15894 0.15895 0.16108 0.17192 0.17890 0.18103 0.18427 0.18668 0.19137 0.19641 0.19653 0.19933 0.20038 0.20737 0.21298 0.21498 0.21730 0.22290 0.22595 0.22875 0.23026 0.23547 0.23670 0.24663 0.25297 0.25879 0.26836 0.27205 0.27841 0.28031 0.29095 0.29346 0.29550 0.31294 0.31414 0.31861 0.32639 0.33000 0.33360 0.34285 0.34831 0.36330 0.36742 0.37562 0.37743 0.39100 0.39900 0.40259 0.40623 0.41686 0.41970 0.42473 0.42566 0.43729 0.45131 0.45146 0.45384 0.45716 0.46827 0.47898 0.48239 0.49107 0.49715 0.50240 0.50658 0.51384 0.51623 0.52396 0.52516 0.54096 0.54117 0.55393 0.55423 0.56104 0.56413 0.56736 0.57325 0.58012 0.58395 0.58913 0.59382 0.60008 0.60433 0.60557 0.60904 0.61931 0.62540 0.63211 0.64082 0.64399 0.64583 0.66618 0.66978 0.67001 0.67952 0.68262 0.68612 0.68940 0.70603 0.70999 0.71649 0.72032 0.72881 0.73566 0.74602 0.74815 0.75956 0.76180 0.77081 0.77880 0.78244 0.80266 0.81002 0.81512 0.81857 0.82262 0.84986 0.85114 0.86384 0.86454 0.87094 0.87449 0.87870 0.89982 0.91514 0.92448 0.93761 0.94093 0.95626 0.96785 0.96922 1.00788 1.01376 1.02028 1.02617 1.03742 1.05612 1.06163 1.07689 1.08448 1.09176 1.09466 1.09844 1.09939 1.10734 1.11387 1.11779 1.12914 1.13437 1.13465 1.15169 1.16728 1.17493 1.18727 1.18877 1.20023 1.21199 1.21341 1.21624 1.21842 1.23066 1.23774 1.23869 1.25594 1.25651 1.27067 1.27379 1.28284 1.28705 1.30765 1.31570 1.31779 1.32482 1.33438 1.35312 1.35404 1.36001 1.37071 1.37904 1.38561 1.40240 1.40496 1.41646 1.42291 1.42871 1.44798 1.44868 1.45084 1.46375 1.46683 1.47210 1.47541 1.48300 1.49035 1.49883 1.49922 1.51377 1.51898 1.52389 1.54900 1.56956 1.57529 1.58534 1.60295 1.62021 1.64393 1.65064 1.66442 1.67547 1.67592 1.71021 1.72049 1.73485 1.75802 1.77338 1.78549 1.81786 1.82159 1.84502 1.84756 1.87495 1.89067 1.89148 1.93781 1.94865 1.95827 1.96003 1.98295 2.00461 2.01119 2.01380 2.02295 2.02392 2.03012 2.05417 2.06353 2.08298 2.10055 2.10929 2.11949 2.14131 2.14433 2.15626 2.16572 2.18232 2.19356 2.25509 2.27128 2.30214 2.32319 2.35721 2.37296 2.40306 2.41397 2.42108 2.45661 2.45932 2.49354 2.50376 2.50584 2.51238 2.54577 2.59061 2.59438 2.60724 2.61765 2.63087 2.64167 2.68640 2.69943 2.70658 2.73056 2.74507 2.74556 2.77312 2.77840 2.78132 2.80519 2.81475 2.82226 2.82499 2.82912 2.84736 2.84954 2.87094 2.88367 2.89573 2.89818 2.90964 2.92155 2.93081 2.94845 2.94931 2.96515 2.97427 2.98458 2.99504 3.01946 3.02889 3.02913 3.05218 3.05984 3.06055 3.06158 3.09658 3.12647 3.15245 3.16360 3.17998 3.18129 3.21332 3.22701 3.22712 3.23940 3.24612 3.24768 3.26277 3.30698 3.30933 3.30961 3.32241 3.34376 3.36075 3.37323 3.37550 3.39918 3.41698 3.43366 3.44559 3.47148 3.49649 3.50823 3.50876 3.51172 3.53595 3.54494 3.54769 3.57024 3.58132 3.63249 3.63779 3.64971 3.65532 3.66605 3.68416 3.69761 3.72543 3.73731 3.75748 3.76208 3.78274 3.78822 3.79309 3.80211 3.80975 3.82556 3.85156 3.87223 3.88291 3.90296 3.90643 3.97782 3.98489 4.00512 4.01314 4.03231 4.05058 4.07189 4.09268 4.15393 4.16675 4.18273 4.19055 4.19171 4.21717 4.22855 4.23630 4.25729 4.28816 4.29051 4.30720 4.31150 4.32501 4.34072 4.34697 4.35622 4.35699 4.36914 4.37362 4.40773 4.42516 4.43051 4.44947 4.45535 4.46426 4.48807 4.49387 4.51727 4.53687 4.55493 4.57141 4.63490 4.65739 4.68246 4.71881 4.72112 4.73512 4.74140 4.78338 4.78941 4.88409 4.88541 4.93883 4.94224 4.96855 5.00070 5.03431 5.06896 5.08374 5.10495 5.17866 5.23417 5.23438 5.26078 5.33076 5.37049 5.42168 5.43973 5.48177 5.60416 5.65079 5.68063 5.79174 5.79724 5.82897 5.91578 5.92428 5.94542 5.95114 5.99514 6.10972 6.16783 6.23221 6.31470 6.46937 6.53047 6.62353 6.66248 6.68660 6.74579 6.82332 7.07827 7.08498 7.10945 7.11136 7.11344 7.15573 7.17989 7.23194 7.26173 7.26434 7.26916 7.30730 7.30946 7.35049 7.36830 7.38267 7.41883 7.42691 7.47169 7.47391 7.48785 7.50245 7.51676 7.52024 7.54468 7.58892 7.61120 7.63378 7.64036 7.65655 7.65889 7.72747 7.78965 7.85677 7.89084 7.94444 7.97033 7.98319 8.00668 8.03866 8.08279 8.12890 8.16814 8.18546 8.23569 8.28378 8.32095 8.36906 8.44189 8.50241 8.55198 8.66039 8.70848 8.87600 9.35595 10.39828 10.44873 10.53635 10.63449 10.68916 10.85216 11.14285 11.20224 11.31932 11.89979 14.39890 14.49220 14.55288 14.89704 15.29992 24.13805 24.28376 24.84616 24.89395 25.05381 25.17495 25.36237 25.42606 25.56782 25.60686 25.77930 36.17947 36.33409 50.23355 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O N N C C C C C C C C C C C H H H H H H H H -0.682306 -1.102932 -0.923500 0.195101 0.404990 1.100524 0.480248 0.029952 -0.119938 -0.300738 -0.180779 -0.230394 -0.330091 0.200969 0.159616 0.165018 0.175685 0.149047 0.149463 0.185910 0.196458 0.277699 -0.00000 2.1728 5.6336 0.0002 6.0381 -61.7018 -71.6201 -86.3643 1.7093 0.0006 0.0008 11.5269 1.6087 -13.1355 1.7093 0.0006 0.0008 66.0254 27.3771 -0.0050 4.2171 -2.9028 0.0115 7.6892 -1.1078 0.0010 0.0144 -3182.1368 -514.5236 -99.5926 -42.2586 0.0021 -1.3411 -0.0018 -0.0079 0.0033 -624.6781 -731.9486 -124.8741 0.0349 0.0036 -7.8971 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GASCONES PAULAPLA 2022-03-15T00:00:00.000 0 Single Point fuberidazole CONF4octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-608.9416263 RMSD=4.442e-09 Dipole=-0.884443,-2.2047871,-0.0040199 Quadrupole=8.6026512,1.1632667,-9.7659179,1.1716591,0.0024786,0.0196955 PG=C01 [X(C11H8N2O1)] 0 -2.6669358218 1.1086958307 0.0015809441 0 0.1918331532 1.0980412208 0.0021172255 0 0.2313942819 -1.1456089705 -0.0024700547 0 1.5076856358 0.6644149161 0.0013443005 0 1.553429509 -0.7503890008 -0.0014896937 0 -0.5352575406 -0.0044267317 -0.0001369608 0 -1.97508727 -0.0718796142 -0.0002107305 0 2.6987552469 1.3996880094 0.0029882642 0 2.7513716287 -1.462737188 -0.0027480184 0 3.8981800101 0.6960998273 0.0017696801 0 -2.8500160928 -1.1239210755 -0.0017501823 0 3.9244709074 -0.7130826651 -0.0010549393 0 -4.1616391496 -0.5567652606 -0.000683501 0 -3.9940747575 0.7933433298 0.0011006205 0 2.6771409332 2.4836561349 0.0051736737 0 2.7685187028 -2.5464414742 -0.0049102202 0 -2.5927262691 -2.1721298257 -0.0033039485 0 4.8360110017 1.2405122308 0.0030143551 0 4.8804283391 -1.2248078225 -0.0019210574 0 -5.1025284198 -1.084752525 -0.0013034043 0 -4.6762632851 1.6282824654 0.0023232011 0 -0.1117369976 -2.0961018639 -0.0042106113