Gaussian 16 GINC-GALAPAGAR PAULAPLA Optimization fuberidazole CONF1 water 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=Water) opt freq 176.13049999999993 0 1 AuxInfo=1/0/N:10,12,13,8,9,11,14,4,5,7,6,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:22ONN2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s2;s3s4;s2s3;s1s6;s4;s5;s8;s7;s9s10;s11;s1s13;s2;s8;s9;s11;s12;s13;s14;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-3265402/Gau-23673.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-3265402/" chk=/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/fuberidazole/w #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 CONF1 water 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 2 3 3 4 4 5 6 7 8 8 9 9 10 10 11 11 12 13 13 14 7 14 4 6 15 5 6 5 8 9 7 11 10 16 12 17 12 22 13 18 19 14 20 21 1.354 1.3503 1.3681 1.3592 1.0089 1.3712 1.3085 1.4046 1.3893 1.3946 1.4383 1.3586 1.3845 1.0818 1.383 1.0825 1.4035 1.082 1.4224 1.0779 1.082 1.3541 1.0777 1.078 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 6 5 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 2 2 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 15 15 6 5 8 8 4 9 9 3 7 7 6 11 11 10 16 16 12 17 17 12 22 22 13 18 18 10 19 19 14 20 20 13 21 21 107.2624 107.0059 126.4844 126.5096 104.8831 104.7767 132.5767 122.6466 110.1766 129.9837 119.8397 113.1576 122.855 123.9874 117.9554 110.0901 131.9545 116.629 121.9055 121.4655 117.9438 120.8356 121.2206 121.5358 119.2498 119.2144 106.0755 126.3203 127.6042 121.4052 119.4843 119.1105 106.2521 127.338 126.4099 110.32 116.6608 133.0192 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 4 4 15 15 6 6 5 5 2 2 8 8 2 2 5 5 3 3 4 4 2 2 3 3 1 1 6 6 4 4 16 16 5 5 17 17 8 8 22 22 7 7 18 18 11 11 20 20 1 1 1 1 2 2 2 2 2 2 2 2 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 4 4 6 6 6 6 5 5 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 5 8 3 7 3 7 4 9 2 7 3 9 3 9 10 16 10 16 12 17 12 17 1 11 1 11 13 18 13 18 12 22 12 22 10 19 10 19 9 19 9 19 14 20 14 20 1 21 1 21 -179.9815 0.0031 -0.0087 179.9865 -0.0076 179.9819 -179.9012 0.0883 0.0176 -179.9857 179.9112 -0.0922 0.0141 -179.9698 -0.0195 179.9839 -0.0039 179.9818 -179.9947 -0.0089 -179.9812 0.0143 0.0067 -179.9979 179.9859 0.0014 0.0034 -179.9812 0.0451 -179.9354 -179.9586 0.0608 0.0033 -179.9656 179.985 0.0161 0.0007 179.9662 -179.9947 -0.0293 0.0038 -179.9672 179.9883 0.0172 -0.006 179.9651 -179.9715 -0.0003 -0.0084 -179.9713 179.96 -0.003 0.0106 -179.9836 179.974 -0.0202 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 568 370 799.5103072954 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= 1.39D-06 NBF= 356 NBsUse= 354 1.00D-06 EigRej= 6.79D-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) 0.01581 0.02032 0.02069 0.02095 0.02115 0.02131 0.02151 0.02173 0.02175 0.02181 0.02187 0.02244 0.02255 0.02259 0.02265 0.02362 0.02463 0.02486 0.02619 0.14204 0.16000 0.16000 0.16000 0.16000 0.16001 0.16005 0.16103 0.20679 0.22002 0.22392 0.22611 0.23876 0.24552 0.24740 0.25227 0.31958 0.35161 0.35703 0.35752 0.35771 0.35789 0.36243 0.36271 0.36357 0.39009 0.40638 0.43242 0.43360 0.44268 0.46171 0.46327 0.46680 0.47150 0.47891 0.49260 0.51682 0.53808 0.54162 0.55100 0.62636 -1.93112652e-06 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 2.60305 2.59028 2.60796 2.59278 1.91078 2.61998 2.50203 2.67357 2.63350 2.64579 2.72054 2.58224 2.63066 2.04721 2.62815 2.04838 2.66420 2.04830 2.70124 2.03735 2.04857 2.56968 2.03850 2.03656 1.86418 1.87112 2.21717 2.19489 1.83140 1.83026 2.31211 2.14081 1.92231 2.27050 2.09038 1.96969 2.12771 2.18579 2.04076 1.91694 2.32549 2.03690 2.12092 2.12537 2.05844 2.10609 2.11865 2.11962 2.08193 2.08164 1.85802 2.19970 2.22546 2.12022 2.08487 2.07810 1.86159 2.21998 2.20162 1.92406 2.02246 2.33667 3.14158 -0.00001 0.00014 -3.14156 -0.00012 3.14157 -3.14093 0.00076 0.00009 -3.14155 3.14091 -0.00072 -0.00007 3.14155 -0.00001 -3.14156 0.00012 -3.14150 -3.14156 0.00000 3.14149 -0.00011 0.00001 -3.14159 3.14154 -0.00004 -0.00002 3.14158 0.00042 -3.14118 -3.14122 0.00037 -0.00011 3.14159 3.14148 -0.00000 -0.00002 3.14159 3.14159 0.00001 0.00002 -3.14159 -3.14158 -0.00001 0.00000 -3.14158 3.14158 0.00000 0.00020 -3.14151 -3.14150 -0.00003 -0.00021 3.14151 3.14150 0.00004 0.00023 -0.00006 -0.00021 -0.00020 -0.00003 -0.00025 -0.00043 -0.00010 0.00013 0.00003 0.00020 -0.00026 -0.00004 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00003 -0.00000 -0.00014 0.00001 0.00000 -0.00017 -0.00006 0.00000 0.00006 0.00010 0.00003 0.00003 -0.00006 -0.00012 0.00005 0.00007 0.00005 0.00013 -0.00017 -0.00013 0.00006 0.00008 0.00001 0.00003 -0.00004 -0.00002 0.00003 -0.00001 0.00002 -0.00002 0.00000 0.00002 0.00002 -0.00004 -0.00002 0.00000 0.00001 -0.00002 -0.00004 0.00006 0.00011 -0.00011 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 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 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00049 0.00039 -0.00002 0.00003 -0.00002 0.00008 0.00002 -0.00014 -0.00010 -0.00010 -0.00016 -0.00019 -0.00001 -0.00002 -0.00002 -0.00002 -0.00010 -0.00002 -0.00007 0.00001 -0.00001 -0.00021 0.00000 -0.00001 -0.00015 0.00000 0.00015 -0.00015 -0.00006 0.00001 -0.00003 0.00002 0.00005 -0.00007 0.00002 -0.00001 -0.00011 0.00012 -0.00029 -0.00010 0.00039 -0.00001 -0.00005 0.00007 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00016 -0.00012 -0.00004 0.00000 -0.00001 0.00001 0.00011 -0.00004 -0.00007 -0.00003 -0.00024 0.00027 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00001 -0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -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 0.00002 0.00001 0.00001 -0.00000 -0.00002 -0.00000 -0.00001 0.00001 0.00029 -0.00025 -0.00035 -0.00040 -0.00005 -0.00052 -0.00070 -0.00010 0.00034 0.00013 0.00061 -0.00039 -0.00006 0.00001 0.00002 0.00000 0.00006 0.00003 0.00002 0.00008 0.00000 -0.00018 0.00002 0.00001 -0.00053 -0.00023 -0.00013 0.00036 0.00037 0.00027 0.00003 -0.00030 -0.00046 0.00020 0.00026 0.00005 0.00062 -0.00067 -0.00044 0.00030 0.00014 0.00008 0.00021 -0.00029 -0.00006 0.00018 -0.00011 0.00010 -0.00012 0.00002 -0.00003 0.00024 -0.00021 -0.00008 0.00001 0.00008 -0.00023 -0.00021 0.00043 0.00049 -0.00049 0.00001 0.00008 0.00001 -0.00034 -0.00006 0.00003 -0.00002 -0.00011 -0.00015 0.00005 -0.00000 0.00018 0.00013 0.00012 0.00007 -0.00011 -0.00005 -0.00009 -0.00005 -0.00005 -0.00001 0.00005 0.00005 0.00000 -0.00000 0.00007 0.00005 0.00001 -0.00001 -0.00011 -0.00002 -0.00017 -0.00008 0.00030 0.00004 0.00021 -0.00005 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00002 0.00001 -0.00000 0.00001 0.00000 -0.00049 -0.00019 -0.00023 0.00007 0.00051 0.00017 0.00022 -0.00012 0.00078 0.00014 -0.00037 -0.00037 -0.00007 -0.00045 -0.00069 -0.00024 0.00024 0.00003 0.00045 -0.00058 -0.00007 -0.00001 0.00000 -0.00002 -0.00004 0.00001 -0.00006 0.00010 -0.00001 -0.00039 0.00002 0.00001 -0.00067 -0.00023 0.00002 0.00021 0.00032 0.00028 -0.00000 -0.00027 -0.00041 0.00013 0.00029 0.00005 0.00051 -0.00055 -0.00073 0.00020 0.00053 0.00007 0.00016 -0.00023 -0.00008 0.00019 -0.00011 0.00009 -0.00011 0.00002 0.00013 0.00011 -0.00024 -0.00008 -0.00000 0.00009 -0.00012 -0.00025 0.00036 0.00046 -0.00074 0.00028 0.00008 0.00001 -0.00032 -0.00006 0.00003 -0.00001 -0.00013 -0.00018 0.00004 -0.00000 0.00020 0.00016 0.00012 0.00007 -0.00010 -0.00005 -0.00009 -0.00005 -0.00005 -0.00001 0.00005 0.00004 0.00000 -0.00000 0.00007 0.00005 0.00001 -0.00001 -0.00013 -0.00004 -0.00018 -0.00009 0.00029 0.00004 0.00020 -0.00005 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00002 0.00001 -0.00000 0.00001 0.00000 -0.00047 -0.00019 -0.00022 0.00007 0.00049 0.00017 0.00021 -0.00011 2.60383 2.59042 2.60758 2.59242 1.91071 2.61954 2.50135 2.67333 2.63374 2.64582 2.72099 2.58166 2.63059 2.04720 2.62815 2.04837 2.66417 2.04831 2.70119 2.03745 2.04856 2.56929 2.03852 2.03657 1.86350 1.87089 2.21719 2.19510 1.83172 1.83054 2.31211 2.14054 1.92190 2.27063 2.09066 1.96973 2.12822 2.18523 2.04003 1.91714 2.32602 2.03697 2.12108 2.12514 2.05835 2.10628 2.11855 2.11971 2.08181 2.08166 1.85815 2.19982 2.22522 2.12014 2.08486 2.07818 1.86147 2.21973 2.20198 1.92451 2.02172 2.33695 -3.14153 -0.00000 -0.00018 3.14157 -0.00009 3.14156 -3.14106 0.00059 0.00013 -3.14155 3.14111 -0.00057 0.00005 -3.14157 -0.00011 3.14157 0.00003 -3.14155 3.14157 -0.00000 3.14154 -0.00007 0.00002 3.14159 -3.14158 0.00000 -0.00001 3.14158 0.00029 -3.14122 -3.14140 0.00027 0.00017 -3.14156 -3.14150 -0.00005 -0.00002 3.14158 -3.14159 0.00001 0.00001 3.14159 -3.14158 0.00001 0.00001 -3.14158 -3.14159 0.00001 -0.00028 3.14149 3.14146 0.00004 0.00028 -3.14150 -3.14148 -0.00008 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000434 0.000079 0.001492 0.000323 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.653010e-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 2 3 3 4 4 5 6 7 8 8 9 9 10 10 11 11 12 13 13 14 7 14 4 6 15 5 6 5 8 9 7 11 10 16 12 17 12 22 13 18 19 14 20 21 1.3775 1.3707 1.3801 1.372 1.0111 1.3864 1.324 1.4148 1.3936 1.4001 1.4396 1.3665 1.3921 1.0833 1.3908 1.084 1.4098 1.0839 1.4294 1.0781 1.0841 1.3598 1.0787 1.0777 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 6 5 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 2 2 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 15 15 6 5 8 8 4 9 9 3 7 7 6 11 11 10 16 16 12 17 17 12 22 22 13 18 18 10 19 19 14 20 20 13 21 21 106.8094 107.2074 127.0345 125.7581 104.9316 104.8663 132.4743 122.6594 110.1401 130.0901 119.7698 112.8547 121.909 125.2363 116.9269 109.8324 133.2407 116.7059 121.5196 121.7745 117.9397 120.6703 121.39 121.4453 119.2855 119.2691 106.4568 126.0336 127.5096 121.4798 119.454 119.0662 106.6612 127.1955 126.1434 110.2403 115.8784 133.8813 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 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 15 15 4 4 15 15 6 6 5 5 2 2 8 8 2 2 5 5 3 3 4 4 2 2 3 3 1 1 6 6 4 4 16 16 5 5 17 17 8 8 22 22 7 7 18 18 11 11 20 1 1 1 1 2 2 2 2 2 2 2 2 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 4 4 6 6 6 6 5 5 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 5 8 3 7 3 7 4 9 2 7 3 9 3 9 10 16 10 16 12 17 12 17 1 11 1 11 13 18 13 18 12 22 12 22 10 19 10 19 9 19 9 19 14 20 14 20 1 21 1 -180.0009 -0.0007 0.0082 180.0021 -0.007 179.9988 -179.9621 0.0437 0.005 -179.9974 179.9609 -0.0415 -0.004 -180.0023 -0.0006 180.0019 0.0069 -179.9946 180.0018 0.0003 179.9941 -0.0065 0.0008 180.0002 -180.003 -0.0025 -0.0012 179.9994 0.024 -179.9762 -179.9786 0.0211 -0.0066 -180.0004 -180.0063 -0.0002 -0.0009 179.9998 -180.0003 0.0004 0.001 180.0001 -179.9995 -0.0004 0.0 -179.9991 -180.0007 0.0002 0.0114 180.0045 180.0051 -0.0018 -0.0122 -180.0046 -180.0054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0148328673 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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:10,12,13,8,9,11,14,4,5,7,6,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:22ONN2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s2;s3s4;s2s3;s1s6;s4;s5;s8;s7;s9s10;s11;s1s13;s2;s8;s9;s11;s12;s13;s14;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.811017 0.000000 3.615077 2.226789 0.000000 4.148694 1.368085 2.276361 0.000000 4.491040 2.196548 1.371221 1.404612 0.000000 2.393383 1.359211 1.308529 2.192446 2.124667 0.000000 1.354047 2.457141 2.425971 3.575312 3.523440 1.438346 0.000000 5.318603 2.524580 3.596840 1.389253 2.451184 3.565857 4.908788 0.000000 5.878069 3.521907 2.506534 2.422230 1.394596 3.495962 4.854291 2.848248 0.000000 6.501072 3.695493 4.121353 2.360271 2.768052 4.479733 5.902018 1.384454 2.430077 0.000000 2.223301 3.760718 3.079017 4.745951 4.389788 2.554899 1.358608 6.120244 5.580821 6.989882 0.000000 6.734802 4.078474 3.703019 2.741575 2.380165 4.453192 5.880334 2.432901 1.382994 1.403476 6.764269 0.000000 2.219633 4.624682 4.413036 5.796658 5.658970 3.647268 2.222463 7.117641 6.917469 8.122773 1.422422 8.037577 0.000000 1.350307 4.142007 4.603443 5.456312 5.652933 3.528982 2.177592 6.659778 7.010998 7.815759 2.221468 7.966145 1.354087 0.000000 2.611261 1.008913 3.190182 2.128614 3.180790 2.120641 2.768460 2.915629 4.460961 4.242445 4.126968 4.860177 4.711059 3.950019 0.000000 5.492939 2.888003 4.440975 2.165412 3.436002 4.142707 5.344238 1.081821 3.930069 2.156534 6.642247 3.418998 7.483021 6.840771 2.903370 0.000000 6.420729 4.355292 2.833135 3.409819 2.159667 4.038869 5.258393 3.930699 1.082455 3.415742 5.748231 2.153208 7.147612 7.435181 5.339284 5.012518 0.000000 3.262276 4.300767 3.022614 5.050981 4.393831 2.965471 2.177720 6.439151 5.398577 7.128003 1.077902 6.689220 2.248627 3.269057 4.851209 7.099681 5.362555 0.000000 7.790760 5.158916 4.619568 3.823365 3.365415 5.476323 6.888405 3.400123 2.134612 2.148994 7.698549 1.082045 9.010410 9.001904 5.939235 4.297422 2.476688 7.531576 0.000000 3.258368 5.694998 5.324104 6.842222 6.619981 4.671195 3.269441 8.176765 7.826749 9.150613 2.245930 8.998973 1.077692 2.174239 5.785523 8.559031 7.964979 2.733800 9.943104 0.000000 2.071636 4.836730 5.589090 6.194430 6.551922 4.436628 3.176532 7.297526 7.932156 8.530928 3.290409 8.806077 2.233234 1.077987 4.444901 7.338364 8.420221 4.321330 9.862292 2.730358 0.000000 7.434180 4.625465 5.202664 3.347919 3.849771 5.513496 6.920112 2.133366 3.398360 1.081981 8.043061 2.150060 9.142466 8.767214 5.041899 2.477916 4.295061 8.205587 2.457979 10.181817 9.428439 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:10,12,13,8,9,11,14,4,5,7,6,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:22ONN2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s2;s3s4;s2s3;s1s6;s4;s5;s8;s7;s9s10;s11;s1s13;s2;s8;s9;s11;s12;s13;s14;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.7959281 0.3717704 0.3281383 -19.20531 -14.36899 -14.30525 -10.25531 -10.23998 -10.22931 -10.21294 -10.19952 -10.18046 -10.17839 -10.17651 -10.17366 -10.17288 -10.17064 -1.13909 -1.03777 -0.89494 -0.85796 -0.81743 -0.79319 -0.75118 -0.73264 -0.64958 -0.63143 -0.62571 -0.59954 -0.57087 -0.55914 -0.53171 -0.50711 -0.48518 -0.47581 -0.45321 -0.45086 -0.44053 -0.43383 -0.41748 -0.40973 -0.39210 -0.37064 -0.36249 -0.35817 -0.32436 -0.29809 -0.29582 -0.27202 -0.23999 -0.21650 -0.05236 -0.00416 0.00539 0.00945 0.01774 0.02606 0.02920 0.03117 0.03934 0.04888 0.05068 0.05202 0.05520 0.06349 0.06726 0.08071 0.08125 0.08483 0.08882 0.09438 0.10744 0.10909 0.11212 0.12041 0.12968 0.13141 0.13466 0.13992 0.14694 0.14966 0.15425 0.15898 0.15994 0.16109 0.16925 0.18188 0.18205 0.18940 0.19028 0.19319 0.19761 0.20270 0.20444 0.20645 0.20897 0.21304 0.21832 0.22214 0.22569 0.23182 0.23389 0.23834 0.23895 0.24643 0.24969 0.25589 0.25817 0.26582 0.27861 0.27990 0.28234 0.29335 0.29792 0.30786 0.31157 0.32014 0.32513 0.33382 0.34166 0.35316 0.35982 0.37018 0.37931 0.38885 0.40336 0.40494 0.41830 0.43741 0.44923 0.46670 0.46987 0.49060 0.51194 0.53255 0.53553 0.53805 0.54255 0.54464 0.54900 0.55423 0.55670 0.56905 0.58345 0.59631 0.60405 0.61063 0.61441 0.62718 0.63127 0.63655 0.66718 0.67295 0.68013 0.70074 0.70223 0.70521 0.71349 0.71927 0.73179 0.74576 0.76115 0.76417 0.79262 0.79886 0.81251 0.81721 0.82414 0.82834 0.84952 0.85243 0.85658 0.86524 0.86555 0.87299 0.89683 0.90278 0.91442 0.93192 0.94184 0.94888 0.95789 0.96345 0.97496 0.98146 0.99256 1.00640 1.01863 1.02022 1.03671 1.06050 1.07935 1.08231 1.09212 1.10310 1.12906 1.13426 1.15184 1.15765 1.16927 1.18928 1.20972 1.22976 1.24140 1.28856 1.29291 1.29993 1.33044 1.35739 1.44027 1.47280 1.49584 1.51512 1.52032 1.52561 1.54688 1.56686 1.57032 1.57042 1.58514 1.60135 1.63907 1.64862 1.65166 1.65662 1.67221 1.68357 1.72078 1.72502 1.75094 1.76051 1.76626 1.76856 1.79104 1.81332 1.82337 1.85313 1.86721 1.87005 1.87260 1.90566 1.90635 1.91641 1.91813 1.94458 1.95996 1.97034 1.98387 1.99874 2.00093 2.01832 2.02670 2.05080 2.07048 2.08290 2.11023 2.17418 2.19725 2.24424 2.24476 2.27515 2.28447 2.30364 2.33329 2.37915 2.40324 2.41602 2.45461 2.47405 2.48232 2.50831 2.52729 2.57090 2.60201 2.60904 2.62045 2.66969 2.68500 2.69916 2.70594 2.72162 2.73422 2.73511 2.74917 2.75909 2.76177 2.77456 2.78297 2.78527 2.80616 2.81212 2.82317 2.83045 2.84539 2.85048 2.88360 2.92272 2.94995 2.95940 2.98496 2.99630 3.02594 3.05950 3.06897 3.08224 3.15462 3.15552 3.18514 3.19233 3.22262 3.30421 3.33232 3.36003 3.39276 3.45102 3.48127 3.50938 3.54186 3.55673 3.57274 3.62729 3.66433 3.70418 3.86478 3.89088 3.95818 3.95958 4.01227 4.04624 4.06542 4.09830 4.10622 4.20308 4.23940 4.38022 4.60293 4.83690 4.93931 4.96529 5.00000 5.34430 5.50639 5.85152 23.63713 23.74564 23.84216 23.94781 23.95143 24.01905 24.07712 24.12824 24.16353 24.21358 24.24246 35.61306 35.80189 49.92378 1-A. -2.4714 -4.1794 0.0014 4.8554 -61.3166 -72.1392 -86.5080 -0.6739 0.0130 -0.0045 12.0047 1.1821 -13.1867 -0.6739 0.0130 -0.0045 -65.3654 -26.4910 0.0054 -5.1925 -5.9036 0.0235 -7.7978 -4.3667 0.0020 0.0295 -3117.9202 -513.8531 -99.6994 31.6625 0.3263 5.1913 -0.0195 0.0629 -0.0156 -610.9401 -723.2629 -124.3672 -0.0379 0.0570 7.3918 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:10,12,13,8,9,11,14,4,5,7,6,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:22ONN2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s2;s3s4;s2s3;s1s6;s4;s5;s8;s7;s9s10;s11;s1s13;s2;s8;s9;s11;s12;s13;s14;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.789387 0.000000 3.650743 2.246473 0.000000 4.144252 1.380071 2.296652 0.000000 4.514475 2.215428 1.386436 1.414792 0.000000 2.401274 1.372041 1.324018 2.215268 2.149699 0.000000 1.377475 2.458296 2.454605 3.593282 3.554880 1.439649 0.000000 5.305660 2.538519 3.621745 1.393589 2.464081 3.592375 4.927610 0.000000 5.909259 3.545404 2.526386 2.434942 1.400094 3.526671 4.894730 2.862314 0.000000 6.504673 3.717988 4.151200 2.371433 2.783187 4.514471 5.933910 1.392083 2.443281 0.000000 2.245406 3.779204 3.140834 4.790905 4.457487 2.575882 1.366463 6.165948 5.665020 7.056192 0.000000 6.755501 4.103267 3.729814 2.754190 2.391475 4.488318 5.919876 2.444024 1.390757 1.409834 6.845582 0.000000 2.240006 4.632167 4.475688 5.829700 5.721437 3.668699 2.239911 7.146129 6.996852 8.173717 1.429436 8.109195 0.000000 1.370715 4.141865 4.661003 5.475684 5.702492 3.552794 2.206432 6.669531 7.071736 7.844841 2.237628 8.015826 1.359814 0.000000 2.557639 1.011142 3.209422 2.146614 3.203294 2.127514 2.753316 2.938414 4.489113 4.272716 4.118573 4.891294 4.685265 3.915274 0.000000 5.459189 2.893394 4.462285 2.166622 3.447992 4.161723 5.350243 1.083337 3.945640 2.167896 6.668789 3.433618 7.487507 6.825715 2.918393 0.000000 6.463140 4.378683 2.848763 3.423297 2.164143 4.067562 5.303211 3.946270 1.083956 3.430946 5.842789 2.163234 7.242189 7.509644 5.366367 5.029597 0.000000 3.284764 4.333217 3.095981 5.115610 4.481844 2.992166 2.182391 6.508920 5.509657 7.222186 1.078122 6.799713 2.254412 3.284232 4.857233 7.150127 5.486157 0.000000 7.816060 5.185763 4.647559 3.837979 3.378097 5.513477 6.931955 3.413065 2.142916 2.155877 7.787383 1.084056 9.090586 9.057740 5.972424 4.314900 2.488474 7.651943 0.000000 3.279587 5.704522 5.391239 6.879429 6.689157 4.694205 3.286680 8.209369 7.916524 9.208381 2.251953 9.080532 1.078727 2.177862 5.759915 8.565431 8.073291 2.738030 10.035277 0.000000 2.080820 4.821749 5.637826 6.195089 6.586862 4.452970 3.201749 7.283190 7.976594 8.535496 3.307548 8.834886 2.245479 1.077703 4.393842 7.296072 8.480967 4.338258 9.896770 2.744705 0.000000 7.433070 4.648652 5.234421 3.360469 3.866833 5.549496 6.951536 2.142184 3.413417 1.083913 8.108171 2.157951 9.189596 8.790409 5.073551 2.492872 4.312636 8.300209 2.466429 10.235500 9.424361 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:10,12,13,8,9,11,14,4,5,7,6,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:22ONN2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s2;s3s4;s2s3;s1s6;s4;s5;s8;s7;s9s10;s11;s1s13;s2;s8;s9;s11;s12;s13;s14;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.7569195 0.3670706 0.3239396 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= 1.49D-06 NBF= 356 NBsUse= 354 1.00D-06 EigRej= 7.22D-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 -9.72314967e-01 -1.64429612e+00 5.49985924e-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 0.006751641 -0.017590996 0.000006060 -0.002879563 -0.010794156 0.000018617 0.000425299 0.015178112 0.000019884 0.006305851 -0.004269167 0.000005118 0.008166768 0.004383810 -0.000017825 -0.016997308 -0.002407749 -0.000001388 0.011963776 0.007302648 -0.000017617 -0.000678824 -0.004549555 -0.000007292 0.000251600 0.005185472 -0.000003654 0.005088370 -0.002156160 0.000028709 -0.002154024 0.009217502 -0.000015884 0.004624002 0.001782872 0.000025372 -0.005388282 0.005408189 -0.000041504 -0.015383722 -0.004750345 0.000016625 -0.001938037 -0.001402665 -0.000020112 -0.000719124 -0.001116576 0.000005172 -0.000394247 0.001163139 -0.000004745 0.000100900 -0.000046451 0.000019608 0.001356891 0.000644375 -0.000017079 -0.000654469 0.000180556 0.000014668 0.000861527 -0.000601835 0.000007759 0.001290976 -0.000761018 -0.000020492 0.017590996 0.005324134 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -608.896288447096 -608.896317884840 -0.000029437744 -608.896315571723 0.000002313117 -608.896319570854 -0.000003999131 -608.896319595086 -0.000000024232 -608.896319601661 -0.000000006576 -608.896319602084 -0.000000000423 -608.896319602130 -0.000000000046 -608.896319602128 0.000000000002 -608.896319602133 -0.000000000004 -608.896319602 10 6.063309417230e+02 -3.006229297322e+03 9.968576447417e+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) PT3484S Tue Mar 15 11:22:35 2022 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 -0.077602 -0.305922 -0.224365 0.484675 0.641927 0.349114 0.068378 -0.738587 -0.697165 -0.259620 -0.364745 -0.208472 -0.266088 0.044028 0.393763 0.156247 0.152986 0.171208 0.162022 0.174238 0.179780 0.164200 -0.00000 -19.20426 -14.37024 -14.30942 -10.25975 -10.24434 -10.23288 -10.21681 -10.20382 -10.18516 -10.18099 -10.18041 -10.17680 -10.17588 -10.17368 -1.12577 -1.02907 -0.88972 -0.85533 -0.81588 -0.79002 -0.75021 -0.73049 -0.64951 -0.62923 -0.62149 -0.59694 -0.57062 -0.55704 -0.52961 -0.50615 -0.47862 -0.47481 -0.44999 -0.44743 -0.44061 -0.43353 -0.41900 -0.40929 -0.39382 -0.37133 -0.36299 -0.35678 -0.32250 -0.29836 -0.29640 -0.27237 -0.24006 -0.21729 -0.05676 -0.00693 0.00527 0.00608 0.01762 0.02616 0.02641 0.03097 0.03912 0.04870 0.05057 0.05138 0.05464 0.06347 0.06686 0.08006 0.08009 0.08437 0.08867 0.09244 0.10713 0.10727 0.11121 0.11865 0.12759 0.13030 0.13337 0.13558 0.14443 0.14845 0.15256 0.15702 0.15833 0.15887 0.16806 0.18001 0.18028 0.18769 0.18901 0.19249 0.19621 0.20110 0.20363 0.20453 0.20811 0.21195 0.21663 0.21866 0.22400 0.22984 0.23333 0.23547 0.23614 0.24448 0.24814 0.25425 0.25662 0.26519 0.27451 0.27587 0.28051 0.28982 0.29548 0.30359 0.31207 0.31825 0.32122 0.33082 0.33908 0.35054 0.35659 0.36793 0.37477 0.38523 0.39569 0.40037 0.41071 0.42953 0.44200 0.46098 0.46999 0.48681 0.50610 0.52875 0.53048 0.53738 0.53920 0.54285 0.54417 0.55134 0.55367 0.56942 0.58280 0.59524 0.59674 0.60979 0.61169 0.62583 0.62605 0.63479 0.66375 0.67178 0.67981 0.69820 0.69944 0.70298 0.71278 0.71495 0.72838 0.74069 0.75606 0.76139 0.78757 0.79508 0.80908 0.81429 0.82192 0.82674 0.84627 0.84953 0.85263 0.86058 0.86384 0.87054 0.89331 0.89913 0.91284 0.92727 0.94095 0.94678 0.96025 0.96200 0.97266 0.97885 0.99156 1.00335 1.01526 1.01702 1.03262 1.05670 1.07538 1.07938 1.08983 1.09843 1.12523 1.13162 1.14758 1.15659 1.16484 1.18472 1.20551 1.22873 1.23677 1.28874 1.28989 1.30506 1.32715 1.35725 1.44174 1.46852 1.48727 1.50957 1.51392 1.52287 1.54198 1.56135 1.56171 1.56565 1.57952 1.59659 1.62998 1.64254 1.64377 1.64866 1.66617 1.67499 1.71150 1.71764 1.74874 1.75037 1.75456 1.76064 1.78383 1.80675 1.81564 1.84483 1.85778 1.86873 1.87050 1.89836 1.89841 1.90959 1.91087 1.93775 1.95447 1.96185 1.97542 1.98830 1.99815 2.01730 2.02206 2.04710 2.06322 2.07370 2.10540 2.16288 2.18994 2.22944 2.23644 2.26598 2.27028 2.29646 2.32405 2.37019 2.39359 2.40926 2.44591 2.46205 2.47131 2.49714 2.51506 2.55489 2.58827 2.59054 2.60831 2.66511 2.68020 2.69328 2.69677 2.71382 2.72949 2.72983 2.74066 2.74734 2.75505 2.76931 2.78005 2.78022 2.79016 2.80275 2.81691 2.81901 2.83755 2.84372 2.87675 2.91566 2.94124 2.94586 2.96591 2.97757 3.00186 3.02718 3.04264 3.07442 3.13399 3.13432 3.16251 3.16378 3.20440 3.28419 3.31120 3.34539 3.37016 3.43676 3.46692 3.49408 3.52247 3.54067 3.54568 3.60650 3.64247 3.68229 3.84447 3.88553 3.94648 3.95048 4.00796 4.03832 4.04886 4.08896 4.09701 4.19658 4.21950 4.36362 4.58550 4.82301 4.91480 4.96582 4.98292 5.31678 5.48606 5.80472 23.62448 23.72434 23.82243 23.92181 23.92811 23.99516 24.04645 24.10273 24.13748 24.18456 24.21358 35.59581 35.77266 49.91205 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 -0.092044 -0.311911 -0.229770 0.483749 0.644395 0.329519 0.050950 -0.739183 -0.688209 -0.251723 -0.340129 -0.218950 -0.252597 0.038988 0.394898 0.158629 0.155869 0.174663 0.164458 0.177580 0.184128 0.166692 -0.00000 -1.03231413e+00 -1.61494697e+00 -5.32406046e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6239 -4.1048 -0.0001 4.8718 -59.8115 -72.3876 -86.8511 -0.8360 0.0012 -0.0027 13.2053 0.6291 -13.8344 -0.8360 0.0012 -0.0027 -68.4823 -26.9180 0.0012 -5.9647 -5.5447 -0.0045 -7.8363 -4.2291 -0.0009 0.0102 -3124.7482 -521.8010 -100.4199 31.5849 -0.0183 5.8165 -0.0129 -0.0674 -0.0082 -614.0305 -733.6948 -126.0029 -0.0221 -0.0144 7.2285 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -608.8963196 3.294E-9 1.697E-4 9.8134847,0.4720401,-10.2855248,-0.6530923,0.0008757,-0.0019856 C01 [X(C11H8N2O1)] -1.0377567 -1.611455 -0.0000532 -0.000075566 -0.000406478 0.000008644 0.000058267 0.000173518 0.000014888 -0.000093818 -0.000512764 -0.000010916 -0.000429562 0.000129637 -0.000006974 -0.000114383 0.000049506 0.000004039 0.000605745 -0.000024523 0.000004306 -0.000379450 0.000645495 0.000007113 0.000117181 -0.000023836 0.000001939 -0.000013439 0.000039502 0.000001789 -0.000050704 -0.000009307 0.000000152 0.000193795 -0.000245959 -0.000016300 0.000025799 0.000009347 -0.000001417 -0.000067284 -0.000187664 0.000022148 0.000098211 0.000314301 -0.000020595 0.000041806 0.000012850 -0.000008455 0.000038557 0.000002617 -0.000000512 0.000019320 -0.000000834 0.000000156 -0.000027052 0.000033210 -0.000001643 -0.000007007 0.000010223 0.000000154 0.000014330 0.000039280 0.000002814 0.000043388 -0.000041085 -0.000001684 0.000001867 -0.000007036 0.000000353 176.13049999999993 AuxInfo=1/0/N:10,12,13,8,9,11,14,4,5,7,6,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:22ONN2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s2;s3s4;s2s3;s1s6;s4;s5;s8;s7;s9s10;s11;s1s13;s2;s8;s9;s11;s12;s13;s14;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-GALAPAGAR PAULAPLA Optimization fuberidazole CONF1 water 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:10,12,13,8,9,11,14,4,5,7,6,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:22ONN2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s2;s3s4;s2s3;s1s6;s4;s5;s8;s7;s9s10;s11;s1s13;s2;s8;s9;s11;s12;s13;s14;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; Optimization fuberidazole CONF1 water 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/water/CONF1/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 2 3 3 4 4 5 6 7 8 8 9 9 10 10 11 11 12 13 13 14 7 14 4 6 15 5 6 5 8 9 7 11 10 16 12 17 12 22 13 18 19 14 20 21 1.3775 1.3707 1.3801 1.372 1.0111 1.3864 1.324 1.4148 1.3936 1.4001 1.4396 1.3665 1.3921 1.0833 1.3908 1.084 1.4098 1.0839 1.4294 1.0781 1.0841 1.3598 1.0787 1.0777 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4 6 5 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 2 2 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 15 15 6 5 8 8 4 9 9 3 7 7 6 11 11 10 16 16 12 17 17 12 22 22 13 18 18 10 19 19 14 20 20 13 21 21 106.8094 107.2074 127.0345 125.7581 104.9316 104.8663 132.4743 122.6594 110.1401 130.0901 119.7698 112.8547 121.909 125.2363 116.9269 109.8324 133.2407 116.7059 121.5196 121.7745 117.9397 120.6703 121.39 121.4453 119.2855 119.2691 106.4568 126.0336 127.5096 121.4798 119.454 119.0662 106.6612 127.1955 126.1434 110.2403 115.8784 133.8813 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 15 15 4 4 15 15 6 6 5 5 2 2 8 8 2 2 5 5 3 3 4 4 2 2 3 3 1 1 6 6 4 4 16 16 5 5 17 17 8 8 22 22 7 7 18 18 11 11 20 20 1 1 1 1 2 2 2 2 2 2 2 2 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 4 4 6 6 6 6 5 5 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 5 8 3 7 3 7 4 9 2 7 3 9 3 9 10 16 10 16 12 17 12 17 1 11 1 11 13 18 13 18 12 22 12 22 10 19 10 19 9 19 9 19 14 20 14 20 1 21 1 21 179.9991 -0.0007 0.0082 -179.9979 -0.007 179.9988 -179.9621 0.0437 0.005 -179.9974 179.9609 -0.0415 -0.004 179.9977 -0.0006 -179.9981 0.0069 -179.9946 -179.9982 0.0003 179.9941 -0.0065 0.0008 -179.9998 179.997 -0.0025 -0.0012 179.9994 0.024 -179.9762 -179.9786 0.0211 -0.0066 179.9996 179.9937 -0.0002 -0.0009 179.9998 179.9997 0.0004 0.001 -179.9999 -179.9995 -0.0004 0.0 -179.9991 179.9993 0.0002 0.0114 -179.9955 -179.9949 -0.0018 -0.0122 179.9954 179.9946 0.0022 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00373 0.00443 0.01157 0.01290 0.01360 0.01511 0.01645 0.01714 0.01897 0.02068 0.02180 0.02360 0.02366 0.02816 0.03087 0.03685 0.04375 0.04584 0.05364 0.08983 0.09952 0.10364 0.10587 0.10629 0.10638 0.11827 0.12125 0.15055 0.16228 0.18234 0.19248 0.19343 0.20820 0.22911 0.24379 0.25104 0.26691 0.29390 0.32457 0.33344 0.34603 0.35537 0.35762 0.35860 0.35943 0.37154 0.37501 0.37642 0.38864 0.40092 0.40827 0.42230 0.42781 0.43645 0.45470 0.46133 0.46551 0.49513 0.53003 0.54130 Angle between quadratic step and forces= 38.30 degrees. 1 2 0.00042639 0.00000031 0.00000014 0.00000004 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 2.60305 2.59028 2.60796 2.59278 1.91078 2.61998 2.50203 2.67357 2.63350 2.64579 2.72054 2.58224 2.63066 2.04721 2.62815 2.04838 2.66420 2.04830 2.70124 2.03735 2.04857 2.56968 2.03850 2.03656 1.86418 1.87112 2.21717 2.19489 1.83140 1.83026 2.31211 2.14081 1.92231 2.27050 2.09038 1.96969 2.12771 2.18579 2.04076 1.91694 2.32549 2.03690 2.12092 2.12537 2.05844 2.10609 2.11865 2.11962 2.08193 2.08164 1.85802 2.19970 2.22546 2.12022 2.08487 2.07810 1.86159 2.21998 2.20162 1.92406 2.02246 2.33667 3.14158 -0.00001 0.00014 -3.14156 -0.00012 3.14157 -3.14093 0.00076 0.00009 -3.14155 3.14091 -0.00072 -0.00007 3.14155 -0.00001 -3.14156 0.00012 -3.14150 -3.14156 0.00000 3.14149 -0.00011 0.00001 -3.14159 3.14154 -0.00004 -0.00002 3.14158 0.00042 -3.14118 -3.14122 0.00037 -0.00011 3.14159 3.14148 -0.00000 -0.00002 3.14159 3.14159 0.00001 0.00002 -3.14159 -3.14158 -0.00001 0.00000 -3.14158 3.14158 0.00000 0.00020 -3.14151 -3.14150 -0.00003 -0.00021 3.14151 3.14150 0.00004 0.00023 -0.00006 -0.00021 -0.00020 -0.00003 -0.00025 -0.00043 -0.00010 0.00013 0.00003 0.00020 -0.00026 -0.00004 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00003 -0.00000 -0.00014 0.00001 0.00000 -0.00017 -0.00006 0.00000 0.00006 0.00010 0.00003 0.00003 -0.00006 -0.00012 0.00005 0.00007 0.00005 0.00013 -0.00017 -0.00013 0.00006 0.00008 0.00001 0.00003 -0.00004 -0.00002 0.00003 -0.00001 0.00002 -0.00002 0.00000 0.00002 0.00002 -0.00004 -0.00002 0.00000 0.00001 -0.00002 -0.00004 0.00006 0.00011 -0.00011 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 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 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00108 -0.00011 -0.00049 -0.00044 -0.00006 -0.00055 -0.00092 -0.00013 0.00037 0.00009 0.00066 -0.00079 -0.00015 0.00000 -0.00003 -0.00001 0.00005 0.00003 0.00026 0.00009 -0.00001 -0.00043 0.00000 0.00004 -0.00058 -0.00023 -0.00020 0.00043 0.00037 0.00025 0.00008 -0.00032 -0.00048 0.00019 0.00028 0.00009 0.00068 -0.00077 -0.00084 0.00009 0.00075 0.00007 0.00028 -0.00035 -0.00006 0.00019 -0.00013 0.00013 -0.00017 0.00003 0.00017 0.00030 -0.00047 -0.00010 0.00000 0.00010 -0.00018 -0.00051 0.00068 0.00049 -0.00062 0.00013 0.00002 0.00001 -0.00014 -0.00004 0.00012 0.00002 -0.00066 -0.00077 -0.00009 -0.00005 0.00069 0.00073 0.00007 0.00004 0.00001 -0.00003 -0.00012 -0.00009 -0.00003 -0.00000 0.00010 0.00011 -0.00001 -0.00000 0.00005 0.00004 0.00002 0.00001 -0.00043 -0.00042 -0.00038 -0.00037 0.00012 0.00001 0.00011 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00000 -0.00001 0.00001 -0.00000 -0.00002 0.00001 -0.00000 -0.00020 -0.00008 -0.00009 0.00003 0.00021 0.00008 0.00009 -0.00004 0.00108 -0.00011 -0.00049 -0.00044 -0.00006 -0.00055 -0.00092 -0.00013 0.00037 0.00009 0.00066 -0.00079 -0.00015 0.00000 -0.00003 -0.00001 0.00005 0.00003 0.00026 0.00009 -0.00001 -0.00043 0.00000 0.00004 -0.00058 -0.00023 -0.00020 0.00043 0.00037 0.00025 0.00008 -0.00032 -0.00048 0.00019 0.00028 0.00009 0.00068 -0.00077 -0.00084 0.00009 0.00075 0.00007 0.00028 -0.00035 -0.00006 0.00019 -0.00013 0.00013 -0.00017 0.00003 0.00017 0.00030 -0.00047 -0.00010 0.00000 0.00010 -0.00018 -0.00051 0.00068 0.00049 -0.00062 0.00013 0.00002 0.00001 -0.00014 -0.00004 0.00012 0.00002 -0.00066 -0.00077 -0.00009 -0.00005 0.00069 0.00073 0.00007 0.00004 0.00001 -0.00003 -0.00012 -0.00009 -0.00003 -0.00000 0.00010 0.00011 -0.00001 -0.00000 0.00005 0.00004 0.00002 0.00001 -0.00043 -0.00042 -0.00038 -0.00037 0.00012 0.00001 0.00011 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00000 -0.00001 0.00001 -0.00000 -0.00002 0.00001 -0.00000 -0.00020 -0.00008 -0.00009 0.00003 0.00021 0.00008 0.00009 -0.00004 2.60413 2.59017 2.60747 2.59234 1.91072 2.61943 2.50111 2.67344 2.63387 2.64588 2.72120 2.58145 2.63050 2.04721 2.62812 2.04837 2.66425 2.04833 2.70150 2.03744 2.04856 2.56924 2.03850 2.03660 1.86360 1.87089 2.21697 2.19532 1.83177 1.83051 2.31219 2.14049 1.92183 2.27069 2.09066 1.96977 2.12839 2.18502 2.03992 1.91703 2.32624 2.03697 2.12120 2.12501 2.05837 2.10629 2.11853 2.11976 2.08176 2.08167 1.85819 2.20000 2.22499 2.12012 2.08487 2.07819 1.86141 2.21947 2.20230 1.92455 2.02184 2.33680 -3.14159 -0.00000 0.00000 -3.14159 0.00000 3.14159 3.14159 -0.00000 -0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 0.00000 -3.14159 -0.00000 3.14159 -3.14159 0.00000 -3.14159 0.00000 -0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -0.00001 3.14159 3.14159 -0.00001 0.00000 3.14159 3.14159 -0.00000 0.00000 -3.14159 -3.14159 0.00000 -0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 -0.00000 -0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 -0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000434 0.000079 0.001814 0.000426 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.205497e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 370 A 356 A 356 568 370 48 48 794.1543512462 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 -0.0148789459 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.789387 0.000000 3.650743 2.246473 0.000000 4.144252 1.380071 2.296652 0.000000 4.514475 2.215428 1.386436 1.414792 0.000000 2.401274 1.372041 1.324018 2.215268 2.149699 0.000000 1.377475 2.458296 2.454605 3.593282 3.554880 1.439649 0.000000 5.305660 2.538519 3.621745 1.393589 2.464081 3.592375 4.927610 0.000000 5.909259 3.545404 2.526386 2.434942 1.400094 3.526671 4.894730 2.862314 0.000000 6.504673 3.717988 4.151200 2.371433 2.783187 4.514471 5.933910 1.392083 2.443281 0.000000 2.245406 3.779204 3.140834 4.790905 4.457487 2.575882 1.366463 6.165948 5.665020 7.056192 0.000000 6.755501 4.103267 3.729814 2.754190 2.391475 4.488318 5.919876 2.444024 1.390757 1.409834 6.845582 0.000000 2.240006 4.632167 4.475688 5.829700 5.721437 3.668699 2.239911 7.146129 6.996852 8.173717 1.429436 8.109195 0.000000 1.370715 4.141865 4.661003 5.475684 5.702492 3.552794 2.206432 6.669531 7.071736 7.844841 2.237628 8.015826 1.359814 0.000000 2.557639 1.011142 3.209422 2.146614 3.203294 2.127514 2.753316 2.938414 4.489113 4.272716 4.118573 4.891294 4.685265 3.915274 0.000000 5.459189 2.893394 4.462285 2.166622 3.447992 4.161723 5.350243 1.083337 3.945640 2.167896 6.668789 3.433618 7.487507 6.825715 2.918393 0.000000 6.463140 4.378683 2.848763 3.423297 2.164143 4.067562 5.303211 3.946270 1.083956 3.430946 5.842789 2.163234 7.242189 7.509644 5.366367 5.029597 0.000000 3.284764 4.333217 3.095981 5.115610 4.481844 2.992166 2.182391 6.508920 5.509657 7.222186 1.078122 6.799713 2.254412 3.284232 4.857233 7.150127 5.486157 0.000000 7.816060 5.185763 4.647559 3.837979 3.378097 5.513477 6.931955 3.413065 2.142916 2.155877 7.787383 1.084056 9.090586 9.057740 5.972424 4.314900 2.488474 7.651943 0.000000 3.279587 5.704522 5.391239 6.879429 6.689157 4.694205 3.286680 8.209369 7.916524 9.208381 2.251953 9.080532 1.078727 2.177862 5.759915 8.565431 8.073291 2.738030 10.035277 0.000000 2.080820 4.821749 5.637826 6.195089 6.586862 4.452970 3.201749 7.283190 7.976594 8.535496 3.307548 8.834886 2.245479 1.077703 4.393842 7.296072 8.480967 4.338258 9.896770 2.744705 0.000000 7.433070 4.648652 5.234421 3.360469 3.866833 5.549496 6.951536 2.142184 3.413417 1.083913 8.108171 2.157951 9.189596 8.790409 5.073551 2.492872 4.312636 8.300209 2.466429 10.235500 9.424361 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:10,12,13,8,9,11,14,4,5,7,6,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:22ONN2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s2;s3s4;s2s3;s1s6;s4;s5;s8;s7;s9s10;s11;s1s13;s2;s8;s9;s11;s12;s13;s14;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.7569195 0.3670706 0.3239396 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= 1.49D-06 NBF= 356 NBsUse= 354 1.00D-06 EigRej= 7.22D-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 -608.896319602141 -608.896319602 1 6.063309419743e+02 -3.006229295459e+03 9.968576426272e+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= 78.3553, EpsInf= 1.7778) 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= 4.16D+02 1.73D+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= 4.63D+01 9.08D-01. 66 vectors produced by pass 2 Test12= 2.13D-14 1.45D-09 XBig12= 3.43D-01 8.50D-02. 66 vectors produced by pass 3 Test12= 2.13D-14 1.45D-09 XBig12= 1.43D-03 4.80D-03. 66 vectors produced by pass 4 Test12= 2.13D-14 1.45D-09 XBig12= 3.23D-06 1.60D-04. 65 vectors produced by pass 5 Test12= 2.13D-14 1.45D-09 XBig12= 5.64D-09 6.53D-06. 30 vectors produced by pass 6 Test12= 2.13D-14 1.45D-09 XBig12= 8.13D-12 2.90D-07. 3 vectors produced by pass 7 Test12= 2.13D-14 1.45D-09 XBig12= 9.14D-15 8.44D-09. InvSVY: IOpt=1 It= 1 EMax= 8.41D-15 Solved reduced A of dimension 428 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 238.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 382.784 -1.662 217.610 0.010 0.002 113.633 378.135 -0.105 251.272 0.010 0.002 119.996 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT7110.800S Tue Mar 15 11:39:08 2022 -19.20426 -14.37024 -14.30942 -10.25976 -10.24434 -10.23288 -10.21681 -10.20382 -10.18516 -10.18099 -10.18041 -10.17680 -10.17588 -10.17368 -1.12577 -1.02907 -0.88972 -0.85533 -0.81588 -0.79002 -0.75021 -0.73049 -0.64951 -0.62923 -0.62149 -0.59694 -0.57062 -0.55704 -0.52961 -0.50615 -0.47862 -0.47481 -0.44999 -0.44743 -0.44061 -0.43353 -0.41900 -0.40929 -0.39382 -0.37133 -0.36299 -0.35678 -0.32250 -0.29836 -0.29640 -0.27237 -0.24006 -0.21729 -0.05676 -0.00693 0.00527 0.00608 0.01762 0.02616 0.02641 0.03097 0.03912 0.04870 0.05057 0.05138 0.05464 0.06347 0.06686 0.08006 0.08009 0.08437 0.08867 0.09244 0.10713 0.10727 0.11121 0.11865 0.12759 0.13030 0.13337 0.13558 0.14443 0.14845 0.15256 0.15702 0.15833 0.15887 0.16806 0.18001 0.18028 0.18769 0.18901 0.19249 0.19621 0.20110 0.20363 0.20453 0.20811 0.21195 0.21663 0.21866 0.22400 0.22984 0.23333 0.23547 0.23614 0.24448 0.24814 0.25425 0.25662 0.26519 0.27451 0.27587 0.28051 0.28982 0.29548 0.30359 0.31207 0.31825 0.32122 0.33082 0.33908 0.35054 0.35659 0.36793 0.37477 0.38523 0.39569 0.40037 0.41071 0.42953 0.44200 0.46098 0.46999 0.48681 0.50610 0.52875 0.53048 0.53738 0.53920 0.54285 0.54417 0.55134 0.55367 0.56942 0.58280 0.59524 0.59674 0.60979 0.61169 0.62583 0.62605 0.63479 0.66375 0.67178 0.67981 0.69820 0.69944 0.70298 0.71278 0.71495 0.72838 0.74069 0.75606 0.76139 0.78757 0.79508 0.80908 0.81429 0.82192 0.82674 0.84627 0.84953 0.85263 0.86058 0.86384 0.87054 0.89331 0.89913 0.91284 0.92727 0.94095 0.94678 0.96025 0.96200 0.97266 0.97885 0.99156 1.00335 1.01526 1.01702 1.03262 1.05670 1.07538 1.07938 1.08983 1.09843 1.12523 1.13162 1.14758 1.15659 1.16484 1.18472 1.20551 1.22873 1.23677 1.28874 1.28989 1.30506 1.32715 1.35725 1.44174 1.46852 1.48727 1.50957 1.51392 1.52287 1.54198 1.56135 1.56171 1.56565 1.57952 1.59659 1.62998 1.64254 1.64377 1.64866 1.66617 1.67499 1.71150 1.71764 1.74874 1.75037 1.75456 1.76064 1.78383 1.80675 1.81564 1.84483 1.85778 1.86873 1.87050 1.89836 1.89841 1.90959 1.91087 1.93775 1.95447 1.96185 1.97542 1.98830 1.99815 2.01730 2.02206 2.04710 2.06322 2.07370 2.10540 2.16288 2.18994 2.22944 2.23644 2.26598 2.27028 2.29646 2.32405 2.37019 2.39359 2.40926 2.44591 2.46205 2.47131 2.49714 2.51506 2.55489 2.58827 2.59054 2.60831 2.66511 2.68020 2.69328 2.69677 2.71382 2.72949 2.72983 2.74066 2.74734 2.75505 2.76931 2.78005 2.78022 2.79016 2.80275 2.81691 2.81901 2.83755 2.84372 2.87675 2.91566 2.94124 2.94586 2.96591 2.97757 3.00186 3.02718 3.04264 3.07442 3.13399 3.13432 3.16251 3.16378 3.20440 3.28419 3.31120 3.34539 3.37016 3.43676 3.46692 3.49408 3.52247 3.54067 3.54568 3.60650 3.64247 3.68229 3.84447 3.88553 3.94648 3.95048 4.00796 4.03832 4.04886 4.08896 4.09701 4.19658 4.21950 4.36362 4.58550 4.82301 4.91480 4.96582 4.98292 5.31678 5.48606 5.80472 23.62448 23.72434 23.82243 23.92181 23.92811 23.99516 24.04645 24.10273 24.13748 24.18456 24.21358 35.59581 35.77266 49.91205 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 -0.092044 -0.311911 -0.229770 0.483749 0.644395 0.329519 0.050949 -0.739183 -0.688209 -0.251723 -0.340129 -0.218950 -0.252597 0.038988 0.394898 0.158629 0.155869 0.174663 0.164458 0.177580 0.184128 0.166692 -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 -0.092044 0.082986 -0.229770 0.483749 0.644395 0.329519 0.050949 -0.580555 -0.532340 -0.085031 -0.165466 -0.054492 -0.075016 0.223116 -0.00000 -1.03231414e+00 -1.61494698e+00 -5.32423406e-05 3.82783576e+02 -1.66240170e+00 2.17609584e+02 9.86534765e-03 1.59562374e-03 1.13633258e+02 -4.5032 -0.0002 0.0005 0.0007 6.0331 17.8625 54.1490 70.8270 108.3635 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 54.1131 70.8242 108.3627 199.9990 253.9873 325.5900 343.1060 349.3723 445.9419 499.0440 545.7151 586.2297 590.7397 600.0976 631.7474 649.4422 732.5841 751.8348 756.8798 766.3425 808.9471 843.2150 858.6223 895.4198 902.5677 906.7612 908.6755 949.9855 973.4873 986.2429 1017.7907 1024.6860 1065.7248 1113.2847 1130.1793 1163.2946 1165.8958 1223.6139 1245.3024 1253.0534 1291.3018 1324.9738 1374.4863 1395.6428 1422.1247 1466.9446 1496.2296 1510.3881 1548.9383 1617.1776 1646.3187 1660.4276 3170.4364 3181.3053 3190.3829 3197.8122 3246.0049 3260.5229 3280.4436 3617.2702 4.4268 5.5792 5.0853 5.6933 5.0793 7.1704 5.2692 6.1913 3.0484 1.1941 5.3766 3.4674 7.5622 2.9355 6.5861 4.9127 3.6297 1.6848 1.2732 3.2393 5.1349 1.3942 1.4363 6.1820 1.3691 6.0034 4.9852 1.3721 4.7789 1.2701 1.5538 1.9076 4.0911 2.2982 1.4712 2.0161 1.1380 1.9358 3.4778 1.6208 3.4401 2.3284 4.0917 3.0822 2.9694 2.7882 5.1474 3.1683 4.4625 6.3017 7.7443 7.0685 1.0869 1.0898 1.0950 1.0971 1.0931 1.0997 1.1061 1.0823 0.0076 0.0165 0.0352 0.1342 0.1931 0.4479 0.3655 0.4453 0.3572 0.1752 0.9434 0.7021 1.5549 0.6228 1.5487 1.2208 1.1477 0.5611 0.4297 1.1208 1.9798 0.5841 0.6239 2.9204 0.6571 2.9083 2.4252 0.7296 2.6683 0.7279 0.9483 1.1801 2.7376 1.6782 1.1072 1.6075 0.9114 1.7076 3.1776 1.4994 3.3797 2.4083 4.5544 3.5372 3.5383 3.5351 6.7895 4.2584 6.3080 9.7101 12.3670 11.4819 6.4371 6.4986 6.5665 6.6103 6.7857 6.8878 7.0129 8.3438 7.2688 2.8036 3.0357 0.0517 8.9198 1.4354 1.0855 0.1740 13.0255 183.3951 21.3594 9.4658 6.6445 11.7526 1.8520 0.4525 18.6956 96.0892 160.7840 35.1983 3.4112 13.2092 0.1282 12.4220 0.5123 50.4258 1.2776 4.2074 24.3280 0.0003 77.0776 16.0778 40.7284 9.2345 5.4574 5.5029 1.8997 40.2741 23.0061 2.0025 136.4542 10.8180 129.1321 19.3310 119.5823 56.2163 10.8764 10.2731 143.5901 24.2335 18.8514 65.4492 1.8354 8.0693 23.7240 16.3831 4.5714 3.1354 5.2628 236.3563 -0.00 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -608.8963196 1.678E-9 1.697E-4 0.1676682 0.1776677 -608.7186519 -608.7177077 -608.765076 9.8134886,0.4720383,-10.2855269,-0.6530923,0.0008758,-0.0019856 C01 [X(C11H8N2O1)] -1.0377567 -1.611455 -0.0000532 -0.2712742 0.4187911 -0.0001291 0.3703043 -1.0397456 0.0002202 0.0000495 0.0001848 -0.1664046 -0.7736025 0.0311597 -0.0000807 -0.0620577 -1.0237193 -0.0002513 -0.0001302 -0.0006023 -0.3179712 -1.1588111 -0.2074267 -0.0001036 -0.2560549 -0.8210207 -0.0000914 -0.0001151 -0.0000567 -0.4274845 0.2630773 0.1726137 0.000125 0.6010937 -0.0609283 0.0000526 0.0000296 0.0001955 0.0975944 0.4605177 -0.0633636 0.000009 -0.4774727 0.0122117 -0.0000439 -0.000008 -0.0000123 0.0457901 1.3841059 -0.0302183 0.0000776 -0.0391807 1.3024564 0.0003008 0.0001939 0.0002911 0.2554148 -0.3162245 -0.0266664 -0.0000003 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0.1490397 -0.0488113 0.0000011 -0.0557237 0.045317 0.0000395 -0.0000631 0.0000534 0.2310407 -0.1067245 -0.0996399 -0.0000198 -0.1026038 0.0590659 -0.0000195 -0.0000235 -0.0000133 0.2058033 -0.0151019 0.0519437 -0.0000345 0.0345191 0.145718 0.0000259 -0.0000216 0.0000143 0.2332802 0.1023962 -0.0040879 -0.0000094 -0.019781 0.0806334 0.0000447 -0.0001136 0.000015 0.2521519 -0.0815878 0.1083774 0.000005 0.1053618 0.0477021 -0.0000152 0.0000119 -0.0000097 0.2045947 382.7704789|-2.2196207|217.6226809|0.0098707|0.0015623|113.6332579 -0.000075568 -0.000406500 0.000008644 0.000058277 0.000173499 0.000014888 -0.000093805 -0.000512744 -0.000010916 -0.000429551 0.000129650 -0.000006974 -0.000114394 0.000049497 0.000004039 0.000605752 -0.000024522 0.000004307 -0.000379454 0.000645495 0.000007113 0.000117180 -0.000023821 0.000001939 -0.000013439 0.000039488 0.000001789 -0.000050703 -0.000009299 0.000000152 0.000193779 -0.000245945 -0.000016300 0.000025803 0.000009339 -0.000001417 -0.000067289 -0.000187675 0.000022148 0.000098199 0.000314311 -0.000020595 0.000041801 0.000012850 -0.000008455 0.000038558 0.000002615 -0.000000512 0.000019320 -0.000000832 0.000000156 -0.000027050 0.000033209 -0.000001643 -0.000007009 0.000010223 0.000000154 0.000014333 0.000039279 0.000002814 0.000043393 -0.000041081 -0.000001684 0.000001867 -0.000007036 0.000000353 176.13049999999993 AuxInfo=1/0/N:10,12,13,8,9,11,14,4,5,7,6,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:22ONN2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s2;s3s4;s2s3;s1s6;s4;s5;s8;s7;s9s10;s11;s1s13;s2;s8;s9;s11;s12;s13;s14;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 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=Water) 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:10,12,13,8,9,11,14,4,5,7,6,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:22ONN2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s2;s3s4;s2s3;s1s6;s4;s5;s8;s7;s9s10;s11;s1s13;s2;s8;s9;s11;s12;s13;s14;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/fuberidazol #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction fuberidazole CONF1 water 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 48 794.1543512462 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 -0.0148789459 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.789387 0.000000 3.650743 2.246473 0.000000 4.144252 1.380071 2.296652 0.000000 4.514475 2.215428 1.386436 1.414792 0.000000 2.401274 1.372041 1.324018 2.215268 2.149699 0.000000 1.377475 2.458296 2.454605 3.593282 3.554880 1.439649 0.000000 5.305660 2.538519 3.621745 1.393589 2.464081 3.592375 4.927610 0.000000 5.909259 3.545404 2.526386 2.434942 1.400094 3.526671 4.894730 2.862314 0.000000 6.504673 3.717988 4.151200 2.371433 2.783187 4.514471 5.933910 1.392083 2.443281 0.000000 2.245406 3.779204 3.140834 4.790905 4.457487 2.575882 1.366463 6.165948 5.665020 7.056192 0.000000 6.755501 4.103267 3.729814 2.754190 2.391475 4.488318 5.919876 2.444024 1.390757 1.409834 6.845582 0.000000 2.240006 4.632167 4.475688 5.829700 5.721437 3.668699 2.239911 7.146129 6.996852 8.173717 1.429436 8.109195 0.000000 1.370715 4.141865 4.661003 5.475684 5.702492 3.552794 2.206432 6.669531 7.071736 7.844841 2.237628 8.015826 1.359814 0.000000 2.557639 1.011142 3.209422 2.146614 3.203294 2.127514 2.753316 2.938414 4.489113 4.272716 4.118573 4.891294 4.685265 3.915274 0.000000 5.459189 2.893394 4.462285 2.166622 3.447992 4.161723 5.350243 1.083337 3.945640 2.167896 6.668789 3.433618 7.487507 6.825715 2.918393 0.000000 6.463140 4.378683 2.848763 3.423297 2.164143 4.067562 5.303211 3.946270 1.083956 3.430946 5.842789 2.163234 7.242189 7.509644 5.366367 5.029597 0.000000 3.284764 4.333217 3.095981 5.115610 4.481844 2.992166 2.182391 6.508920 5.509657 7.222186 1.078122 6.799713 2.254412 3.284232 4.857233 7.150127 5.486157 0.000000 7.816060 5.185763 4.647559 3.837979 3.378097 5.513477 6.931955 3.413065 2.142916 2.155877 7.787383 1.084056 9.090586 9.057740 5.972424 4.314900 2.488474 7.651943 0.000000 3.279587 5.704522 5.391239 6.879429 6.689157 4.694205 3.286680 8.209369 7.916524 9.208381 2.251953 9.080532 1.078727 2.177862 5.759915 8.565431 8.073291 2.738030 10.035277 0.000000 2.080820 4.821749 5.637826 6.195089 6.586862 4.452970 3.201749 7.283190 7.976594 8.535496 3.307548 8.834886 2.245479 1.077703 4.393842 7.296072 8.480967 4.338258 9.896770 2.744705 0.000000 7.433070 4.648652 5.234421 3.360469 3.866833 5.549496 6.951536 2.142184 3.413417 1.083913 8.108171 2.157951 9.189596 8.790409 5.073551 2.492872 4.312636 8.300209 2.466429 10.235500 9.424361 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:10,12,13,8,9,11,14,4,5,7,6,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:22ONN2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s2;s3s4;s2s3;s1s6;s4;s5;s8;s7;s9s10;s11;s1s13;s2;s8;s9;s11;s12;s13;s14;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.7569195 0.3670706 0.3239396 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= 1.49D-06 NBF= 356 NBsUse= 354 1.00D-06 EigRej= 7.22D-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 -608.896319602118 -608.896319602 1 6.063309416108e+02 -3.006229295956e+03 9.968576434878e+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. PT95.500S Tue Mar 15 11:39:21 2022 -19.20426 -14.37024 -14.30942 -10.25975 -10.24434 -10.23288 -10.21681 -10.20382 -10.18516 -10.18099 -10.18041 -10.17680 -10.17588 -10.17368 -1.12577 -1.02907 -0.88972 -0.85533 -0.81588 -0.79002 -0.75021 -0.73049 -0.64951 -0.62923 -0.62149 -0.59694 -0.57062 -0.55704 -0.52961 -0.50615 -0.47862 -0.47481 -0.44999 -0.44743 -0.44061 -0.43353 -0.41900 -0.40929 -0.39382 -0.37133 -0.36299 -0.35678 -0.32250 -0.29836 -0.29640 -0.27237 -0.24006 -0.21729 -0.05676 -0.00693 0.00527 0.00608 0.01762 0.02616 0.02641 0.03097 0.03912 0.04870 0.05057 0.05138 0.05464 0.06347 0.06686 0.08006 0.08009 0.08437 0.08867 0.09244 0.10713 0.10727 0.11121 0.11865 0.12759 0.13030 0.13337 0.13558 0.14443 0.14845 0.15256 0.15702 0.15833 0.15887 0.16806 0.18001 0.18028 0.18769 0.18901 0.19249 0.19621 0.20110 0.20363 0.20453 0.20811 0.21195 0.21663 0.21866 0.22400 0.22984 0.23333 0.23547 0.23614 0.24448 0.24814 0.25425 0.25662 0.26519 0.27451 0.27587 0.28051 0.28982 0.29548 0.30359 0.31207 0.31825 0.32122 0.33082 0.33908 0.35054 0.35659 0.36793 0.37477 0.38523 0.39569 0.40037 0.41071 0.42953 0.44200 0.46098 0.46999 0.48681 0.50610 0.52875 0.53048 0.53738 0.53920 0.54285 0.54417 0.55134 0.55367 0.56942 0.58280 0.59524 0.59674 0.60979 0.61169 0.62583 0.62605 0.63479 0.66375 0.67178 0.67981 0.69820 0.69944 0.70298 0.71278 0.71495 0.72838 0.74069 0.75606 0.76139 0.78757 0.79508 0.80908 0.81429 0.82192 0.82674 0.84627 0.84953 0.85263 0.86058 0.86384 0.87054 0.89331 0.89913 0.91284 0.92727 0.94095 0.94678 0.96025 0.96200 0.97266 0.97885 0.99156 1.00335 1.01526 1.01702 1.03262 1.05670 1.07538 1.07938 1.08983 1.09843 1.12523 1.13162 1.14758 1.15659 1.16484 1.18472 1.20551 1.22873 1.23677 1.28874 1.28989 1.30506 1.32715 1.35725 1.44174 1.46852 1.48727 1.50957 1.51392 1.52287 1.54198 1.56135 1.56171 1.56565 1.57952 1.59659 1.62998 1.64254 1.64377 1.64866 1.66617 1.67499 1.71150 1.71764 1.74874 1.75037 1.75456 1.76064 1.78383 1.80675 1.81564 1.84483 1.85778 1.86873 1.87050 1.89836 1.89841 1.90959 1.91087 1.93775 1.95447 1.96185 1.97542 1.98830 1.99815 2.01730 2.02206 2.04710 2.06322 2.07370 2.10540 2.16288 2.18994 2.22944 2.23644 2.26598 2.27028 2.29646 2.32405 2.37019 2.39359 2.40926 2.44591 2.46205 2.47131 2.49714 2.51506 2.55489 2.58827 2.59054 2.60831 2.66511 2.68020 2.69328 2.69677 2.71382 2.72949 2.72983 2.74066 2.74734 2.75505 2.76931 2.78005 2.78022 2.79016 2.80275 2.81691 2.81901 2.83755 2.84372 2.87675 2.91566 2.94124 2.94586 2.96591 2.97757 3.00186 3.02718 3.04264 3.07442 3.13399 3.13432 3.16251 3.16378 3.20440 3.28419 3.31120 3.34539 3.37016 3.43676 3.46692 3.49408 3.52247 3.54067 3.54568 3.60650 3.64247 3.68229 3.84447 3.88553 3.94648 3.95048 4.00796 4.03832 4.04886 4.08896 4.09701 4.19658 4.21950 4.36362 4.58550 4.82301 4.91480 4.96582 4.98292 5.31678 5.48606 5.80472 23.62448 23.72434 23.82243 23.92181 23.92811 23.99516 24.04645 24.10273 24.13748 24.18456 24.21358 35.59581 35.77266 49.91205 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 -0.092044 -0.311911 -0.229770 0.483749 0.644395 0.329520 0.050950 -0.739183 -0.688209 -0.251723 -0.340129 -0.218950 -0.252597 0.038988 0.394898 0.158629 0.155869 0.174663 0.164458 0.177580 0.184128 0.166692 0.00000 -2.6239 -4.1048 -0.0001 4.8718 -59.8115 -72.3876 -86.8511 -0.8360 0.0012 -0.0027 13.2053 0.6291 -13.8344 -0.8360 0.0012 -0.0027 -68.4823 -26.9180 0.0012 -5.9647 -5.5447 -0.0045 -7.8363 -4.2291 -0.0009 0.0102 -3124.7483 -521.8010 -100.4199 31.5849 -0.0183 5.8165 -0.0129 -0.0674 -0.0082 -614.0305 -733.6948 -126.0029 -0.0221 -0.0144 7.2285 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR PAULAPLA 15-Mar-2022 0 Wavefunction fuberidazole CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-608.8963196 RMSD=2.641e-09 Dipole=-1.0377567,-1.611455,-0.0000532 Quadrupole=9.8134824,0.4720411,-10.2855235,-0.6530919,0.0008757,-0.0019856 PG=C01 [X(C11H8N2O1)] 0 -2.6092678411 -1.0310549037 0.0002176106 0 0.1800043974 -1.0057238188 -0.0001760258 0 0.2493490512 1.2396787271 0.0002555841 0 1.5195521419 -0.6737462992 0.0000109325 0 1.5429397995 0.7408527724 0.0001815113 0 -0.5292424956 0.168782662 0.0000451096 0 -1.968757321 0.1884460613 -0.000010628 0 2.6802129442 -1.4450811127 -0.0000574549 0 2.7695857343 1.4158367722 0.0002824618 0 3.8895715651 -0.7556268754 0.0000672201 0 -2.8911892839 1.196582805 -0.000246939 0 3.9328204155 0.6535440498 0.0002344513 0 -4.1759439473 0.569929992 -0.0003186415 0 -3.9552529253 -0.7718555484 0.0001359968 0 -0.216955321 -1.9356868746 0.0002032627 0 2.6407602341 -2.5276997793 -0.0001915054 0 2.8045362272 2.4992296246 0.0004029517 0 -2.6760936193 2.2530296744 -0.0004497151 0 4.8960595459 1.1508848022 0.0003120971 0 -5.1387725252 1.0563581344 -0.0005612928 0 -4.6004995607 -1.6350477275 0.0003291236 0 4.8184023055 -1.3143215889 0.000022896 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=Water) 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:10,12,13,8,9,11,14,4,5,7,6,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:22ONN2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s2;s3s4;s2s3;s1s6;s4;s5;s8;s7;s9s10;s11;s1s13;s2;s8;s9;s11;s12;s13;s14;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/fuberidazol #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 CONF1 water 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 48 794.1543512462 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 -0.0148789459 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.789387 0.000000 3.650743 2.246473 0.000000 4.144252 1.380071 2.296652 0.000000 4.514475 2.215428 1.386436 1.414792 0.000000 2.401274 1.372041 1.324018 2.215268 2.149699 0.000000 1.377475 2.458296 2.454605 3.593282 3.554880 1.439649 0.000000 5.305660 2.538519 3.621745 1.393589 2.464081 3.592375 4.927610 0.000000 5.909259 3.545404 2.526386 2.434942 1.400094 3.526671 4.894730 2.862314 0.000000 6.504673 3.717988 4.151200 2.371433 2.783187 4.514471 5.933910 1.392083 2.443281 0.000000 2.245406 3.779204 3.140834 4.790905 4.457487 2.575882 1.366463 6.165948 5.665020 7.056192 0.000000 6.755501 4.103267 3.729814 2.754190 2.391475 4.488318 5.919876 2.444024 1.390757 1.409834 6.845582 0.000000 2.240006 4.632167 4.475688 5.829700 5.721437 3.668699 2.239911 7.146129 6.996852 8.173717 1.429436 8.109195 0.000000 1.370715 4.141865 4.661003 5.475684 5.702492 3.552794 2.206432 6.669531 7.071736 7.844841 2.237628 8.015826 1.359814 0.000000 2.557639 1.011142 3.209422 2.146614 3.203294 2.127514 2.753316 2.938414 4.489113 4.272716 4.118573 4.891294 4.685265 3.915274 0.000000 5.459189 2.893394 4.462285 2.166622 3.447992 4.161723 5.350243 1.083337 3.945640 2.167896 6.668789 3.433618 7.487507 6.825715 2.918393 0.000000 6.463140 4.378683 2.848763 3.423297 2.164143 4.067562 5.303211 3.946270 1.083956 3.430946 5.842789 2.163234 7.242189 7.509644 5.366367 5.029597 0.000000 3.284764 4.333217 3.095981 5.115610 4.481844 2.992166 2.182391 6.508920 5.509657 7.222186 1.078122 6.799713 2.254412 3.284232 4.857233 7.150127 5.486157 0.000000 7.816060 5.185763 4.647559 3.837979 3.378097 5.513477 6.931955 3.413065 2.142916 2.155877 7.787383 1.084056 9.090586 9.057740 5.972424 4.314900 2.488474 7.651943 0.000000 3.279587 5.704522 5.391239 6.879429 6.689157 4.694205 3.286680 8.209369 7.916524 9.208381 2.251953 9.080532 1.078727 2.177862 5.759915 8.565431 8.073291 2.738030 10.035277 0.000000 2.080820 4.821749 5.637826 6.195089 6.586862 4.452970 3.201749 7.283190 7.976594 8.535496 3.307548 8.834886 2.245479 1.077703 4.393842 7.296072 8.480967 4.338258 9.896770 2.744705 0.000000 7.433070 4.648652 5.234421 3.360469 3.866833 5.549496 6.951536 2.142184 3.413417 1.083913 8.108171 2.157951 9.189596 8.790409 5.073551 2.492872 4.312636 8.300209 2.466429 10.235500 9.424361 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:10,12,13,8,9,11,14,4,5,7,6,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:22ONN2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s2;s3s4;s2s3;s1s6;s4;s5;s8;s7;s9s10;s11;s1s13;s2;s8;s9;s11;s12;s13;s14;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.7569195 0.3670706 0.3239396 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= 1.49D-06 NBF= 356 NBsUse= 354 1.00D-06 EigRej= 7.22D-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 -608.896319602117 -608.896319602 1 6.063309416108e+02 -3.006229295956e+03 9.968576434878e+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 3.9755 311.87 0.9259 0.000 48 49 0.70003 -608.750223562 2 Singlet-A 4.4405 279.21 0.0376 0.000 47 49 0.67936 48 50 0.10461 48 52 0.13380 3 Singlet-A 5.1076 242.74 0.0221 0.000 46 49 -0.15878 47 52 -0.18239 48 50 0.64951 4 Singlet-A 5.2774 234.94 0.0778 0.000 46 49 0.60583 47 52 -0.24706 48 52 0.19143 48 55 -0.10841 5 Singlet-A 5.3056 233.69 0.0008 0.000 48 51 0.69728 6 Singlet-A 5.4409 227.87 0.0009 0.000 45 49 0.70245 7 Singlet-A 5.5741 222.43 0.0173 0.000 46 49 -0.14542 47 50 0.41489 48 52 0.51775 8 Singlet-A 5.7415 215.94 0.0002 0.000 48 53 0.68992 9 Singlet-A 5.8156 213.19 0.0303 0.000 44 49 0.50288 47 52 0.13340 48 55 -0.44348 10 Singlet-A 5.8986 210.19 0.0003 0.000 47 51 0.65160 47 53 -0.16500 48 54 -0.17464 PT4134.600S Tue Mar 15 11:48:00 2022 -19.20426 -14.37024 -14.30942 -10.25975 -10.24434 -10.23288 -10.21681 -10.20382 -10.18516 -10.18099 -10.18041 -10.17680 -10.17588 -10.17368 -1.12577 -1.02907 -0.88972 -0.85533 -0.81588 -0.79002 -0.75021 -0.73049 -0.64951 -0.62923 -0.62149 -0.59694 -0.57062 -0.55704 -0.52961 -0.50615 -0.47862 -0.47481 -0.44999 -0.44743 -0.44061 -0.43353 -0.41900 -0.40929 -0.39382 -0.37133 -0.36299 -0.35678 -0.32250 -0.29836 -0.29640 -0.27237 -0.24006 -0.21729 -0.05676 -0.00693 0.00527 0.00608 0.01762 0.02616 0.02641 0.03097 0.03912 0.04870 0.05057 0.05138 0.05464 0.06347 0.06686 0.08006 0.08009 0.08437 0.08867 0.09244 0.10713 0.10727 0.11121 0.11865 0.12759 0.13030 0.13337 0.13558 0.14443 0.14845 0.15256 0.15702 0.15833 0.15887 0.16806 0.18001 0.18028 0.18769 0.18901 0.19249 0.19621 0.20110 0.20363 0.20453 0.20811 0.21195 0.21663 0.21866 0.22400 0.22984 0.23333 0.23547 0.23614 0.24448 0.24814 0.25425 0.25662 0.26519 0.27451 0.27587 0.28051 0.28982 0.29548 0.30359 0.31207 0.31825 0.32122 0.33082 0.33908 0.35054 0.35659 0.36793 0.37477 0.38523 0.39569 0.40037 0.41071 0.42953 0.44200 0.46098 0.46999 0.48681 0.50610 0.52875 0.53048 0.53738 0.53920 0.54285 0.54417 0.55134 0.55367 0.56942 0.58280 0.59524 0.59674 0.60979 0.61169 0.62583 0.62605 0.63479 0.66375 0.67178 0.67981 0.69820 0.69944 0.70298 0.71278 0.71495 0.72838 0.74069 0.75606 0.76139 0.78757 0.79508 0.80908 0.81429 0.82192 0.82674 0.84627 0.84953 0.85263 0.86058 0.86384 0.87054 0.89331 0.89913 0.91284 0.92727 0.94095 0.94678 0.96025 0.96200 0.97266 0.97885 0.99156 1.00335 1.01526 1.01702 1.03262 1.05670 1.07538 1.07938 1.08983 1.09843 1.12523 1.13162 1.14758 1.15659 1.16484 1.18472 1.20551 1.22873 1.23677 1.28874 1.28989 1.30506 1.32715 1.35725 1.44174 1.46852 1.48727 1.50957 1.51392 1.52287 1.54198 1.56135 1.56171 1.56565 1.57952 1.59659 1.62998 1.64254 1.64377 1.64866 1.66617 1.67499 1.71150 1.71764 1.74874 1.75037 1.75456 1.76064 1.78383 1.80675 1.81564 1.84483 1.85778 1.86873 1.87050 1.89836 1.89841 1.90959 1.91087 1.93775 1.95447 1.96185 1.97542 1.98830 1.99815 2.01730 2.02206 2.04710 2.06322 2.07370 2.10540 2.16288 2.18994 2.22944 2.23644 2.26598 2.27028 2.29646 2.32405 2.37019 2.39359 2.40926 2.44591 2.46205 2.47131 2.49714 2.51506 2.55489 2.58827 2.59054 2.60831 2.66511 2.68020 2.69328 2.69677 2.71382 2.72949 2.72983 2.74066 2.74734 2.75505 2.76931 2.78005 2.78022 2.79016 2.80275 2.81691 2.81901 2.83755 2.84372 2.87675 2.91566 2.94124 2.94586 2.96591 2.97757 3.00186 3.02718 3.04264 3.07442 3.13399 3.13432 3.16251 3.16378 3.20440 3.28419 3.31120 3.34539 3.37016 3.43676 3.46692 3.49408 3.52247 3.54067 3.54568 3.60650 3.64247 3.68229 3.84447 3.88553 3.94648 3.95048 4.00796 4.03832 4.04886 4.08896 4.09701 4.19658 4.21950 4.36362 4.58550 4.82301 4.91480 4.96582 4.98292 5.31678 5.48606 5.80472 23.62448 23.72434 23.82243 23.92181 23.92811 23.99516 24.04645 24.10273 24.13748 24.18456 24.21358 35.59581 35.77266 49.91205 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 -0.092044 -0.311911 -0.229770 0.483749 0.644395 0.329520 0.050950 -0.739183 -0.688209 -0.251723 -0.340129 -0.218950 -0.252597 0.038988 0.394898 0.158629 0.155869 0.174663 0.164458 0.177580 0.184128 0.166692 -0.00000 -2.6239 -4.1048 -0.0001 4.8718 -59.8115 -72.3876 -86.8511 -0.8360 0.0012 -0.0027 13.2053 0.6291 -13.8344 -0.8360 0.0012 -0.0027 -68.4823 -26.9180 0.0012 -5.9647 -5.5447 -0.0045 -7.8363 -4.2291 -0.0009 0.0102 -3124.7483 -521.8010 -100.4199 31.5849 -0.0183 5.8165 -0.0129 -0.0674 -0.0082 -614.0305 -733.6948 -126.0029 -0.0221 -0.0144 7.2285 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR PAULAPLA 15-Mar-2022 0 Electronic spectrum fuberidazole CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-608.8963196 RMSD=2.690e-09 PG=C01 [X(C11H8N2O1)] 0 -2.6092678411 -1.0310549037 0.0002176106 0 0.1800043974 -1.0057238188 -0.0001760258 0 0.2493490512 1.2396787271 0.0002555841 0 1.5195521419 -0.6737462992 0.0000109325 0 1.5429397995 0.7408527724 0.0001815113 0 -0.5292424956 0.168782662 0.0000451096 0 -1.968757321 0.1884460613 -0.000010628 0 2.6802129442 -1.4450811127 -0.0000574549 0 2.7695857343 1.4158367722 0.0002824618 0 3.8895715651 -0.7556268754 0.0000672201 0 -2.8911892839 1.196582805 -0.000246939 0 3.9328204155 0.6535440498 0.0002344513 0 -4.1759439473 0.569929992 -0.0003186415 0 -3.9552529253 -0.7718555484 0.0001359968 0 -0.216955321 -1.9356868746 0.0002032627 0 2.6407602341 -2.5276997793 -0.0001915054 0 2.8045362272 2.4992296246 0.0004029517 0 -2.6760936193 2.2530296744 -0.0004497151 0 4.8960595459 1.1508848022 0.0003120971 0 -5.1387725252 1.0563581344 -0.0005612928 0 -4.6004995607 -1.6350477275 0.0003291236 0 4.8184023055 -1.3143215889 0.000022896 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=Water) 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:10,12,13,8,9,11,14,4,5,7,6,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:22ONN2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s2;s3s4;s2s3;s1s6;s4;s5;s8;s7;s9s10;s11;s1s13;s2;s8;s9;s11;s12;s13;s14;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/fuberidazol #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point fuberidazole CONF1 water 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 48 794.1543512462 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 -0.0148789459 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.789387 0.000000 3.650743 2.246473 0.000000 4.144252 1.380071 2.296652 0.000000 4.514475 2.215428 1.386436 1.414792 0.000000 2.401274 1.372041 1.324018 2.215268 2.149699 0.000000 1.377475 2.458296 2.454605 3.593282 3.554880 1.439649 0.000000 5.305660 2.538519 3.621745 1.393589 2.464081 3.592375 4.927610 0.000000 5.909259 3.545404 2.526386 2.434942 1.400094 3.526671 4.894730 2.862314 0.000000 6.504673 3.717988 4.151200 2.371433 2.783187 4.514471 5.933910 1.392083 2.443281 0.000000 2.245406 3.779204 3.140834 4.790905 4.457487 2.575882 1.366463 6.165948 5.665020 7.056192 0.000000 6.755501 4.103267 3.729814 2.754190 2.391475 4.488318 5.919876 2.444024 1.390757 1.409834 6.845582 0.000000 2.240006 4.632167 4.475688 5.829700 5.721437 3.668699 2.239911 7.146129 6.996852 8.173717 1.429436 8.109195 0.000000 1.370715 4.141865 4.661003 5.475684 5.702492 3.552794 2.206432 6.669531 7.071736 7.844841 2.237628 8.015826 1.359814 0.000000 2.557639 1.011142 3.209422 2.146614 3.203294 2.127514 2.753316 2.938414 4.489113 4.272716 4.118573 4.891294 4.685265 3.915274 0.000000 5.459189 2.893394 4.462285 2.166622 3.447992 4.161723 5.350243 1.083337 3.945640 2.167896 6.668789 3.433618 7.487507 6.825715 2.918393 0.000000 6.463140 4.378683 2.848763 3.423297 2.164143 4.067562 5.303211 3.946270 1.083956 3.430946 5.842789 2.163234 7.242189 7.509644 5.366367 5.029597 0.000000 3.284764 4.333217 3.095981 5.115610 4.481844 2.992166 2.182391 6.508920 5.509657 7.222186 1.078122 6.799713 2.254412 3.284232 4.857233 7.150127 5.486157 0.000000 7.816060 5.185763 4.647559 3.837979 3.378097 5.513477 6.931955 3.413065 2.142916 2.155877 7.787383 1.084056 9.090586 9.057740 5.972424 4.314900 2.488474 7.651943 0.000000 3.279587 5.704522 5.391239 6.879429 6.689157 4.694205 3.286680 8.209369 7.916524 9.208381 2.251953 9.080532 1.078727 2.177862 5.759915 8.565431 8.073291 2.738030 10.035277 0.000000 2.080820 4.821749 5.637826 6.195089 6.586862 4.452970 3.201749 7.283190 7.976594 8.535496 3.307548 8.834886 2.245479 1.077703 4.393842 7.296072 8.480967 4.338258 9.896770 2.744705 0.000000 7.433070 4.648652 5.234421 3.360469 3.866833 5.549496 6.951536 2.142184 3.413417 1.083913 8.108171 2.157951 9.189596 8.790409 5.073551 2.492872 4.312636 8.300209 2.466429 10.235500 9.424361 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:10,12,13,8,9,11,14,4,5,7,6,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.2/rA:22ONN2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s2;s3s4;s2s3;s1s6;s4;s5;s8;s7;s9s10;s11;s1s13;s2;s8;s9;s11;s12;s13;s14;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.7569195 0.3670706 0.3239396 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= 9.74D-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= 699 699 699 699 699 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 1 1 -608.899198617913 -608.940690163430 -0.041491545516 -608.940727660324 -0.000037496894 -608.940893770861 -0.000166110538 -608.940901594148 -0.000007823287 -608.940904636830 -0.000003042681 -608.940904726127 -0.000000089298 -608.940904741618 -0.000000015491 -608.940904742361 -0.000000000743 -608.940904742470 -0.000000000109 -608.940904742490 -0.000000000020 -608.940904742 11 6.060982284147e+02 -3.006241485210e+03 9.970579607977e+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. PT3191.700S Tue Mar 15 11:54:40 2022 -19.20330 -14.36841 -14.30775 -10.25732 -10.24215 -10.23082 -10.21466 -10.20183 -10.18342 -10.17936 -10.17868 -10.17511 -10.17426 -10.17214 -1.12164 -1.02531 -0.88682 -0.85297 -0.81334 -0.78726 -0.74828 -0.72798 -0.64735 -0.62707 -0.61915 -0.59481 -0.56876 -0.55528 -0.52756 -0.50411 -0.47798 -0.47274 -0.44802 -0.44679 -0.43902 -0.43153 -0.41693 -0.40755 -0.39217 -0.36978 -0.36151 -0.35630 -0.32185 -0.29764 -0.29523 -0.27159 -0.23951 -0.21637 -0.05636 -0.00688 0.00398 0.00611 0.01600 0.02466 0.02616 0.02929 0.03767 0.04827 0.04888 0.04990 0.05321 0.06244 0.06529 0.07931 0.07939 0.08303 0.08809 0.09175 0.10520 0.10628 0.11132 0.11743 0.12656 0.12946 0.13257 0.13379 0.14144 0.14746 0.14999 0.15396 0.15515 0.15732 0.16285 0.17564 0.17818 0.18214 0.18378 0.18582 0.19252 0.19521 0.19691 0.19884 0.19940 0.20897 0.21198 0.21254 0.21795 0.22083 0.22468 0.22768 0.22853 0.23519 0.23916 0.25084 0.25322 0.26625 0.26761 0.26991 0.27468 0.28330 0.28904 0.29311 0.30053 0.30925 0.31175 0.31357 0.32667 0.33311 0.33526 0.33964 0.34620 0.36493 0.36676 0.37051 0.37676 0.38543 0.39921 0.40364 0.40938 0.41964 0.42164 0.42192 0.43057 0.43865 0.44427 0.44884 0.45071 0.45903 0.46786 0.46997 0.48177 0.48889 0.49683 0.50315 0.50448 0.51402 0.51538 0.52179 0.52296 0.53967 0.54801 0.55371 0.55841 0.56015 0.56535 0.57003 0.57394 0.58189 0.58208 0.59089 0.59551 0.60205 0.60285 0.60422 0.61372 0.61688 0.62971 0.63235 0.63556 0.64173 0.65251 0.66464 0.66796 0.67140 0.67371 0.68297 0.69273 0.69669 0.70620 0.71385 0.71758 0.72213 0.72444 0.72839 0.75138 0.75275 0.75809 0.76926 0.76980 0.78603 0.79102 0.80220 0.80460 0.80623 0.81656 0.82378 0.83931 0.84621 0.85248 0.86670 0.86971 0.87170 0.87578 0.89762 0.91349 0.91353 0.93087 0.95260 0.95747 0.96890 0.97323 1.00294 1.01017 1.01803 1.02331 1.02402 1.06765 1.07258 1.07419 1.07938 1.08820 1.09231 1.09622 1.09656 1.11126 1.11492 1.11779 1.12579 1.13299 1.13422 1.15578 1.16749 1.17969 1.18573 1.19113 1.20266 1.20962 1.21059 1.21432 1.22718 1.22885 1.23269 1.23900 1.25305 1.25321 1.26999 1.27403 1.28429 1.29726 1.30408 1.31290 1.31784 1.32754 1.33052 1.33237 1.35152 1.35812 1.37486 1.37851 1.38225 1.39409 1.40655 1.41209 1.42016 1.42845 1.43806 1.44558 1.45730 1.46147 1.46993 1.47495 1.47892 1.48231 1.48899 1.49395 1.50303 1.50738 1.51703 1.53680 1.55296 1.56545 1.59057 1.59281 1.61225 1.62896 1.63335 1.63588 1.66274 1.67865 1.69348 1.71181 1.71740 1.72550 1.75410 1.77885 1.79091 1.81331 1.81570 1.84685 1.85571 1.87639 1.88322 1.88906 1.94342 1.94547 1.94919 1.96041 1.98576 2.00117 2.00858 2.00999 2.02045 2.02303 2.04566 2.05440 2.06455 2.08384 2.10270 2.11768 2.11826 2.12363 2.14830 2.15613 2.16487 2.18892 2.21331 2.23055 2.25200 2.31233 2.32427 2.33799 2.36621 2.39726 2.40548 2.41490 2.44765 2.45703 2.50199 2.51463 2.51844 2.53173 2.54527 2.58579 2.59786 2.60564 2.61899 2.62734 2.64639 2.68518 2.70262 2.71319 2.73409 2.74426 2.74791 2.77007 2.77794 2.77915 2.78309 2.80834 2.82270 2.82461 2.82937 2.84287 2.84582 2.86739 2.88429 2.89022 2.90729 2.90936 2.91221 2.92597 2.92985 2.94893 2.95859 2.97551 2.99526 3.00051 3.01750 3.03365 3.03717 3.04459 3.05198 3.05516 3.05940 3.10879 3.12192 3.14763 3.16748 3.17521 3.19971 3.21652 3.22634 3.22772 3.24284 3.24362 3.25157 3.26257 3.30526 3.31393 3.31473 3.32428 3.33894 3.34923 3.37286 3.37878 3.39907 3.41710 3.43951 3.44107 3.47957 3.49525 3.50091 3.50883 3.51239 3.53774 3.54333 3.56135 3.57113 3.57404 3.62878 3.63326 3.65098 3.65630 3.66072 3.68650 3.69952 3.71230 3.72900 3.74674 3.76427 3.78175 3.78645 3.79643 3.80403 3.80662 3.82485 3.84776 3.86443 3.88757 3.90347 3.91239 3.97155 3.98469 4.00557 4.02483 4.03214 4.03679 4.06106 4.10566 4.16146 4.16577 4.18755 4.19436 4.19645 4.21138 4.22437 4.23279 4.25699 4.28460 4.29439 4.30636 4.31631 4.32487 4.32684 4.34269 4.35329 4.35683 4.36374 4.37087 4.41114 4.42487 4.42634 4.45974 4.46286 4.46387 4.49134 4.49203 4.53169 4.54117 4.55359 4.58903 4.63469 4.65041 4.66376 4.70110 4.72122 4.74633 4.75086 4.77025 4.78701 4.89255 4.90463 4.91419 4.93195 4.96800 5.02814 5.02884 5.07285 5.08863 5.09189 5.18539 5.22292 5.22773 5.27109 5.28839 5.38123 5.40973 5.42701 5.47364 5.60581 5.67142 5.68010 5.76741 5.78603 5.84022 5.89415 5.90108 5.94560 5.95215 5.98995 6.11912 6.17686 6.25159 6.29464 6.48203 6.52402 6.63056 6.65302 6.66546 6.74484 6.80130 7.07799 7.08483 7.10937 7.11077 7.11257 7.15559 7.18852 7.23217 7.25272 7.26062 7.27439 7.30596 7.30957 7.34829 7.36923 7.37438 7.42049 7.42691 7.47109 7.47528 7.48564 7.50635 7.51447 7.52006 7.54077 7.58269 7.59378 7.63321 7.63888 7.65620 7.66557 7.72987 7.79697 7.85598 7.89347 7.94433 7.96941 7.98313 8.00743 8.03950 8.09805 8.11170 8.16396 8.19735 8.23504 8.27197 8.32830 8.36844 8.44282 8.51213 8.55018 8.65194 8.72309 8.86333 9.35566 10.39778 10.44739 10.53686 10.63524 10.68454 10.85000 11.13591 11.19826 11.32563 11.90012 14.39350 14.48284 14.55283 14.88394 15.28720 24.12458 24.26984 24.83693 24.89396 25.05151 25.17545 25.36154 25.42571 25.57268 25.61739 25.77940 36.17963 36.32507 50.21991 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 -0.691896 -0.962205 -1.063577 0.437936 0.121305 1.101729 0.507657 -0.126016 -0.002314 -0.166808 -0.133700 -0.359307 -0.336896 0.172012 0.288493 0.169655 0.162806 0.185939 0.152891 0.188621 0.200399 0.153274 -0.00000 -2.6736 -4.1110 -0.0001 4.9040 -60.4779 -72.2979 -86.4481 -0.7065 0.0011 -0.0026 12.5968 0.7767 -13.3735 -0.7065 0.0011 -0.0026 -68.7602 -26.9127 0.0012 -6.5660 -5.6152 -0.0044 -7.8266 -4.2673 -0.0009 0.0101 -3145.8879 -522.9251 -99.8003 31.6486 -0.0188 6.7169 -0.0127 -0.0671 -0.0082 -615.7015 -731.0312 -125.4408 -0.0223 -0.0146 7.2208 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR PAULAPLA 15-Mar-2022 0 Single Point fuberidazole CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-608.9409047 RMSD=4.500e-09 Dipole=-1.0573352,-1.6138451,-0.0000565 Quadrupole=9.3617362,0.5811326,-9.9428689,-0.5548678,0.0008333,-0.0019352 PG=C01 [X(C11H8N2O1)] 0 -2.6092678411 -1.0310549037 0.0002176106 0 0.1800043974 -1.0057238188 -0.0001760258 0 0.2493490512 1.2396787271 0.0002555841 0 1.5195521419 -0.6737462992 0.0000109325 0 1.5429397995 0.7408527724 0.0001815113 0 -0.5292424956 0.168782662 0.0000451096 0 -1.968757321 0.1884460613 -0.000010628 0 2.6802129442 -1.4450811127 -0.0000574549 0 2.7695857343 1.4158367722 0.0002824618 0 3.8895715651 -0.7556268754 0.0000672201 0 -2.8911892839 1.196582805 -0.000246939 0 3.9328204155 0.6535440498 0.0002344513 0 -4.1759439473 0.569929992 -0.0003186415 0 -3.9552529253 -0.7718555484 0.0001359968 0 -0.216955321 -1.9356868746 0.0002032627 0 2.6407602341 -2.5276997793 -0.0001915054 0 2.8045362272 2.4992296246 0.0004029517 0 -2.6760936193 2.2530296744 -0.0004497151 0 4.8960595459 1.1508848022 0.0003120971 0 -5.1387725252 1.0563581344 -0.0005612928 0 -4.6004995607 -1.6350477275 0.0003291236 0 4.8184023055 -1.3143215889 0.000022896