Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization fenbuconazoleCONF74 water EM64L-G16RevC.01 25-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 41 41 88 88 638 (5D, 7F) 6-311+G(d,p) 117 117 C1[X(C19H17ClN4)] C1[X(C19H17ClN4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2614580/Gau-46882.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2614580/" oldchk=/home/paulapla/almacen/ADAMA/censo_results/fenbuconazole/water/CONF74/pr chk=/home/paulapla/almacen/ADAMA/censo_results/fenbuconazole/water/CONF74/opt-b #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,29=2,38=1/1,3 2/9=110,12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,71=1,72=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 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=2,14=-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 fenbuconazole CONF74 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 4.5500000 4.5500000 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 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (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 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 24 3 8 19 23 19 23 12 7 8 9 12 10 25 26 27 28 13 14 11 29 30 15 16 17 31 18 32 21 33 22 34 20 35 20 36 37 38 24 39 24 40 41 1.7698 1.3649 1.4533 1.3488 1.3232 1.327 1.3643 1.1628 1.5576 1.5661 1.5357 1.4739 1.5375 1.095 1.0935 1.0914 1.0897 1.3997 1.4019 1.5103 1.0944 1.0951 1.4017 1.4004 1.3964 1.0854 1.3947 1.0847 1.3948 1.0866 1.3958 1.0865 1.3951 1.0857 1.397 1.0858 1.08 1.0857 1.3941 1.0844 1.3932 1.0843 1.0807 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 3 3 8 2 19 7 7 7 8 8 9 6 6 6 10 10 25 2 2 2 6 6 27 6 6 13 7 7 7 11 11 29 10 10 15 9 9 17 9 9 18 11 11 21 11 11 22 13 13 20 14 14 20 2 2 4 17 17 18 15 15 24 16 16 24 3 3 4 1 1 21 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 8 19 19 23 23 8 9 12 9 12 12 10 25 26 25 26 26 6 27 28 27 28 28 13 14 14 11 29 30 29 30 30 15 16 16 17 31 31 18 32 32 21 33 33 22 34 34 20 35 35 20 36 36 4 37 37 18 38 38 24 39 39 24 40 40 4 41 41 21 22 22 121.2995 109.5164 128.542 102.2083 102.2589 107.4314 113.8251 107.1519 109.7399 107.9392 110.5345 114.1189 108.2428 108.0275 109.7373 109.7111 106.7266 113.1713 108.8376 107.42 109.9302 108.2654 109.1215 121.3724 119.5926 118.8819 110.9978 109.2201 109.5825 109.7053 109.9237 107.3345 120.4059 121.0673 118.4884 120.5928 120.18 119.225 120.4894 120.3313 119.1768 121.2743 119.4867 119.2388 121.24 119.583 119.1768 120.2323 119.5006 120.2671 120.3195 119.4954 120.1849 110.5913 122.6596 126.7413 119.4822 120.2903 120.2274 118.7089 120.7683 120.5226 118.7437 120.7424 120.5138 115.4168 121.4675 123.1133 119.2228 119.2327 121.5443 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A72 A73 5 5 12 12 6 6 1 1 -1 -2 178.8082 estimate D2E/DX2|estimate D2E/DX2 181.7826 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 8 19 3 3 3 19 19 19 3 3 8 8 2 2 23 23 19 19 8 8 8 9 9 9 12 12 12 7 7 7 9 9 9 12 12 12 7 7 8 8 12 12 6 6 6 25 25 25 26 26 26 6 6 14 14 6 6 13 13 7 7 29 29 30 30 10 10 16 16 10 10 15 15 9 9 31 31 9 9 32 32 11 11 33 33 11 11 34 34 13 13 35 35 14 14 36 36 15 15 39 39 16 16 40 40 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 3 3 8 8 8 8 8 8 19 19 19 19 23 23 19 19 23 23 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 23 23 6 27 28 6 27 28 4 37 4 37 4 41 2 37 3 41 10 25 26 10 25 26 10 25 26 2 27 28 2 27 28 2 27 28 13 14 13 14 13 14 11 29 30 11 29 30 11 29 30 17 31 17 31 18 32 18 32 15 16 15 16 15 16 21 33 21 33 22 34 22 34 20 35 20 35 20 36 20 36 24 39 24 39 24 40 24 40 18 38 18 38 17 38 17 38 1 22 1 22 1 21 1 21 172.3566 0.7984 -93.5484 143.9183 25.8975 76.2617 -46.2716 -164.2924 -0.972 179.9775 -171.7431 9.2064 -0.3979 179.0577 0.6706 179.6731 -0.1558 -179.6014 -179.9836 57.5256 -57.6854 -58.2728 179.2364 64.0255 64.2462 -58.2446 -173.4556 175.421 -62.6555 56.462 51.1927 173.1162 -67.7663 -69.3305 52.593 171.7105 141.3861 -43.1622 -98.1917 77.26 20.7454 -163.8029 177.5735 56.4894 -60.8286 -60.7563 178.1596 60.8416 56.2021 -64.882 177.8 175.7953 -3.6559 0.312 -179.1392 -176.0808 3.3409 -0.5156 178.9062 -83.959 93.7511 36.8391 -145.4509 154.6431 -27.6468 177.9795 -2.1628 0.2111 -179.9311 -177.9873 2.2087 -0.2343 179.9617 0.0444 -179.8879 179.5008 -0.4316 0.3647 -179.8138 -179.0637 0.7579 -0.105 179.7186 -179.9631 -0.1394 0.1508 -179.7265 179.9556 0.0783 -0.2014 179.8912 179.7304 -0.177 -0.002 179.9054 -179.8224 0.0851 179.8694 0.0174 0.0453 -179.8067 -179.8919 -0.0399 -0.0143 179.8376 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 662 A 638 A 1017 662 2002.7879220064 41 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= 638 RedAO= T EigKep= 1.03D-06 NBF= 638 NBsUse= 636 1.00D-06 EigRej= 7.12D-07 NBFU= 636 Berny optimization. local minimum Step number 9 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00272 0.00273 0.00532 0.00602 0.01075 0.01261 0.01426 0.01490 0.02083 0.02091 0.02109 0.02110 0.02115 0.02117 0.02134 0.02139 0.02139 0.02145 0.02146 0.02148 0.02159 0.02162 0.02168 0.02173 0.02358 0.02425 0.02426 0.03318 0.04245 0.04463 0.04644 0.04713 0.05005 0.05414 0.05493 0.06867 0.07702 0.07947 0.08458 0.08913 0.09134 0.09727 0.12374 0.12647 0.12950 0.15664 0.15976 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16005 0.16025 0.18677 0.19521 0.21896 0.21987 0.21999 0.22001 0.22036 0.22788 0.23032 0.23445 0.23734 0.24244 0.24366 0.24950 0.25003 0.26513 0.27021 0.27059 0.28343 0.28717 0.28891 0.31175 0.32254 0.34090 0.34236 0.34245 0.34343 0.34481 0.34661 0.34839 0.35199 0.35223 0.35296 0.35306 0.35311 0.35380 0.35443 0.35472 0.35473 0.35912 0.36008 0.39953 0.41834 0.41867 0.41945 0.42065 0.45512 0.45646 0.45713 0.46004 0.46194 0.46250 0.46407 0.46572 0.46668 0.49543 0.53069 0.58081 0.60099 1.18146 -9.84626149e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.34625 2.57681 2.74952 2.54277 2.49472 2.50625 2.57562 2.18234 2.94394 2.95827 2.90048 2.77762 2.90299 2.06622 2.06298 2.05903 2.05582 2.63991 2.64434 2.85231 2.06477 2.06607 2.64500 2.64262 2.63643 2.04816 2.63189 2.04639 2.63330 2.05024 2.63541 2.04998 2.63249 2.04858 2.63706 2.04875 2.03755 2.04858 2.62885 2.04618 2.62718 2.04610 2.03854 2.12275 1.90907 2.24329 1.79191 1.79181 1.86910 1.98605 1.87021 1.91759 1.88755 1.92974 1.99459 1.88709 1.88174 1.91528 1.91530 1.86514 1.98031 1.89692 1.87481 1.91821 1.88747 1.90458 2.11796 2.08773 2.07504 1.93538 1.90965 1.91527 1.91241 1.91530 1.87481 2.10232 2.11292 2.06728 2.10537 2.09969 2.07808 2.10297 2.10177 2.07842 2.11664 2.08701 2.07954 2.11613 2.08818 2.07887 2.09782 2.08616 2.09921 2.10020 2.08593 2.09706 1.92719 2.14398 2.21189 2.08496 2.09974 2.09849 2.07203 2.10650 2.10465 2.07250 2.10621 2.10448 2.00472 2.12494 2.15349 2.08065 2.08075 2.12178 3.11476 3.17251 3.02734 0.01110 -1.64761 2.49601 0.43754 1.34264 -0.79693 -2.85540 -0.01331 -3.13899 -3.01839 0.13912 -0.00563 3.12782 0.00914 3.13405 -0.00199 -3.13529 3.14102 1.00279 -1.00786 -1.01961 3.12534 1.11468 1.11911 -1.01912 -3.02977 3.05403 -1.10139 0.97614 0.88897 3.01673 -1.18893 -1.21880 0.90896 2.98648 2.47493 -0.74280 -1.71286 1.35260 0.36928 -2.84845 3.09846 0.98700 -1.06592 -1.06192 3.10981 1.05688 0.98259 -1.12887 3.10139 3.07231 -0.05874 0.00632 -3.12474 -3.07559 0.05750 -0.00826 3.12483 -1.46421 1.63763 0.64562 -2.53572 2.70019 -0.48115 3.10582 -0.03800 0.00296 -3.14087 -3.10558 0.03897 -0.00296 3.14159 -0.00089 -3.13991 3.13029 -0.00873 0.00481 -3.13898 -3.12840 0.01100 -0.00229 3.13691 3.14152 -0.00246 0.00229 -3.13744 3.14094 0.00121 -0.00267 3.14027 3.13633 -0.00392 0.00072 3.14097 -3.13867 0.00158 3.14039 0.00159 0.00119 -3.13761 -3.14039 -0.00159 -0.00066 3.13814 -0.00000 -0.00002 0.00001 0.00001 0.00002 0.00001 -0.00002 0.00003 -0.00001 0.00001 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0.00001 0.00008 0.00011 0.00008 0.00013 0.00011 0.00007 0.00013 0.00009 0.00006 0.00011 -0.00005 -0.00004 -0.00012 -0.00010 0.00003 -0.00000 0.00010 0.00006 0.00039 0.00042 0.00038 0.00042 0.00040 0.00043 0.00005 0.00004 0.00002 0.00001 -0.00006 -0.00004 -0.00002 -0.00000 0.00006 0.00004 0.00005 0.00003 -0.00002 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00004 0.00001 -0.00004 -0.00001 -0.00003 -0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00003 0.00004 0.00001 -0.00002 0.00003 -0.00004 0.00005 0.00001 0.00006 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00003 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00004 -0.00001 0.00003 -0.00004 -0.00008 0.00000 -0.00004 -0.00002 -0.00000 0.00005 0.00002 -0.00003 0.00001 0.00003 0.00000 -0.00000 -0.00000 0.00003 0.00004 -0.00006 0.00004 -0.00004 -0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00003 -0.00003 0.00003 0.00002 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00005 -0.00003 -0.00003 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00008 -0.00004 -0.00004 0.00000 -0.00000 -0.00000 0.00027 0.00001 0.00030 0.00046 0.00012 0.00001 0.00005 -0.00008 -0.00018 -0.00015 -0.00057 -0.00009 -0.00039 0.00009 -0.00021 -0.00017 0.00041 -0.00010 -0.00011 -0.00015 0.00008 0.00010 0.00008 0.00006 0.00007 0.00005 0.00004 0.00005 0.00004 -0.00026 -0.00015 -0.00018 -0.00021 -0.00011 -0.00013 -0.00026 -0.00015 -0.00018 -0.00010 -0.00002 -0.00013 -0.00005 -0.00006 0.00002 0.00011 0.00008 0.00013 0.00010 0.00008 0.00012 0.00010 0.00007 0.00012 -0.00002 -0.00000 -0.00010 -0.00008 0.00001 -0.00002 0.00008 0.00005 0.00027 0.00029 0.00026 0.00029 0.00028 0.00030 0.00003 0.00003 0.00001 0.00001 -0.00004 -0.00003 -0.00002 -0.00000 0.00005 0.00003 0.00003 0.00002 -0.00002 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00002 -0.00001 0.00003 0.00000 -0.00003 -0.00000 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 3.34624 2.57678 2.74953 2.54279 2.49475 2.50625 2.57560 2.18238 2.94390 2.95832 2.90049 2.77768 2.90298 2.06622 2.06299 2.05904 2.05582 2.63993 2.64435 2.85232 2.06478 2.06607 2.64502 2.64263 2.63644 2.04817 2.63191 2.04639 2.63330 2.05024 2.63542 2.04998 2.63251 2.04859 2.63707 2.04876 2.03755 2.04859 2.62888 2.04619 2.62720 2.04610 2.03854 2.12271 1.90905 2.24332 1.79187 1.79172 1.86910 1.98602 1.87019 1.91759 1.88760 1.92975 1.99456 1.88711 1.88177 1.91528 1.91529 1.86513 1.98034 1.89697 1.87475 1.91825 1.88743 1.90456 2.11797 2.08772 2.07504 1.93540 1.90962 1.91525 1.91244 1.91532 1.87480 2.10231 2.11293 2.06728 2.10536 2.09968 2.07809 2.10297 2.10176 2.07842 2.11664 2.08700 2.07955 2.11614 2.08817 2.07887 2.09782 2.08616 2.09920 2.10019 2.08593 2.09706 1.92724 2.14395 2.21186 2.08496 2.09973 2.09849 2.07203 2.10651 2.10464 2.07250 2.10622 2.10447 2.00480 2.12490 2.15346 2.08066 2.08075 2.12177 3.11503 3.17252 3.02764 0.01156 -1.64749 2.49602 0.43758 1.34256 -0.79711 -2.85555 -0.01388 -3.13908 -3.01878 0.13921 -0.00585 3.12765 0.00955 3.13395 -0.00210 -3.13544 3.14111 1.00288 -1.00778 -1.01956 3.12540 1.11474 1.11915 -1.01907 -3.02974 3.05378 -1.10154 0.97596 0.88876 3.01662 -1.18906 -1.21906 0.90880 2.98631 2.47483 -0.74282 -1.71299 1.35255 0.36921 -2.84844 3.09857 0.98708 -1.06580 -1.06181 3.10988 1.05700 0.98269 -1.12880 3.10151 3.07229 -0.05875 0.00622 -3.12482 -3.07559 0.05748 -0.00818 3.12489 -1.46394 1.63792 0.64588 -2.53544 2.70047 -0.48085 3.10586 -0.03797 0.00297 -3.14086 -3.10562 0.03895 -0.00297 3.14159 -0.00084 -3.13988 3.13032 -0.00871 0.00479 -3.13900 -3.12839 0.01101 -0.00229 3.13690 3.14153 -0.00246 0.00230 -3.13743 3.14094 0.00120 -0.00265 3.14026 3.13636 -0.00391 0.00069 3.14097 -3.13869 0.00159 3.14038 0.00158 0.00119 -3.13761 -3.14038 -0.00158 -0.00065 3.13815 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000006 0.001355 0.000322 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.815192e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 24 3 8 19 23 19 23 12 7 8 9 12 10 25 26 27 28 13 14 11 29 30 15 16 17 31 18 32 21 33 22 34 20 35 20 36 37 38 24 39 24 40 41 1.7708 1.3636 1.455 1.3456 1.3201 1.3262 1.363 1.1548 1.5579 1.5654 1.5349 1.4699 1.5362 1.0934 1.0917 1.0896 1.0879 1.397 1.3993 1.5094 1.0926 1.0933 1.3997 1.3984 1.3951 1.0838 1.3927 1.0829 1.3935 1.0849 1.3946 1.0848 1.3931 1.0841 1.3955 1.0842 1.0782 1.0841 1.3911 1.0828 1.3902 1.0827 1.0787 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 3 3 8 2 19 7 7 7 8 8 9 6 6 6 10 10 25 2 2 2 6 6 27 6 6 13 7 7 7 11 11 29 10 10 15 9 9 17 9 9 18 11 11 21 11 11 22 13 13 20 14 14 20 2 2 4 17 17 18 15 15 24 16 16 24 3 3 4 1 1 21 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 8 19 19 23 23 8 9 12 9 12 12 10 25 26 25 26 26 6 27 28 27 28 28 13 14 14 11 29 30 29 30 30 15 16 16 17 31 31 18 32 32 21 33 33 22 34 34 20 35 35 20 36 36 4 37 37 18 38 38 24 39 39 24 40 40 4 41 41 21 22 22 121.6245 109.3815 128.5309 102.6689 102.6629 107.0915 113.7926 107.1552 109.8697 108.1488 110.5658 114.2818 108.1226 107.816 109.7375 109.7384 106.8645 113.4634 108.6856 107.4186 109.9051 108.1438 109.1241 121.3501 119.6183 118.8908 110.8894 109.4148 109.7371 109.5729 109.7389 107.4188 120.454 121.0613 118.4467 120.6287 120.3034 119.0652 120.4914 120.4223 119.0845 121.2746 119.5766 119.1487 121.2455 119.6438 119.1104 120.196 119.5281 120.2758 120.3324 119.515 120.1524 110.4196 122.8411 126.7321 119.4592 120.306 120.2348 118.7187 120.6935 120.5877 118.7454 120.6768 120.5777 114.862 121.7503 123.386 119.2127 119.2183 121.5688 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A72 5 12 6 1 -1 178.4628 -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 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 8 19 3 3 3 19 19 19 3 3 8 8 2 2 23 23 19 19 8 8 8 9 9 9 12 12 12 7 7 7 9 9 9 12 12 12 7 7 8 8 12 12 6 6 6 25 25 25 26 26 26 6 6 14 14 6 6 13 13 7 7 29 29 30 30 10 10 16 16 10 10 15 15 9 9 31 31 9 9 32 32 11 11 33 33 11 11 34 34 13 13 35 35 14 14 36 36 15 15 39 39 16 16 40 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 3 3 8 8 8 8 8 8 19 19 19 19 23 23 19 19 23 23 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 23 23 6 27 28 6 27 28 4 37 4 37 4 41 2 37 3 41 10 25 26 10 25 26 10 25 26 2 27 28 2 27 28 2 27 28 13 14 13 14 13 14 11 29 30 11 29 30 11 29 30 17 31 17 31 18 32 18 32 15 16 15 16 15 16 21 33 21 33 22 34 22 34 20 35 20 35 20 36 20 36 24 39 24 39 24 40 24 40 18 38 18 38 17 38 17 38 1 22 1 22 1 21 1 173.4536 0.636 -94.4009 143.0107 25.069 76.9277 -45.6607 -163.6025 -0.7629 -179.8508 -172.9411 7.971 -0.3227 179.2108 0.5238 179.5677 -0.114 -179.6389 179.9675 57.4555 -57.7464 -58.4194 179.0686 63.8667 64.1205 -58.3914 -173.5933 174.9833 -63.105 55.9285 50.934 172.8458 -68.1207 -69.8323 52.0795 171.113 141.8032 -42.5592 -98.1394 77.4982 21.1579 -163.2044 177.5286 56.5508 -61.073 -60.8434 178.1788 60.555 56.2983 -64.6794 177.6968 176.0304 -3.3658 0.3618 -179.0344 -176.2184 3.2945 -0.4733 179.0397 -83.8929 93.8294 36.9914 -145.2863 154.7097 -27.568 177.9506 -2.1773 0.1696 -179.9583 -177.9365 2.233 -0.1695 180.0 -0.0511 -179.9036 179.3525 -0.5 0.2755 -179.8501 -179.2439 0.6305 -0.1313 179.7315 179.9961 -0.1411 0.1314 -179.7622 179.9628 0.0691 -0.1529 179.9242 179.6984 -0.2245 0.0413 179.9643 -179.8323 0.0907 179.9313 0.0913 0.0683 -179.7716 -179.9313 -0.0913 -0.0376 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0469959979 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 10.468436 0.000000 11.148970 1.364895 0.000000 12.553623 2.199817 2.272023 0.000000 9.339795 3.800072 4.943604 4.639760 0.000000 8.291202 2.521050 3.370660 4.348630 2.636258 0.000000 6.746808 3.838614 4.651218 5.830951 3.422695 1.557570 0.000000 9.039872 1.453285 2.456819 3.610260 3.449676 1.566069 2.517940 0.000000 8.906235 2.917430 3.181729 4.384389 3.502077 1.535742 2.591723 2.536870 0.000000 6.071828 5.105095 5.848412 6.904307 3.738124 2.597497 1.537479 3.929862 3.121549 0.000000 4.562043 6.338788 7.069753 8.267518 5.032324 3.922562 2.511784 5.025235 4.497923 1.510320 0.000000 8.808041 3.024326 4.111315 4.311198 1.162772 1.473888 2.439752 2.459026 2.473620 3.016972 4.393526 0.000000 10.051674 3.306215 3.430628 4.045430 3.519055 2.560435 3.806875 3.450492 1.399707 4.093301 5.554273 2.825685 0.000000 8.620518 3.708577 3.584113 5.282892 4.840561 2.539722 3.024232 3.235310 1.401894 3.468164 4.552248 3.762692 2.412475 0.000000 4.029280 6.964619 7.488230 8.976976 6.230183 4.684999 3.291381 5.656550 4.987737 2.527596 1.401694 5.452963 6.130787 4.632296 0.000000 4.030019 7.142127 8.036387 9.027880 5.353811 4.791227 3.387443 5.796786 5.614557 2.534798 1.400421 4.955408 6.598776 5.847724 2.408011 0.000000 10.838242 4.308675 4.022958 4.712370 4.849712 3.843915 4.958217 4.619038 2.428738 5.092661 6.465696 4.216179 1.396444 2.787650 6.838287 7.615971 0.000000 9.522735 4.625262 4.156532 5.810694 5.876961 3.828234 4.383468 4.460246 2.427892 4.601472 5.624629 4.891550 2.785736 1.394720 5.531311 6.971622 2.411640 0.000000 11.389763 1.348806 2.216365 1.326999 3.584428 3.306368 4.714786 2.524693 3.731233 5.848399 7.161669 3.203533 3.689885 4.762052 7.952341 7.831527 4.692165 5.575245 0.000000 10.599839 4.884294 4.357706 5.564398 5.886920 4.344938 5.196389 5.039207 2.811235 5.309592 6.500015 5.079713 2.420357 2.421541 6.581216 7.784279 1.395083 1.396952 5.551025 0.000000 2.735814 8.205042 8.738452 10.270088 7.443532 5.988999 4.519831 6.845551 6.365571 3.817713 2.437241 6.722382 7.525033 5.948817 1.394805 2.794034 8.212748 6.794628 9.210851 7.891117 0.000000 2.735272 8.358660 9.218083 10.316016 6.720273 6.074091 4.591645 6.963895 6.873413 3.823028 2.436620 6.322138 7.915549 6.947252 2.793188 1.395838 8.877884 8.022929 9.106622 8.929678 2.432438 0.000000 12.349254 2.092309 1.323240 1.364337 5.288484 4.294269 5.719033 3.486659 4.030920 6.830752 8.145679 4.686584 3.837676 4.602477 8.655980 9.065841 4.267244 4.968400 2.095514 4.820554 9.941693 10.305021 0.000000 1.769811 8.814739 9.513410 10.863252 7.633444 6.564518 5.035608 7.406277 7.172896 4.302061 2.792237 7.072812 8.298487 6.969612 2.399366 2.399981 9.120046 7.926639 9.712664 8.956509 1.394062 1.393242 10.682624 0.000000 6.605926 4.082481 5.090603 6.066627 3.417209 2.166272 1.094959 2.694402 3.511507 2.167907 2.761415 2.641116 4.638516 4.053965 3.701225 3.198893 5.885021 5.433865 4.831525 6.221593 4.726294 4.340809 6.115741 4.971251 0.000000 6.540960 4.033211 4.610851 6.155061 4.436954 2.162390 1.093491 2.691915 2.847319 2.166480 2.724557 3.377307 4.217892 2.777037 3.029796 3.760505 5.195585 4.110776 5.126218 5.157956 4.192357 4.753287 5.817980 4.910439 1.756089 0.000000 8.938905 2.080289 3.270865 4.007109 3.414131 2.192972 2.764592 1.091444 3.481840 4.208915 5.150967 2.644446 4.345690 4.236208 5.910459 5.678816 5.597965 5.512848 2.770453 6.096413 6.990998 6.795134 4.146140 7.364463 2.485482 3.061165 0.000000 8.784357 2.060962 2.540192 4.236091 4.453757 2.170166 2.686383 1.089660 2.813382 4.142228 5.044551 3.389035 3.928971 3.012379 5.416958 5.928562 4.906182 4.208332 3.342106 5.026976 6.537174 6.972017 3.786485 7.220680 2.964941 2.398882 1.777013 0.000000 6.531821 5.237921 5.764585 6.929971 4.158768 2.808730 2.160858 4.232479 2.744666 1.094378 2.143213 3.378977 3.613029 2.866389 2.689043 3.362542 4.381976 3.785744 6.025484 4.458260 4.057385 4.536900 6.721753 4.791298 3.066055 2.522247 4.750362 4.362456 0.000000 6.540136 5.311584 6.192285 6.897760 3.097218 2.848216 2.166071 4.258546 3.475694 1.095148 2.146554 2.692901 4.155496 4.148280 3.390343 2.665172 5.238177 5.228562 5.818630 5.702798 4.560502 4.045555 7.024818 4.798779 2.502611 3.068413 4.417016 4.713258 1.763860 0.000000 10.469870 3.327136 3.714880 3.706194 2.835032 2.770971 4.120985 3.613607 2.159778 4.402605 5.911206 2.460603 1.085362 3.401115 6.686783 6.783391 2.146641 3.870988 3.317666 3.397636 8.071508 8.153333 3.871302 8.700903 4.769691 4.739979 4.323404 4.338004 4.108458 4.206712 0.000000 7.872205 4.012088 3.962472 5.858438 5.270358 2.738093 2.730362 3.238482 2.162784 3.312255 4.110787 4.133802 3.401093 1.084677 3.994187 5.419494 3.872146 2.144012 5.212670 3.397790 5.222630 6.390375 5.146212 6.287667 3.701192 2.118319 4.125052 2.730335 2.875125 4.197692 4.306882 0.000000 4.882097 6.667892 7.006771 8.649692 6.372748 4.515154 3.329674 5.462010 4.519565 2.724745 2.155225 5.478398 5.664960 3.907793 1.086645 3.394381 6.208764 4.658002 7.736586 5.778328 2.146375 3.879827 8.187549 3.383485 3.992622 2.862963 5.900713 5.108606 2.504158 3.720301 6.364855 3.241619 0.000000 4.881668 6.997107 8.019314 8.746064 4.746422 4.712188 3.499530 5.720501 5.683807 2.738820 2.154953 4.560620 6.538164 6.165585 3.395048 1.086451 7.657119 7.337850 7.515942 8.015396 3.880473 2.146475 8.946107 3.383222 3.126118 4.130560 5.482163 6.039489 3.681592 2.453675 6.547054 5.870311 4.295454 0.000000 11.767650 4.956193 4.650752 4.908540 5.259851 4.708288 5.895205 5.449753 3.407307 5.960417 7.361953 4.828480 2.149915 3.873351 7.799090 8.452076 1.085746 3.399254 5.085569 2.156853 9.173384 9.740873 4.602723 10.042192 6.771714 6.218849 6.376686 5.835808 5.260892 5.965247 2.461029 4.957852 7.199923 8.414459 0.000000 9.524359 5.443163 4.857444 6.687900 6.880016 4.686840 5.019001 5.210350 3.407156 5.200104 6.005759 5.856575 3.871502 2.148353 5.656466 7.394859 3.398463 1.085796 6.485073 2.157708 6.796860 8.314111 5.722931 8.035521 6.063526 4.547600 6.244967 4.767702 4.358155 5.950829 4.956768 2.458135 4.667357 7.891632 4.301364 0.000000 11.265926 2.134887 3.243697 2.154485 3.029200 3.461331 4.743786 2.850907 4.186861 5.807205 7.085895 2.949349 4.152433 5.361355 8.027373 7.578610 5.297768 6.290117 1.079957 6.268819 9.248643 8.858867 3.154982 9.602122 4.669114 5.327827 2.742888 3.827813 6.133968 5.611362 3.573002 5.770011 7.953270 7.127204 5.646964 7.240305 0.000000 11.371932 5.832835 5.162775 6.304138 6.894706 5.430460 6.250086 6.078673 3.896958 6.288014 7.414343 6.135012 3.405463 3.405633 7.392424 8.720077 2.157082 2.158098 6.448259 1.085724 8.653402 9.823553 5.493759 9.774474 7.288531 6.162326 7.146573 6.017232 5.372641 6.681316 4.293690 4.292357 6.527802 8.988958 2.489953 2.489472 7.207455 0.000000 2.874400 8.828643 9.232285 10.912777 8.368960 6.718800 5.305760 7.502181 6.948612 4.687360 3.421012 7.580033 8.122876 6.334320 2.160754 3.878403 8.683388 7.035752 9.912527 8.197985 1.084382 3.413104 10.469635 2.157501 5.592699 4.812422 7.719882 7.067994 4.764625 5.508440 8.766551 5.543474 2.480367 4.964834 9.663138 6.869141 10.036486 8.872733 0.000000 2.873655 9.079811 10.023677 10.988875 7.204356 6.852417 5.413539 7.692224 7.757666 4.694883 3.420125 6.943458 8.755107 7.931767 3.877517 2.161381 9.773490 9.039731 9.740236 9.905965 3.413135 1.084342 11.073747 2.156635 5.008771 5.660259 7.403452 7.768497 5.476837 4.743122 8.899406 7.398109 4.964151 2.479838 10.600665 9.368413 9.393153 10.816446 4.305779 0.000000 13.190678 3.134263 2.100485 2.154174 6.275787 5.231278 6.636494 4.474996 4.753231 7.699164 9.010809 5.678545 4.437024 5.137829 9.429284 9.998733 4.550847 5.239198 3.138561 4.963300 10.716122 11.226373 1.080748 11.533805 7.103132 6.653821 5.180098 4.636201 7.487310 7.934246 4.556859 5.719143 8.873927 9.925971 4.758078 5.888470 4.169418 5.446908 11.177187 12.030839 0.000000 C19H17ClN4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4864485 0.0943905 0.0875637 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.452260 0.000000 11.134421 1.363589 0.000000 12.547690 2.194254 2.261288 0.000000 9.325969 3.812772 4.965788 4.685994 0.000000 8.284859 2.526145 3.386534 4.363721 2.624212 0.000000 6.739301 3.838222 4.657656 5.839708 3.409180 1.557864 0.000000 9.019986 1.454985 2.461094 3.607988 3.444053 1.565449 2.512183 0.000000 8.901915 2.923462 3.208178 4.407170 3.492294 1.534869 2.590761 2.537669 0.000000 6.068227 5.109731 5.864191 6.927658 3.725968 2.599060 1.536196 3.925696 3.124538 0.000000 4.559415 6.336234 7.075076 8.281230 5.020395 3.921441 2.508315 5.015320 4.498320 1.509376 0.000000 8.802684 3.036506 4.132944 4.344546 1.154847 1.469854 2.436849 2.458566 2.470081 3.016183 4.391800 0.000000 10.052298 3.311995 3.461628 4.081014 3.514981 2.557040 3.805421 3.448648 1.396978 4.099463 5.558719 2.823507 0.000000 8.607149 3.713538 3.609624 5.299312 4.825579 2.537102 3.017922 3.237496 1.399327 3.461198 4.542684 3.755252 2.408024 0.000000 4.026773 6.956712 7.487520 8.982179 6.215520 4.681994 3.286487 5.644021 4.986387 2.525640 1.399672 5.448473 6.132863 4.622105 0.000000 4.027447 7.138783 8.038785 9.041361 5.343973 4.789045 3.383099 5.785074 5.613766 2.532165 1.398414 4.954465 6.602899 5.836748 2.404027 0.000000 10.837023 4.315402 4.058344 4.750677 4.843917 3.839999 4.954725 4.618794 2.425668 5.095282 6.467190 4.212030 1.395140 2.783956 6.838214 7.616989 0.000000 9.508466 4.629768 4.185214 5.830715 5.862230 3.823905 4.375628 4.461426 2.423965 4.593584 5.614144 4.883162 2.781066 1.392737 5.520177 6.959638 2.408327 0.000000 11.382158 1.345574 2.210821 1.326249 3.616685 3.315461 4.719938 2.523234 3.742288 5.862651 7.168730 3.227452 3.704874 4.769258 7.952607 7.838802 4.706927 5.582707 0.000000 10.591963 4.890164 4.391508 5.594200 5.876168 4.340519 5.190259 5.039936 2.807511 5.306443 6.495179 5.072921 2.417026 2.418695 6.575551 7.778303 1.393052 1.395473 5.562121 0.000000 2.734103 8.192512 8.730798 10.268817 7.427943 5.983980 4.513307 6.829349 6.362335 3.814431 2.434327 6.716562 7.525608 5.937107 1.393481 2.789474 8.211474 6.781996 9.206311 7.884128 0.000000 2.733451 8.349969 9.213259 10.322008 6.709138 6.069690 4.585457 6.948233 6.870622 3.819409 2.433856 6.319281 7.917899 6.934458 2.788788 1.394599 8.877538 8.009133 9.108069 8.922221 2.427555 0.000000 12.343200 2.095654 1.320147 1.362959 5.333083 4.318214 5.733364 3.493111 4.066563 6.859270 8.162620 4.724022 3.886989 4.632337 8.664513 9.080874 4.322118 5.003518 2.099787 4.867333 9.942438 10.311655 0.000000 1.770758 8.801087 9.503315 10.861750 7.618605 6.558080 5.027707 7.387758 7.168284 4.297525 2.788660 7.066919 8.298513 6.955784 2.395825 2.396358 9.117941 7.911921 9.707945 8.947926 1.391130 1.390246 10.682050 0.000000 6.598054 4.077947 5.088657 6.068039 3.404213 2.163820 1.093395 2.684448 3.508112 2.165617 2.757712 2.637892 4.634641 4.046370 3.695745 3.195007 5.879376 5.424573 4.831980 6.213612 4.719215 4.334949 6.121020 4.963196 0.000000 6.534268 4.023507 4.605392 6.148847 4.420759 2.158564 1.091682 2.681602 2.841180 2.164353 2.721215 3.370678 4.210061 2.767856 3.025446 3.756446 5.186418 4.099788 5.119954 5.147418 4.186782 4.747640 5.816773 4.903412 1.754951 0.000000 8.920071 2.078461 3.267061 3.996738 3.405001 2.190729 2.760298 1.089592 3.479966 4.203615 5.141138 2.640847 4.340077 4.236715 5.898979 5.666899 5.593801 5.512010 2.763380 6.094040 6.976119 6.779753 4.143403 7.346894 2.477465 3.055786 0.000000 8.750832 2.061106 2.543710 4.229346 4.442830 2.166751 2.672198 1.087894 2.815173 4.129402 5.023476 3.384102 3.929014 3.018191 5.393761 5.904347 4.909673 4.214497 3.337690 5.032654 6.509262 6.942943 3.788290 7.189114 2.945325 2.379889 1.774094 0.000000 6.525929 5.248354 5.790491 6.962086 4.147722 2.813714 2.160929 4.233815 2.753243 1.092630 2.139400 3.379421 3.624910 2.863909 2.685655 3.356537 4.390070 3.782074 6.045449 4.460009 4.052484 4.530058 6.761108 4.784302 3.063961 2.521155 4.749304 4.357399 0.000000 6.532552 5.324971 6.217864 6.936211 3.092049 2.853806 2.165554 4.259179 3.483825 1.093317 2.142016 2.699043 4.169665 4.144622 3.384977 2.658793 5.247867 5.224343 5.844713 5.704814 4.553339 4.038144 7.067217 4.790261 2.500204 3.065869 4.414278 4.704574 1.761929 0.000000 10.478017 3.330619 3.739552 3.744494 2.839879 2.768690 4.123319 3.609939 2.157366 4.415192 5.922687 2.463437 1.083842 3.396073 6.694683 6.795843 2.142501 3.864755 3.333329 3.391883 8.078269 8.164013 3.918289 8.708293 4.769767 4.734796 4.315847 4.335297 4.125385 4.229757 0.000000 7.850579 4.016995 3.981760 5.868347 5.253391 2.736466 2.721967 3.242752 2.159960 3.298222 4.092794 4.125971 3.395596 1.082902 3.974798 5.400804 3.866680 2.139781 5.218035 3.392704 5.202247 6.369546 5.166786 6.265472 3.692895 2.108711 4.129389 2.737987 2.863446 4.186214 4.301451 0.000000 4.876846 6.661712 7.009124 8.655815 6.358791 4.513975 3.326439 5.452530 4.519989 2.724103 2.152964 5.474691 5.667992 3.900086 1.084938 3.389588 6.209925 4.649065 7.737641 5.774501 2.142813 3.873713 8.198016 3.377622 3.988246 2.859681 5.892407 5.090254 2.503749 3.717119 6.372483 3.223973 0.000000 4.876679 6.998930 8.026916 8.767027 4.740748 4.712072 3.496853 5.712138 5.684903 2.736566 2.152438 4.562899 6.544619 6.156282 3.390109 1.084801 7.660112 7.327495 7.529518 8.011056 3.874254 2.143291 8.968073 3.377505 3.124206 4.127631 5.472754 6.018793 3.675958 2.448301 6.562636 5.853980 4.290358 0.000000 11.769212 4.961254 4.683989 4.951113 5.256309 4.702775 5.891065 5.447462 3.402661 5.963881 7.365061 4.824101 2.147649 3.867969 7.800430 8.455365 1.084061 3.394580 5.100247 2.153720 9.173946 9.743150 4.660141 10.042485 6.765439 6.208562 6.370109 5.837325 5.269507 5.976826 2.455973 4.950705 7.201992 8.419926 0.000000 9.503697 5.445869 4.881524 6.702594 6.862524 4.681333 5.008717 5.210981 3.401830 5.187397 5.989556 5.846251 3.865186 2.145425 5.639405 7.376991 3.393467 1.084151 6.489625 2.154669 6.778196 8.294095 5.751087 8.014640 6.052143 4.535262 6.244449 4.773827 4.348515 5.940873 4.948890 2.453268 4.652197 7.875502 4.295145 0.000000 11.264879 2.132308 3.237844 2.152205 3.059826 3.466499 4.749981 2.849664 4.189764 5.820246 7.094853 2.968851 4.154579 5.362119 8.030074 7.589510 5.298710 6.289207 1.078224 6.268365 9.248230 8.865442 3.156848 9.602668 4.673732 5.324810 2.739113 3.824209 6.149632 5.635054 3.575126 5.772055 7.955633 7.144243 5.646400 7.237856 0.000000 11.362099 5.837468 5.194962 6.333738 6.882982 5.424400 6.241958 6.078284 3.891573 6.282506 7.407208 6.126704 3.400904 3.401237 7.384567 8.711847 2.154041 2.155469 6.458195 1.084064 8.644365 9.813923 5.539696 9.763850 7.278650 6.149925 7.143161 6.022328 5.371535 6.680922 4.286557 4.285622 6.521656 8.982355 2.486636 2.485920 7.205496 0.000000 2.872599 8.811909 9.219687 10.905289 8.350800 6.711376 5.297169 7.483496 6.942722 4.682104 3.416092 7.571559 8.120424 6.320691 2.157451 3.872258 8.679396 7.021110 9.902972 8.188701 1.082792 3.407152 10.463927 2.154221 5.583629 4.804708 7.703115 7.038238 4.758141 5.499671 8.769738 5.521460 2.474691 4.957029 9.660886 6.848548 10.031428 8.861499 0.000000 2.871672 9.069535 10.016384 10.993535 7.192796 6.846055 5.405516 7.674508 7.753065 4.689140 3.415389 6.939263 8.755996 7.917256 3.871529 2.158249 9.771755 9.024293 9.740425 9.896960 3.407181 1.082748 11.078369 2.153282 5.001185 5.652978 7.385693 7.737120 5.467894 4.733546 8.909071 7.375990 4.956445 2.474816 10.601865 9.346843 9.399138 10.805366 4.299138 0.000000 13.183669 3.135969 2.098872 2.153946 6.323086 5.256226 6.651307 4.480127 4.793926 7.730938 9.029864 5.717309 4.495948 5.174360 9.439680 10.015059 4.622935 5.286190 3.141200 5.027586 10.717609 11.233412 1.078748 11.533351 7.107294 6.652167 5.175060 4.637141 7.532263 7.980834 4.612029 5.743454 8.886959 9.949413 4.836957 5.927919 4.169483 5.513612 11.171830 12.035527 0.000000 C19H17ClN4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4834863 0.0944316 0.0876957 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= 647 647 647 647 647 MxSgAt= 41 MxSgA2= 41. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2002.6440299340 41 41 41 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 -0.0467284572 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2003.3363022115 41 41 41 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 -0.0467526144 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2003.3937505972 41 41 41 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 -0.0468845791 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2003.4400424693 41 41 41 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 -0.0468480076 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2002.8811883606 41 41 41 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 -0.0468096408 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2002.8772476694 41 41 41 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 -0.0468154295 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2003.0682461796 41 41 41 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 -0.0468303862 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2003.0901936809 41 41 41 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 -0.0468320892 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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= 638 RedAO= T EigKep= 1.02D-06 NBF= 638 NBsUse= 636 1.00D-06 EigRej= 6.98D-07 NBFU= 636 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= 649 648 649 649 649 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1413.64780684859 -1413.77559410964 -0.127787261047 -1413.77275868076 0.002835428872 -1413.77712762962 -0.004368948857 -1413.77714893820 -0.000021308581 -1413.77718647619 -0.000037537984 -1413.77718895175 -0.000002475560 -1413.77718913025 -0.000000178506 -1413.77718918005 -0.000000049801 -1413.77718918456 -0.000000004505 -1413.77718918488 -0.000000000319 -1413.77718918462 0.000000000260 -1413.77718918486 -0.000000000244 -1413.77718918500 -0.000000000138 -1413.77718919 14 1.408305942174e+03 -7.312433631338e+03 2.487600460041e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605134511 LenY= 6604695605 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. -8.06732126e-01 7.38582874e-01 -1.16909749e+00 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 17 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000042640 -0.000020500 0.000045348 -0.001424348 -0.000618913 -0.001302512 -0.004807049 -0.003631832 -0.003074907 0.003716899 0.001596801 0.002575346 0.003952635 0.014329234 0.009450043 -0.000269562 -0.001251327 -0.000997547 0.000577744 -0.000147447 0.001150465 0.000940052 -0.000939132 0.001379949 -0.000021001 0.001629545 -0.001192037 -0.000480377 0.000148572 -0.000716032 0.000716737 -0.000128156 0.000538514 -0.003164694 -0.012620082 -0.008317179 0.000911415 0.000222766 0.001234418 -0.000501234 -0.000674935 -0.000683891 -0.000229992 -0.000619025 -0.000169540 -0.000089880 0.000687862 -0.000095811 0.000310614 0.000116170 0.000208158 -0.000189792 -0.000721995 0.000144712 0.001344472 -0.000162636 0.001143407 -0.000164043 -0.000557726 0.000103472 0.000197889 -0.001420570 0.000049710 0.000598737 0.001297883 0.000411980 -0.000698721 0.003574321 0.000292677 -0.002129568 0.000363412 -0.001406815 -0.000046245 0.000750320 -0.000675864 -0.000449321 -0.000601862 -0.000870597 0.000122790 0.001002035 -0.000627001 -0.000082305 -0.000885544 -0.000747116 0.000253916 -0.000933858 0.000669156 0.000557466 0.000719339 0.000799450 0.000356198 0.001059771 0.000216379 -0.000439973 0.000132597 -0.001150387 0.000472114 -0.001045584 0.000304573 0.000639404 0.000819800 0.000452175 0.000510027 0.000021973 0.001021820 -0.000523239 -0.000901026 -0.000459229 -0.000193026 0.001231535 0.000149368 -0.000005180 -0.000981154 0.000585510 -0.000607150 -0.000807306 -0.000436133 -0.000383907 0.001000538 -0.000241384 0.000678858 -0.001033863 0.000237351 0.014329234 0.002370571 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1413.77751793751 -1413.77752063052 -0.000002693011 -1413.77752063763 -0.000000007109 -1413.77752066757 -0.000000029942 -1413.77752067036 -0.000000002782 -1413.77752067089 -0.000000000537 -1413.77752067103 -0.000000000134 -1413.77752067085 0.000000000181 -1413.77752067099 -0.000000000140 -1413.77752067 9 1.408470484531e+03 -7.313146725131e+03 2.487846116406e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605134511 LenY= 6604695605 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) PT115499.500S Wed Aug 25 13:00:17 2021 -8.04390684e-01 7.32493817e-01 -1.13597089e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1413.7775207 4.256E-9 1.218E-5 -23.5560319,15.867071,7.6889609,4.8635563,-12.4955207,-6.6776352 C01 [X(C19H17Cl1N4)] 0.800218 0.9064385 1.0060029 -0.000001180 -0.000004106 -0.000001342 -0.000015158 0.000013928 0.000048171 0.000043511 0.000000795 -0.000022667 -0.000039131 0.000017224 0.000026667 -0.000023293 -0.000023537 -0.000013219 0.000002856 0.000014045 0.000005676 -0.000009721 0.000003289 -0.000010661 -0.000009533 0.000000630 0.000016405 -0.000000911 0.000000213 0.000012569 -0.000002395 -0.000002009 0.000003166 -0.000007010 -0.000010259 -0.000002413 0.000027913 0.000001392 0.000016802 -0.000002903 -0.000002889 -0.000013630 0.000007504 -0.000005495 0.000000073 0.000005085 0.000003147 0.000004195 -0.000001247 -0.000006281 0.000001135 -0.000002678 -0.000009852 -0.000004811 0.000004383 0.000004778 -0.000011596 0.000031252 0.000029352 -0.000046903 0.000005997 0.000001694 -0.000003609 -0.000003530 0.000005096 -0.000005801 -0.000004879 -0.000008064 0.000001548 -0.000014464 -0.000017604 -0.000007762 0.000007649 -0.000008689 0.000005542 -0.000001121 0.000001989 0.000004827 0.000002159 0.000004251 0.000001826 0.000001883 0.000005867 0.000012019 0.000001993 0.000009300 -0.000000686 -0.000002904 -0.000002625 -0.000005193 -0.000008278 -0.000005050 0.000004022 -0.000001369 -0.000005839 0.000001141 0.000005059 0.000000222 -0.000002429 0.000000106 -0.000001345 -0.000005575 -0.000007396 -0.000004853 0.000004578 -0.000000659 -0.000004807 -0.000005530 0.000007710 0.000000033 -0.000008096 -0.000003496 0.000007128 0.000009026 0.000004912 -0.000003272 -0.000010141 0.000005026 -0.000002289 -0.000003568 -0.000003218 -0.000005596 0.000006311 0.000001476 0.000010091 -0.000000065 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization fenbuconazole CONF74 water EM64L-G16RevC.01 117 C1[X(C19H17ClN4)] 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization fenbuconazole CONF74 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 4.5500000 4.5500000 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 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 1.0000000 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/censo_results/fenbuconazole/water/CONF74/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 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 24 3 8 19 23 19 23 12 7 8 9 12 10 25 26 27 28 13 14 11 29 30 15 16 17 31 18 32 21 33 22 34 20 35 20 36 37 38 24 39 24 40 41 1.7708 1.3636 1.455 1.3456 1.3201 1.3262 1.363 1.1548 1.5579 1.5654 1.5349 1.4699 1.5362 1.0934 1.0917 1.0896 1.0879 1.397 1.3993 1.5094 1.0926 1.0933 1.3997 1.3984 1.3951 1.0838 1.3927 1.0829 1.3935 1.0849 1.3946 1.0848 1.3931 1.0841 1.3955 1.0842 1.0782 1.0841 1.3911 1.0828 1.3902 1.0827 1.0787 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 3 3 8 2 19 7 7 7 8 8 9 6 6 6 10 10 25 2 2 2 6 6 27 6 6 13 7 7 7 11 11 29 10 10 15 9 9 17 9 9 18 11 11 21 11 11 22 13 13 20 14 14 20 2 2 4 17 17 18 15 15 24 16 16 24 3 3 4 1 1 21 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 8 19 19 23 23 8 9 12 9 12 12 10 25 26 25 26 26 6 27 28 27 28 28 13 14 14 11 29 30 29 30 30 15 16 16 17 31 31 18 32 32 21 33 33 22 34 34 20 35 35 20 36 36 4 37 37 18 38 38 24 39 39 24 40 40 4 41 41 21 22 22 121.6245 109.3815 128.5309 102.6689 102.6629 107.0915 113.7926 107.1552 109.8697 108.1488 110.5658 114.2818 108.1226 107.816 109.7375 109.7384 106.8645 113.4634 108.6856 107.4186 109.9051 108.1438 109.1241 121.3501 119.6183 118.8908 110.8894 109.4148 109.7371 109.5729 109.7389 107.4188 120.454 121.0613 118.4467 120.6287 120.3034 119.0652 120.4914 120.4223 119.0845 121.2746 119.5766 119.1487 121.2455 119.6438 119.1104 120.196 119.5281 120.2758 120.3324 119.515 120.1524 110.4196 122.8411 126.7321 119.4592 120.306 120.2348 118.7187 120.6935 120.5877 118.7454 120.6768 120.5777 114.862 121.7503 123.386 119.2127 119.2183 121.5688 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A72 A73 5 5 12 12 6 6 1 1 -1 -2 178.4628 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.7714 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 8 19 3 3 3 19 19 19 3 3 8 8 2 2 23 23 19 19 8 8 8 9 9 9 12 12 12 7 7 7 9 9 9 12 12 12 7 7 8 8 12 12 6 6 6 25 25 25 26 26 26 6 6 14 14 6 6 13 13 7 7 29 29 30 30 10 10 16 16 10 10 15 15 9 9 31 31 9 9 32 32 11 11 33 33 11 11 34 34 13 13 35 35 14 14 36 36 15 15 39 39 16 16 40 40 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 3 3 8 8 8 8 8 8 19 19 19 19 23 23 19 19 23 23 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 23 23 6 27 28 6 27 28 4 37 4 37 4 41 2 37 3 41 10 25 26 10 25 26 10 25 26 2 27 28 2 27 28 2 27 28 13 14 13 14 13 14 11 29 30 11 29 30 11 29 30 17 31 17 31 18 32 18 32 15 16 15 16 15 16 21 33 21 33 22 34 22 34 20 35 20 35 20 36 20 36 24 39 24 39 24 40 24 40 18 38 18 38 17 38 17 38 1 22 1 22 1 21 1 21 173.4536 0.636 -94.4009 143.0107 25.069 76.9277 -45.6607 -163.6025 -0.7629 -179.8508 -172.9411 7.971 -0.3227 179.2108 0.5238 179.5677 -0.114 -179.6389 179.9675 57.4555 -57.7464 -58.4194 179.0686 63.8667 64.1205 -58.3914 -173.5933 174.9833 -63.105 55.9285 50.934 172.8458 -68.1207 -69.8323 52.0795 171.113 141.8032 -42.5592 -98.1394 77.4982 21.1579 -163.2044 177.5286 56.5508 -61.073 -60.8434 178.1788 60.555 56.2983 -64.6794 177.6968 176.0304 -3.3658 0.3618 -179.0344 -176.2184 3.2945 -0.4733 179.0397 -83.8929 93.8294 36.9914 -145.2863 154.7097 -27.568 177.9506 -2.1773 0.1696 -179.9583 -177.9365 2.233 -0.1695 180.0 -0.0511 -179.9036 179.3525 -0.5 0.2755 -179.8501 -179.2439 0.6305 -0.1313 179.7315 179.9961 -0.1411 0.1314 -179.7622 179.9628 0.0691 -0.1529 179.9242 179.6984 -0.2245 0.0413 179.9643 -179.8323 0.0907 179.9313 0.0913 0.0683 -179.7716 -179.9313 -0.0913 -0.0376 179.8024 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00066 0.00251 0.00289 0.00504 0.00633 0.00690 0.00891 0.01581 0.01611 0.01711 0.01716 0.01736 0.01781 0.02000 0.02103 0.02224 0.02314 0.02445 0.02473 0.02582 0.02636 0.02642 0.02862 0.02887 0.02891 0.02912 0.03688 0.03814 0.03990 0.04300 0.04315 0.04518 0.05116 0.05652 0.05796 0.06510 0.06848 0.07257 0.07467 0.07588 0.07955 0.08437 0.08939 0.10756 0.10799 0.11161 0.11198 0.11429 0.11597 0.11807 0.11995 0.12094 0.12164 0.12491 0.12523 0.12920 0.13560 0.15000 0.17318 0.17799 0.17822 0.18441 0.18682 0.18848 0.19262 0.19362 0.19500 0.20222 0.20636 0.21794 0.22378 0.22869 0.24378 0.24813 0.25200 0.26003 0.28165 0.28821 0.29213 0.29466 0.30479 0.31816 0.32843 0.33113 0.33441 0.33917 0.34169 0.34421 0.34544 0.35135 0.35405 0.35568 0.35652 0.35655 0.35818 0.36001 0.36026 0.36144 0.36153 0.37124 0.37471 0.38527 0.40225 0.40893 0.40980 0.41703 0.41907 0.41986 0.46107 0.46220 0.46225 0.46425 0.49001 0.50144 0.50248 0.55031 1.20415 Angle between quadratic step and forces= 81.39 degrees. 1 2 3 0.00209905 0.00000302 0.00000000 0.00000183 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.34625 2.57681 2.74952 2.54277 2.49472 2.50625 2.57562 2.18234 2.94394 2.95827 2.90048 2.77762 2.90299 2.06622 2.06298 2.05903 2.05582 2.63991 2.64434 2.85231 2.06477 2.06607 2.64500 2.64262 2.63643 2.04816 2.63189 2.04639 2.63330 2.05024 2.63541 2.04998 2.63249 2.04858 2.63706 2.04875 2.03755 2.04858 2.62885 2.04618 2.62718 2.04610 2.03854 2.12275 1.90907 2.24329 1.79191 1.79181 1.86910 1.98605 1.87021 1.91759 1.88755 1.92974 1.99459 1.88709 1.88174 1.91528 1.91530 1.86514 1.98031 1.89692 1.87481 1.91821 1.88747 1.90458 2.11796 2.08773 2.07504 1.93538 1.90965 1.91527 1.91241 1.91530 1.87481 2.10232 2.11292 2.06728 2.10537 2.09969 2.07808 2.10297 2.10177 2.07842 2.11664 2.08701 2.07954 2.11613 2.08818 2.07887 2.09782 2.08616 2.09921 2.10020 2.08593 2.09706 1.92719 2.14398 2.21189 2.08496 2.09974 2.09849 2.07203 2.10650 2.10465 2.07250 2.10621 2.10448 2.00472 2.12494 2.15349 2.08065 2.08075 2.12178 3.11476 3.17251 3.02734 0.01110 -1.64761 2.49601 0.43754 1.34264 -0.79693 -2.85540 -0.01331 -3.13899 -3.01839 0.13912 -0.00563 3.12782 0.00914 3.13405 -0.00199 -3.13529 3.14102 1.00279 -1.00786 -1.01961 3.12534 1.11468 1.11911 -1.01912 -3.02977 3.05403 -1.10139 0.97614 0.88897 3.01673 -1.18893 -1.21880 0.90896 2.98648 2.47493 -0.74280 -1.71286 1.35260 0.36928 -2.84845 3.09846 0.98700 -1.06592 -1.06192 3.10981 1.05688 0.98259 -1.12887 3.10139 3.07231 -0.05874 0.00632 -3.12474 -3.07559 0.05750 -0.00826 3.12483 -1.46421 1.63763 0.64562 -2.53572 2.70019 -0.48115 3.10582 -0.03800 0.00296 -3.14087 -3.10558 0.03897 -0.00296 3.14159 -0.00089 -3.13991 3.13029 -0.00873 0.00481 -3.13898 -3.12840 0.01100 -0.00229 3.13691 3.14152 -0.00246 0.00229 -3.13744 3.14094 0.00121 -0.00267 3.14027 3.13633 -0.00392 0.00072 3.14097 -3.13867 0.00158 3.14039 0.00159 0.00119 -3.13761 -3.14039 -0.00159 -0.00066 3.13814 -0.00000 -0.00002 0.00001 0.00001 0.00002 0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00000 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00002 -0.00001 0.00028 0.00002 0.00031 0.00036 -0.00016 -0.00028 -0.00027 -0.00022 -0.00034 -0.00033 -0.00047 -0.00008 -0.00041 -0.00002 -0.00015 -0.00014 0.00035 -0.00006 -0.00012 -0.00013 -0.00003 -0.00002 -0.00002 -0.00008 -0.00007 -0.00007 -0.00008 -0.00006 -0.00006 -0.00026 -0.00014 -0.00014 -0.00024 -0.00011 -0.00012 -0.00025 -0.00013 -0.00013 -0.00000 0.00001 0.00000 0.00001 0.00002 0.00003 -0.00011 -0.00012 -0.00006 -0.00012 -0.00013 -0.00006 -0.00013 -0.00013 -0.00007 -0.00007 -0.00007 -0.00008 -0.00008 0.00005 0.00003 0.00006 0.00004 0.00352 0.00371 0.00350 0.00369 0.00346 0.00365 0.00019 0.00021 0.00000 0.00002 -0.00017 -0.00020 0.00001 -0.00002 0.00004 0.00003 0.00004 0.00003 -0.00001 -0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00000 0.00003 0.00001 -0.00004 -0.00002 -0.00003 -0.00001 0.00002 -0.00000 0.00002 0.00000 -0.00000 0.00002 -0.00001 0.00001 -0.00000 -0.00003 0.00002 0.00001 0.00005 0.00003 -0.00005 0.00003 -0.00006 0.00004 0.00001 0.00005 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00003 0.00000 0.00001 0.00003 -0.00001 0.00006 -0.00002 -0.00000 0.00001 0.00003 0.00001 -0.00004 0.00001 0.00004 0.00000 0.00003 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00006 0.00001 -0.00002 0.00001 0.00001 -0.00003 -0.00002 0.00005 -0.00000 -0.00004 0.00004 -0.00001 -0.00002 -0.00005 0.00003 0.00002 -0.00005 0.00002 0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00007 -0.00007 0.00005 -0.00005 -0.00001 0.00001 -0.00001 0.00000 0.00009 -0.00006 0.00001 -0.00001 -0.00001 -0.00003 -0.00011 0.00012 -0.00000 -0.00001 -0.00001 0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00003 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00002 -0.00001 0.00028 0.00002 0.00031 0.00036 -0.00016 -0.00028 -0.00027 -0.00022 -0.00034 -0.00033 -0.00047 -0.00008 -0.00041 -0.00002 -0.00015 -0.00014 0.00035 -0.00006 -0.00012 -0.00013 -0.00003 -0.00002 -0.00002 -0.00008 -0.00007 -0.00007 -0.00008 -0.00006 -0.00006 -0.00026 -0.00014 -0.00014 -0.00024 -0.00011 -0.00012 -0.00025 -0.00013 -0.00013 -0.00000 0.00001 0.00000 0.00001 0.00002 0.00003 -0.00011 -0.00012 -0.00006 -0.00012 -0.00013 -0.00006 -0.00013 -0.00013 -0.00007 -0.00007 -0.00007 -0.00008 -0.00008 0.00005 0.00003 0.00006 0.00004 0.00352 0.00371 0.00350 0.00369 0.00346 0.00365 0.00019 0.00021 0.00000 0.00002 -0.00017 -0.00020 0.00001 -0.00002 0.00004 0.00003 0.00004 0.00003 -0.00001 -0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00000 0.00003 0.00001 -0.00004 -0.00002 -0.00003 -0.00001 0.00002 -0.00000 0.00002 0.00000 -0.00000 0.00002 -0.00001 0.00001 3.34624 2.57678 2.74954 2.54277 2.49476 2.50627 2.57557 2.18237 2.94388 2.95831 2.90049 2.77768 2.90298 2.06622 2.06299 2.05904 2.05582 2.63994 2.64435 2.85232 2.06480 2.06606 2.64506 2.64259 2.63643 2.04817 2.63192 2.04639 2.63326 2.05025 2.63545 2.04998 2.63251 2.04859 2.63706 2.04876 2.03755 2.04859 2.62891 2.04619 2.62717 2.04610 2.03855 2.12272 1.90905 2.24334 1.79191 1.79177 1.86914 1.98604 1.87019 1.91754 1.88758 1.92976 1.99455 1.88711 1.88177 1.91528 1.91532 1.86512 1.98030 1.89699 1.87474 1.91826 1.88742 1.90457 2.11797 2.08772 2.07504 1.93548 1.90959 1.91528 1.91240 1.91530 1.87479 2.10221 2.11304 2.06728 2.10536 2.09968 2.07810 2.10297 2.10176 2.07842 2.11664 2.08698 2.07956 2.11613 2.08817 2.07888 2.09782 2.08617 2.09920 2.10019 2.08593 2.09706 1.92722 2.14396 2.21188 2.08496 2.09973 2.09849 2.07204 2.10651 2.10463 2.07250 2.10621 2.10447 2.00474 2.12491 2.15350 2.08065 2.08077 2.12177 3.11504 3.17253 3.02765 0.01146 -1.64776 2.49573 0.43727 1.34242 -0.79727 -2.85573 -0.01378 -3.13907 -3.01880 0.13910 -0.00578 3.12768 0.00949 3.13399 -0.00211 -3.13542 3.14099 1.00277 -1.00788 -1.01969 3.12527 1.11462 1.11904 -1.01919 -3.02984 3.05377 -1.10153 0.97599 0.88873 3.01661 -1.18905 -1.21906 0.90883 2.98635 2.47493 -0.74279 -1.71285 1.35261 0.36929 -2.84842 3.09834 0.98688 -1.06598 -1.06204 3.10968 1.05682 0.98246 -1.12900 3.10132 3.07224 -0.05881 0.00624 -3.12482 -3.07554 0.05753 -0.00820 3.12487 -1.46068 1.64134 0.64912 -2.53204 2.70365 -0.47751 3.10601 -0.03779 0.00296 -3.14084 -3.10575 0.03878 -0.00295 3.14157 -0.00086 -3.13988 3.13033 -0.00870 0.00480 -3.13899 -3.12838 0.01101 -0.00230 3.13689 3.14150 -0.00250 0.00228 -3.13746 3.14095 0.00122 -0.00265 3.14027 3.13636 -0.00391 0.00069 3.14095 -3.13869 0.00158 3.14041 0.00159 0.00121 -3.13760 -3.14040 -0.00158 -0.00066 3.13816 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000006 0.010282 0.002099 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.345199e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 2003.0901936809 41 41 41 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 -0.0468320892 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 10.452260 0.000000 11.134421 1.363589 0.000000 12.547690 2.194254 2.261288 0.000000 9.325969 3.812772 4.965788 4.685994 0.000000 8.284859 2.526145 3.386534 4.363721 2.624212 0.000000 6.739301 3.838222 4.657656 5.839708 3.409180 1.557864 0.000000 9.019986 1.454985 2.461094 3.607988 3.444053 1.565449 2.512183 0.000000 8.901915 2.923462 3.208178 4.407170 3.492294 1.534869 2.590761 2.537669 0.000000 6.068227 5.109731 5.864191 6.927658 3.725968 2.599060 1.536196 3.925696 3.124538 0.000000 4.559415 6.336234 7.075076 8.281230 5.020395 3.921441 2.508315 5.015320 4.498320 1.509376 0.000000 8.802684 3.036506 4.132944 4.344546 1.154847 1.469854 2.436849 2.458566 2.470081 3.016183 4.391800 0.000000 10.052298 3.311995 3.461628 4.081014 3.514981 2.557040 3.805421 3.448648 1.396978 4.099463 5.558719 2.823507 0.000000 8.607149 3.713538 3.609624 5.299312 4.825579 2.537102 3.017922 3.237496 1.399327 3.461198 4.542684 3.755252 2.408024 0.000000 4.026773 6.956712 7.487520 8.982179 6.215520 4.681994 3.286487 5.644021 4.986387 2.525640 1.399672 5.448473 6.132863 4.622105 0.000000 4.027447 7.138783 8.038785 9.041361 5.343973 4.789045 3.383099 5.785074 5.613766 2.532165 1.398414 4.954465 6.602899 5.836748 2.404027 0.000000 10.837023 4.315402 4.058344 4.750677 4.843917 3.839999 4.954725 4.618794 2.425668 5.095282 6.467190 4.212030 1.395140 2.783956 6.838214 7.616989 0.000000 9.508466 4.629768 4.185214 5.830715 5.862230 3.823905 4.375628 4.461426 2.423965 4.593584 5.614144 4.883162 2.781066 1.392737 5.520177 6.959638 2.408327 0.000000 11.382158 1.345574 2.210821 1.326249 3.616685 3.315461 4.719938 2.523234 3.742288 5.862651 7.168730 3.227452 3.704874 4.769258 7.952607 7.838802 4.706927 5.582707 0.000000 10.591963 4.890164 4.391508 5.594200 5.876168 4.340519 5.190259 5.039936 2.807511 5.306443 6.495179 5.072921 2.417026 2.418695 6.575551 7.778303 1.393052 1.395473 5.562121 0.000000 2.734103 8.192512 8.730798 10.268817 7.427943 5.983980 4.513307 6.829349 6.362335 3.814431 2.434327 6.716562 7.525608 5.937107 1.393481 2.789474 8.211474 6.781996 9.206311 7.884128 0.000000 2.733451 8.349969 9.213259 10.322008 6.709138 6.069690 4.585457 6.948233 6.870622 3.819409 2.433856 6.319281 7.917899 6.934458 2.788788 1.394599 8.877538 8.009133 9.108069 8.922221 2.427555 0.000000 12.343200 2.095654 1.320147 1.362959 5.333083 4.318214 5.733364 3.493111 4.066563 6.859270 8.162620 4.724022 3.886989 4.632337 8.664513 9.080874 4.322118 5.003518 2.099787 4.867333 9.942438 10.311655 0.000000 1.770758 8.801087 9.503315 10.861750 7.618605 6.558080 5.027707 7.387758 7.168284 4.297525 2.788660 7.066919 8.298513 6.955784 2.395825 2.396358 9.117941 7.911921 9.707945 8.947926 1.391130 1.390246 10.682050 0.000000 6.598054 4.077947 5.088657 6.068039 3.404213 2.163820 1.093395 2.684448 3.508112 2.165617 2.757712 2.637892 4.634641 4.046370 3.695745 3.195007 5.879376 5.424573 4.831980 6.213612 4.719215 4.334949 6.121020 4.963196 0.000000 6.534268 4.023507 4.605392 6.148847 4.420759 2.158564 1.091682 2.681602 2.841180 2.164353 2.721215 3.370678 4.210061 2.767856 3.025446 3.756446 5.186418 4.099788 5.119954 5.147418 4.186782 4.747640 5.816773 4.903412 1.754951 0.000000 8.920071 2.078461 3.267061 3.996738 3.405001 2.190729 2.760298 1.089592 3.479966 4.203615 5.141138 2.640847 4.340077 4.236715 5.898979 5.666899 5.593801 5.512010 2.763380 6.094040 6.976119 6.779753 4.143403 7.346894 2.477465 3.055786 0.000000 8.750832 2.061106 2.543710 4.229346 4.442830 2.166751 2.672198 1.087894 2.815173 4.129402 5.023476 3.384102 3.929014 3.018191 5.393761 5.904347 4.909673 4.214497 3.337690 5.032654 6.509262 6.942943 3.788290 7.189114 2.945325 2.379889 1.774094 0.000000 6.525929 5.248354 5.790491 6.962086 4.147722 2.813714 2.160929 4.233815 2.753243 1.092630 2.139400 3.379421 3.624910 2.863909 2.685655 3.356537 4.390070 3.782074 6.045449 4.460009 4.052484 4.530058 6.761108 4.784302 3.063961 2.521155 4.749304 4.357399 0.000000 6.532552 5.324971 6.217864 6.936211 3.092049 2.853806 2.165554 4.259179 3.483825 1.093317 2.142016 2.699043 4.169665 4.144622 3.384977 2.658793 5.247867 5.224343 5.844713 5.704814 4.553339 4.038144 7.067217 4.790261 2.500204 3.065869 4.414278 4.704574 1.761929 0.000000 10.478017 3.330619 3.739552 3.744494 2.839879 2.768690 4.123319 3.609939 2.157366 4.415192 5.922687 2.463437 1.083842 3.396073 6.694683 6.795843 2.142501 3.864755 3.333329 3.391883 8.078269 8.164013 3.918289 8.708293 4.769767 4.734796 4.315847 4.335297 4.125385 4.229757 0.000000 7.850579 4.016995 3.981760 5.868347 5.253391 2.736466 2.721967 3.242752 2.159960 3.298222 4.092794 4.125971 3.395596 1.082902 3.974798 5.400804 3.866680 2.139781 5.218035 3.392704 5.202247 6.369546 5.166786 6.265472 3.692895 2.108711 4.129389 2.737987 2.863446 4.186214 4.301451 0.000000 4.876846 6.661712 7.009124 8.655815 6.358791 4.513975 3.326439 5.452530 4.519989 2.724103 2.152964 5.474691 5.667992 3.900086 1.084938 3.389588 6.209925 4.649065 7.737641 5.774501 2.142813 3.873713 8.198016 3.377622 3.988246 2.859681 5.892407 5.090254 2.503749 3.717119 6.372483 3.223973 0.000000 4.876679 6.998930 8.026916 8.767027 4.740748 4.712072 3.496853 5.712138 5.684903 2.736566 2.152438 4.562899 6.544619 6.156282 3.390109 1.084801 7.660112 7.327495 7.529518 8.011056 3.874254 2.143291 8.968073 3.377505 3.124206 4.127631 5.472754 6.018793 3.675958 2.448301 6.562636 5.853980 4.290358 0.000000 11.769212 4.961254 4.683989 4.951113 5.256309 4.702775 5.891065 5.447462 3.402661 5.963881 7.365061 4.824101 2.147649 3.867969 7.800430 8.455365 1.084061 3.394580 5.100247 2.153720 9.173946 9.743150 4.660141 10.042485 6.765439 6.208562 6.370109 5.837325 5.269507 5.976826 2.455973 4.950705 7.201992 8.419926 0.000000 9.503697 5.445869 4.881524 6.702594 6.862524 4.681333 5.008717 5.210981 3.401830 5.187397 5.989556 5.846251 3.865186 2.145425 5.639405 7.376991 3.393467 1.084151 6.489625 2.154669 6.778196 8.294095 5.751087 8.014640 6.052143 4.535262 6.244449 4.773827 4.348515 5.940873 4.948890 2.453268 4.652197 7.875502 4.295145 0.000000 11.264879 2.132308 3.237844 2.152205 3.059826 3.466499 4.749981 2.849664 4.189764 5.820246 7.094853 2.968851 4.154579 5.362119 8.030074 7.589510 5.298710 6.289207 1.078224 6.268365 9.248230 8.865442 3.156848 9.602668 4.673732 5.324810 2.739113 3.824209 6.149632 5.635054 3.575126 5.772055 7.955633 7.144243 5.646400 7.237856 0.000000 11.362099 5.837468 5.194962 6.333738 6.882982 5.424400 6.241958 6.078284 3.891573 6.282506 7.407208 6.126704 3.400904 3.401237 7.384567 8.711847 2.154041 2.155469 6.458195 1.084064 8.644365 9.813923 5.539696 9.763850 7.278650 6.149925 7.143161 6.022328 5.371535 6.680922 4.286557 4.285622 6.521656 8.982355 2.486636 2.485920 7.205496 0.000000 2.872599 8.811909 9.219687 10.905289 8.350800 6.711376 5.297169 7.483496 6.942722 4.682104 3.416092 7.571559 8.120424 6.320691 2.157451 3.872258 8.679396 7.021110 9.902972 8.188701 1.082792 3.407152 10.463927 2.154221 5.583629 4.804708 7.703115 7.038238 4.758141 5.499671 8.769738 5.521460 2.474691 4.957029 9.660886 6.848548 10.031428 8.861499 0.000000 2.871672 9.069535 10.016384 10.993535 7.192796 6.846055 5.405516 7.674508 7.753065 4.689140 3.415389 6.939263 8.755996 7.917256 3.871529 2.158249 9.771755 9.024293 9.740425 9.896960 3.407181 1.082748 11.078369 2.153282 5.001185 5.652978 7.385693 7.737120 5.467894 4.733546 8.909071 7.375990 4.956445 2.474816 10.601865 9.346843 9.399138 10.805366 4.299138 0.000000 13.183669 3.135969 2.098872 2.153946 6.323086 5.256226 6.651307 4.480127 4.793926 7.730938 9.029864 5.717309 4.495948 5.174360 9.439680 10.015059 4.622935 5.286190 3.141200 5.027586 10.717609 11.233412 1.078748 11.533351 7.107294 6.652167 5.175060 4.637141 7.532263 7.980834 4.612029 5.743454 8.886959 9.949413 4.836957 5.927919 4.169483 5.513612 11.171830 12.035527 0.000000 C19H17ClN4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4834863 0.0944316 0.0876957 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= 638 RedAO= T EigKep= 1.02D-06 NBF= 638 NBsUse= 636 1.00D-06 EigRej= 6.98D-07 NBFU= 636 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= 649 649 649 649 649 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1413.77752067099 -1413.77752067102 -0.000000000034 -1413.77752067 2 1.408470484909e+03 -7.313146726085e+03 2.487846116982e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605134511 LenY= 6604695605 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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. 12702 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 6606028800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 123 IRICut= 307 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 4.82D-14 1.00D-09 XBig12= 2.87D+02 7.24D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 4.82D-14 1.00D-09 XBig12= 5.08D+01 9.50D-01. 123 vectors produced by pass 2 Test12= 4.82D-14 1.00D-09 XBig12= 6.06D-01 5.57D-02. 123 vectors produced by pass 3 Test12= 4.82D-14 1.00D-09 XBig12= 2.29D-03 3.08D-03. 123 vectors produced by pass 4 Test12= 4.82D-14 1.00D-09 XBig12= 6.18D-06 2.52D-04. 120 vectors produced by pass 5 Test12= 4.82D-14 1.00D-09 XBig12= 1.17D-08 1.14D-05. 50 vectors produced by pass 6 Test12= 4.82D-14 1.00D-09 XBig12= 1.71D-11 3.11D-07. 5 vectors produced by pass 7 Test12= 4.82D-14 1.00D-09 XBig12= 2.43D-14 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 790 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 360.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 409.144 21.496 365.429 48.048 -55.103 305.773 421.358 22.733 393.095 59.600 -69.257 336.298 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT154145.600S Wed Aug 25 15:41:37 2021 -8.04390470e-01 7.32494095e-01 -1.13597089e+00 4.09143981e+02 2.14956566e+01 3.65429439e+02 4.80483641e+01 -5.51032456e+01 3.05773394e+02 -7.4564 -1.1217 0.0017 0.0019 0.0022 9.0024 18.4559 20.8050 26.6429 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.3822 19.6325 26.5371 33.9977 51.3202 64.6477 80.1625 90.1159 118.1103 120.3344 137.2045 171.8559 202.1396 236.0380 252.2587 269.1746 277.8207 355.8778 368.3448 384.3698 390.0724 410.8931 413.6406 418.3035 441.6186 447.2314 528.9896 535.3124 622.4789 632.3724 635.7492 644.1238 660.4302 686.0205 690.3313 707.8803 712.1375 733.7299 760.0989 778.5681 787.6827 823.9301 835.1263 856.5936 858.8010 866.5632 890.2076 908.0445 913.5288 932.6071 964.3015 985.5856 989.7636 996.3346 998.4027 1014.6637 1015.3768 1026.0211 1028.5440 1041.4172 1064.4310 1069.5556 1090.4156 1091.2113 1122.2405 1128.4007 1137.6649 1179.6919 1184.1634 1191.7916 1201.9650 1213.0814 1228.4921 1235.0654 1261.8230 1287.0409 1316.6309 1320.3057 1322.4370 1325.1534 1343.4989 1358.8115 1364.4847 1378.2480 1394.6365 1401.9929 1432.6744 1463.0062 1474.1688 1476.9788 1485.3294 1495.9954 1514.9110 1524.5797 1538.6629 1611.8057 1620.2566 1627.4365 1638.6616 2303.6972 3044.0138 3054.2362 3084.2971 3099.3723 3105.6874 3162.0932 3168.6715 3170.0088 3172.3265 3175.5956 3183.3341 3190.9422 3196.7242 3199.7230 3200.7437 3261.2920 3271.3715 3.8911 6.2121 6.3679 7.7724 4.1777 5.8416 6.0789 4.6020 7.7134 8.5901 7.8350 5.0447 5.6570 5.2481 2.7220 4.7831 5.1959 4.5966 3.6946 3.9658 3.8508 3.2618 2.8979 2.9381 6.5755 5.3527 2.9856 3.2843 6.4573 5.9821 5.2398 6.8700 4.4255 3.5659 4.4785 2.2757 2.6376 4.3141 2.9907 1.4450 2.2534 2.3811 1.2506 1.2609 2.3863 2.2435 1.4390 1.4286 6.9434 1.4799 1.3989 1.3729 2.8891 1.3847 2.7836 1.5223 3.8104 4.3326 4.8168 3.0480 2.4328 3.2392 2.8666 2.5727 1.8401 1.9367 1.4999 1.1873 2.3821 1.4349 1.1242 1.1393 2.8308 1.7779 2.3092 2.2527 3.1864 1.3936 2.1223 2.5028 2.1863 1.5188 1.3828 1.3350 2.1478 1.3599 2.5145 1.7968 2.1861 1.1005 1.5881 1.0969 2.3131 2.1144 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AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 25-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C19H17ClN4)] 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/fenbuconazole/water/CONF74/op #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 fenbuconazole CONF74 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 4.5500000 4.5500000 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 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 1.0000000 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 662 A 638 A 638 1017 662 88 88 2003.0901936809 41 41 41 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 -0.0468320892 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 10.452260 0.000000 11.134421 1.363589 0.000000 12.547690 2.194254 2.261288 0.000000 9.325969 3.812772 4.965788 4.685994 0.000000 8.284859 2.526145 3.386534 4.363721 2.624212 0.000000 6.739301 3.838222 4.657656 5.839708 3.409180 1.557864 0.000000 9.019986 1.454985 2.461094 3.607988 3.444053 1.565449 2.512183 0.000000 8.901915 2.923462 3.208178 4.407170 3.492294 1.534869 2.590761 2.537669 0.000000 6.068227 5.109731 5.864191 6.927658 3.725968 2.599060 1.536196 3.925696 3.124538 0.000000 4.559415 6.336234 7.075076 8.281230 5.020395 3.921441 2.508315 5.015320 4.498320 1.509376 0.000000 8.802684 3.036506 4.132944 4.344546 1.154847 1.469854 2.436849 2.458566 2.470081 3.016183 4.391800 0.000000 10.052298 3.311995 3.461628 4.081014 3.514981 2.557040 3.805421 3.448648 1.396978 4.099463 5.558719 2.823507 0.000000 8.607149 3.713538 3.609624 5.299312 4.825579 2.537102 3.017922 3.237496 1.399327 3.461198 4.542684 3.755252 2.408024 0.000000 4.026773 6.956712 7.487520 8.982179 6.215520 4.681994 3.286487 5.644021 4.986387 2.525640 1.399672 5.448473 6.132863 4.622105 0.000000 4.027447 7.138783 8.038785 9.041361 5.343973 4.789045 3.383099 5.785074 5.613766 2.532165 1.398414 4.954465 6.602899 5.836748 2.404027 0.000000 10.837023 4.315402 4.058344 4.750677 4.843917 3.839999 4.954725 4.618794 2.425668 5.095282 6.467190 4.212030 1.395140 2.783956 6.838214 7.616989 0.000000 9.508466 4.629768 4.185214 5.830715 5.862230 3.823905 4.375628 4.461426 2.423965 4.593584 5.614144 4.883162 2.781066 1.392737 5.520177 6.959638 2.408327 0.000000 11.382158 1.345574 2.210821 1.326249 3.616685 3.315461 4.719938 2.523234 3.742288 5.862651 7.168730 3.227452 3.704874 4.769258 7.952607 7.838802 4.706927 5.582707 0.000000 10.591963 4.890164 4.391508 5.594200 5.876168 4.340519 5.190259 5.039936 2.807511 5.306443 6.495179 5.072921 2.417026 2.418695 6.575551 7.778303 1.393052 1.395473 5.562121 0.000000 2.734103 8.192512 8.730798 10.268817 7.427943 5.983980 4.513307 6.829349 6.362335 3.814431 2.434327 6.716562 7.525608 5.937107 1.393481 2.789474 8.211474 6.781996 9.206311 7.884128 0.000000 2.733451 8.349969 9.213259 10.322008 6.709138 6.069690 4.585457 6.948233 6.870622 3.819409 2.433856 6.319281 7.917899 6.934458 2.788788 1.394599 8.877538 8.009133 9.108069 8.922221 2.427555 0.000000 12.343200 2.095654 1.320147 1.362959 5.333083 4.318214 5.733364 3.493111 4.066563 6.859270 8.162620 4.724022 3.886989 4.632337 8.664513 9.080874 4.322118 5.003518 2.099787 4.867333 9.942438 10.311655 0.000000 1.770758 8.801087 9.503315 10.861750 7.618605 6.558080 5.027707 7.387758 7.168284 4.297525 2.788660 7.066919 8.298513 6.955784 2.395825 2.396358 9.117941 7.911921 9.707945 8.947926 1.391130 1.390246 10.682050 0.000000 6.598054 4.077947 5.088657 6.068039 3.404213 2.163820 1.093395 2.684448 3.508112 2.165617 2.757712 2.637892 4.634641 4.046370 3.695745 3.195007 5.879376 5.424573 4.831980 6.213612 4.719215 4.334949 6.121020 4.963196 0.000000 6.534268 4.023507 4.605392 6.148847 4.420759 2.158564 1.091682 2.681602 2.841180 2.164353 2.721215 3.370678 4.210061 2.767856 3.025446 3.756446 5.186418 4.099788 5.119954 5.147418 4.186782 4.747640 5.816773 4.903412 1.754951 0.000000 8.920071 2.078461 3.267061 3.996738 3.405001 2.190729 2.760298 1.089592 3.479966 4.203615 5.141138 2.640847 4.340077 4.236715 5.898979 5.666899 5.593801 5.512010 2.763380 6.094040 6.976119 6.779753 4.143403 7.346894 2.477465 3.055786 0.000000 8.750832 2.061106 2.543710 4.229346 4.442830 2.166751 2.672198 1.087894 2.815173 4.129402 5.023476 3.384102 3.929014 3.018191 5.393761 5.904347 4.909673 4.214497 3.337690 5.032654 6.509262 6.942943 3.788290 7.189114 2.945325 2.379889 1.774094 0.000000 6.525929 5.248354 5.790491 6.962086 4.147722 2.813714 2.160929 4.233815 2.753243 1.092630 2.139400 3.379421 3.624910 2.863909 2.685655 3.356537 4.390070 3.782074 6.045449 4.460009 4.052484 4.530058 6.761108 4.784302 3.063961 2.521155 4.749304 4.357399 0.000000 6.532552 5.324971 6.217864 6.936211 3.092049 2.853806 2.165554 4.259179 3.483825 1.093317 2.142016 2.699043 4.169665 4.144622 3.384977 2.658793 5.247867 5.224343 5.844713 5.704814 4.553339 4.038144 7.067217 4.790261 2.500204 3.065869 4.414278 4.704574 1.761929 0.000000 10.478017 3.330619 3.739552 3.744494 2.839879 2.768690 4.123319 3.609939 2.157366 4.415192 5.922687 2.463437 1.083842 3.396073 6.694683 6.795843 2.142501 3.864755 3.333329 3.391883 8.078269 8.164013 3.918289 8.708293 4.769767 4.734796 4.315847 4.335297 4.125385 4.229757 0.000000 7.850579 4.016995 3.981760 5.868347 5.253391 2.736466 2.721967 3.242752 2.159960 3.298222 4.092794 4.125971 3.395596 1.082902 3.974798 5.400804 3.866680 2.139781 5.218035 3.392704 5.202247 6.369546 5.166786 6.265472 3.692895 2.108711 4.129389 2.737987 2.863446 4.186214 4.301451 0.000000 4.876846 6.661712 7.009124 8.655815 6.358791 4.513975 3.326439 5.452530 4.519989 2.724103 2.152964 5.474691 5.667992 3.900086 1.084938 3.389588 6.209925 4.649065 7.737641 5.774501 2.142813 3.873713 8.198016 3.377622 3.988246 2.859681 5.892407 5.090254 2.503749 3.717119 6.372483 3.223973 0.000000 4.876679 6.998930 8.026916 8.767027 4.740748 4.712072 3.496853 5.712138 5.684903 2.736566 2.152438 4.562899 6.544619 6.156282 3.390109 1.084801 7.660112 7.327495 7.529518 8.011056 3.874254 2.143291 8.968073 3.377505 3.124206 4.127631 5.472754 6.018793 3.675958 2.448301 6.562636 5.853980 4.290358 0.000000 11.769212 4.961254 4.683989 4.951113 5.256309 4.702775 5.891065 5.447462 3.402661 5.963881 7.365061 4.824101 2.147649 3.867969 7.800430 8.455365 1.084061 3.394580 5.100247 2.153720 9.173946 9.743150 4.660141 10.042485 6.765439 6.208562 6.370109 5.837325 5.269507 5.976826 2.455973 4.950705 7.201992 8.419926 0.000000 9.503697 5.445869 4.881524 6.702594 6.862524 4.681333 5.008717 5.210981 3.401830 5.187397 5.989556 5.846251 3.865186 2.145425 5.639405 7.376991 3.393467 1.084151 6.489625 2.154669 6.778196 8.294095 5.751087 8.014640 6.052143 4.535262 6.244449 4.773827 4.348515 5.940873 4.948890 2.453268 4.652197 7.875502 4.295145 0.000000 11.264879 2.132308 3.237844 2.152205 3.059826 3.466499 4.749981 2.849664 4.189764 5.820246 7.094853 2.968851 4.154579 5.362119 8.030074 7.589510 5.298710 6.289207 1.078224 6.268365 9.248230 8.865442 3.156848 9.602668 4.673732 5.324810 2.739113 3.824209 6.149632 5.635054 3.575126 5.772055 7.955633 7.144243 5.646400 7.237856 0.000000 11.362099 5.837468 5.194962 6.333738 6.882982 5.424400 6.241958 6.078284 3.891573 6.282506 7.407208 6.126704 3.400904 3.401237 7.384567 8.711847 2.154041 2.155469 6.458195 1.084064 8.644365 9.813923 5.539696 9.763850 7.278650 6.149925 7.143161 6.022328 5.371535 6.680922 4.286557 4.285622 6.521656 8.982355 2.486636 2.485920 7.205496 0.000000 2.872599 8.811909 9.219687 10.905289 8.350800 6.711376 5.297169 7.483496 6.942722 4.682104 3.416092 7.571559 8.120424 6.320691 2.157451 3.872258 8.679396 7.021110 9.902972 8.188701 1.082792 3.407152 10.463927 2.154221 5.583629 4.804708 7.703115 7.038238 4.758141 5.499671 8.769738 5.521460 2.474691 4.957029 9.660886 6.848548 10.031428 8.861499 0.000000 2.871672 9.069535 10.016384 10.993535 7.192796 6.846055 5.405516 7.674508 7.753065 4.689140 3.415389 6.939263 8.755996 7.917256 3.871529 2.158249 9.771755 9.024293 9.740425 9.896960 3.407181 1.082748 11.078369 2.153282 5.001185 5.652978 7.385693 7.737120 5.467894 4.733546 8.909071 7.375990 4.956445 2.474816 10.601865 9.346843 9.399138 10.805366 4.299138 0.000000 13.183669 3.135969 2.098872 2.153946 6.323086 5.256226 6.651307 4.480127 4.793926 7.730938 9.029864 5.717309 4.495948 5.174360 9.439680 10.015059 4.622935 5.286190 3.141200 5.027586 10.717609 11.233412 1.078748 11.533351 7.107294 6.652167 5.175060 4.637141 7.532263 7.980834 4.612029 5.743454 8.886959 9.949413 4.836957 5.927919 4.169483 5.513612 11.171830 12.035527 0.000000 C19H17ClN4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4834863 0.0944316 0.0876957 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= 638 RedAO= T EigKep= 1.02D-06 NBF= 638 NBsUse= 636 1.00D-06 EigRej= 6.98D-07 NBFU= 636 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= 649 649 649 649 649 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1413.77752067089 -1413.77752067 1 1.408470484741e+03 -7.313146724749e+03 2.487846115815e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605134511 LenY= 6604695605 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. PT1435.700S Wed Aug 25 15:43:15 2021 GINC-COPERNICIO PAULAPLA 25-Aug-2021 0 Wavefunction fenbuconazoleCONF74 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1413.7775207 RMSD=4.826e-09 Dipole=0.8002179,0.9064388,1.0060027 Quadrupole=-23.5560318,15.8670716,7.6889601,4.8635535,-12.49552,-6.6776356 PG=C01 [X(C19H17Cl1N4)] 0 6.1219445709 -1.6699167055 3.0033993896 0 -3.7603074995 0.3505858176 0.2632533608 0 -4.1303736932 1.6621935306 0.217301763 0 -5.6324477657 0.377240276 -0.880919543 0 -1.9057836736 -2.3445080549 -1.6949197325 0 -1.3549659695 -0.2194709263 -0.2571070704 0 -0.0333730451 -0.5345005791 0.5051845024 0 -2.480650842 -0.0620393554 0.8193124473 0 -1.2829004126 1.0442391651 -1.1252457773 0 1.1905735232 -0.7232867317 -0.4037777605 0 2.4361462254 -0.9643724155 0.413927395 0 -1.6707834121 -1.3948012598 -1.0813213896 0 -1.90485415 1.1041132076 -2.3747002217 0 -0.660548145 2.192995015 -0.6240943989 0 3.1593903192 0.1126622905 0.9392803557 0 2.8685095969 -2.2621278897 0.7045359856 0 -1.8999365678 2.2865080434 -3.11519556 0 -0.6534766318 3.3728376175 -1.364120529 0 -4.6626889056 -0.391633213 -0.404121164 0 -1.272911477 3.42481097 -2.6134984393 0 4.2874285569 -0.0911873782 1.7315956795 0 3.9946148538 -2.4893944076 1.4951955194 0 -5.2550329485 1.6217008826 -0.4728363898 0 4.6892268939 -1.3957999049 1.999525707 0 -0.192117045 -1.4362728615 1.1027798707 0 0.15050407 0.2817897821 1.206346761 0 -2.6185097074 -1.002392623 1.3521742703 0 -2.1696236147 0.7052462594 1.5250378064 0 1.3250667389 0.1678234479 -1.0215754476 0 1.0227565264 -1.5670430273 -1.078503947 0 -2.40724309 0.2324523257 -2.7778453872 0 -0.184440337 2.1787462713 0.3484255738 0 2.8397729791 1.1272710502 0.7259618118 0 2.3224033212 -3.11116284 0.3074216107 0 -2.3894163776 2.3134242683 -4.0820842931 0 -0.1645232576 4.2528104309 -0.9616838376 0 -4.5817245809 -1.4623732852 -0.5017252056 0 -1.2669520205 4.3441611844 -3.1879147425 0 4.8424625042 0.7490220534 2.1296211186 0 4.3234552587 -3.4981174758 1.7112633684 0 -5.8246436251 2.5134236406 -0.6827661335 Gaussian 16 25-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C19H17ClN4)] 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/fenbuconazole/water/CONF74/op #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 fenbuconazole CONF74 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 4.5500000 4.5500000 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 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 1.0000000 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 662 A 638 A 638 1017 662 88 88 2003.0901936809 41 41 41 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 -0.0468320892 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 10.452260 0.000000 11.134421 1.363589 0.000000 12.547690 2.194254 2.261288 0.000000 9.325969 3.812772 4.965788 4.685994 0.000000 8.284859 2.526145 3.386534 4.363721 2.624212 0.000000 6.739301 3.838222 4.657656 5.839708 3.409180 1.557864 0.000000 9.019986 1.454985 2.461094 3.607988 3.444053 1.565449 2.512183 0.000000 8.901915 2.923462 3.208178 4.407170 3.492294 1.534869 2.590761 2.537669 0.000000 6.068227 5.109731 5.864191 6.927658 3.725968 2.599060 1.536196 3.925696 3.124538 0.000000 4.559415 6.336234 7.075076 8.281230 5.020395 3.921441 2.508315 5.015320 4.498320 1.509376 0.000000 8.802684 3.036506 4.132944 4.344546 1.154847 1.469854 2.436849 2.458566 2.470081 3.016183 4.391800 0.000000 10.052298 3.311995 3.461628 4.081014 3.514981 2.557040 3.805421 3.448648 1.396978 4.099463 5.558719 2.823507 0.000000 8.607149 3.713538 3.609624 5.299312 4.825579 2.537102 3.017922 3.237496 1.399327 3.461198 4.542684 3.755252 2.408024 0.000000 4.026773 6.956712 7.487520 8.982179 6.215520 4.681994 3.286487 5.644021 4.986387 2.525640 1.399672 5.448473 6.132863 4.622105 0.000000 4.027447 7.138783 8.038785 9.041361 5.343973 4.789045 3.383099 5.785074 5.613766 2.532165 1.398414 4.954465 6.602899 5.836748 2.404027 0.000000 10.837023 4.315402 4.058344 4.750677 4.843917 3.839999 4.954725 4.618794 2.425668 5.095282 6.467190 4.212030 1.395140 2.783956 6.838214 7.616989 0.000000 9.508466 4.629768 4.185214 5.830715 5.862230 3.823905 4.375628 4.461426 2.423965 4.593584 5.614144 4.883162 2.781066 1.392737 5.520177 6.959638 2.408327 0.000000 11.382158 1.345574 2.210821 1.326249 3.616685 3.315461 4.719938 2.523234 3.742288 5.862651 7.168730 3.227452 3.704874 4.769258 7.952607 7.838802 4.706927 5.582707 0.000000 10.591963 4.890164 4.391508 5.594200 5.876168 4.340519 5.190259 5.039936 2.807511 5.306443 6.495179 5.072921 2.417026 2.418695 6.575551 7.778303 1.393052 1.395473 5.562121 0.000000 2.734103 8.192512 8.730798 10.268817 7.427943 5.983980 4.513307 6.829349 6.362335 3.814431 2.434327 6.716562 7.525608 5.937107 1.393481 2.789474 8.211474 6.781996 9.206311 7.884128 0.000000 2.733451 8.349969 9.213259 10.322008 6.709138 6.069690 4.585457 6.948233 6.870622 3.819409 2.433856 6.319281 7.917899 6.934458 2.788788 1.394599 8.877538 8.009133 9.108069 8.922221 2.427555 0.000000 12.343200 2.095654 1.320147 1.362959 5.333083 4.318214 5.733364 3.493111 4.066563 6.859270 8.162620 4.724022 3.886989 4.632337 8.664513 9.080874 4.322118 5.003518 2.099787 4.867333 9.942438 10.311655 0.000000 1.770758 8.801087 9.503315 10.861750 7.618605 6.558080 5.027707 7.387758 7.168284 4.297525 2.788660 7.066919 8.298513 6.955784 2.395825 2.396358 9.117941 7.911921 9.707945 8.947926 1.391130 1.390246 10.682050 0.000000 6.598054 4.077947 5.088657 6.068039 3.404213 2.163820 1.093395 2.684448 3.508112 2.165617 2.757712 2.637892 4.634641 4.046370 3.695745 3.195007 5.879376 5.424573 4.831980 6.213612 4.719215 4.334949 6.121020 4.963196 0.000000 6.534268 4.023507 4.605392 6.148847 4.420759 2.158564 1.091682 2.681602 2.841180 2.164353 2.721215 3.370678 4.210061 2.767856 3.025446 3.756446 5.186418 4.099788 5.119954 5.147418 4.186782 4.747640 5.816773 4.903412 1.754951 0.000000 8.920071 2.078461 3.267061 3.996738 3.405001 2.190729 2.760298 1.089592 3.479966 4.203615 5.141138 2.640847 4.340077 4.236715 5.898979 5.666899 5.593801 5.512010 2.763380 6.094040 6.976119 6.779753 4.143403 7.346894 2.477465 3.055786 0.000000 8.750832 2.061106 2.543710 4.229346 4.442830 2.166751 2.672198 1.087894 2.815173 4.129402 5.023476 3.384102 3.929014 3.018191 5.393761 5.904347 4.909673 4.214497 3.337690 5.032654 6.509262 6.942943 3.788290 7.189114 2.945325 2.379889 1.774094 0.000000 6.525929 5.248354 5.790491 6.962086 4.147722 2.813714 2.160929 4.233815 2.753243 1.092630 2.139400 3.379421 3.624910 2.863909 2.685655 3.356537 4.390070 3.782074 6.045449 4.460009 4.052484 4.530058 6.761108 4.784302 3.063961 2.521155 4.749304 4.357399 0.000000 6.532552 5.324971 6.217864 6.936211 3.092049 2.853806 2.165554 4.259179 3.483825 1.093317 2.142016 2.699043 4.169665 4.144622 3.384977 2.658793 5.247867 5.224343 5.844713 5.704814 4.553339 4.038144 7.067217 4.790261 2.500204 3.065869 4.414278 4.704574 1.761929 0.000000 10.478017 3.330619 3.739552 3.744494 2.839879 2.768690 4.123319 3.609939 2.157366 4.415192 5.922687 2.463437 1.083842 3.396073 6.694683 6.795843 2.142501 3.864755 3.333329 3.391883 8.078269 8.164013 3.918289 8.708293 4.769767 4.734796 4.315847 4.335297 4.125385 4.229757 0.000000 7.850579 4.016995 3.981760 5.868347 5.253391 2.736466 2.721967 3.242752 2.159960 3.298222 4.092794 4.125971 3.395596 1.082902 3.974798 5.400804 3.866680 2.139781 5.218035 3.392704 5.202247 6.369546 5.166786 6.265472 3.692895 2.108711 4.129389 2.737987 2.863446 4.186214 4.301451 0.000000 4.876846 6.661712 7.009124 8.655815 6.358791 4.513975 3.326439 5.452530 4.519989 2.724103 2.152964 5.474691 5.667992 3.900086 1.084938 3.389588 6.209925 4.649065 7.737641 5.774501 2.142813 3.873713 8.198016 3.377622 3.988246 2.859681 5.892407 5.090254 2.503749 3.717119 6.372483 3.223973 0.000000 4.876679 6.998930 8.026916 8.767027 4.740748 4.712072 3.496853 5.712138 5.684903 2.736566 2.152438 4.562899 6.544619 6.156282 3.390109 1.084801 7.660112 7.327495 7.529518 8.011056 3.874254 2.143291 8.968073 3.377505 3.124206 4.127631 5.472754 6.018793 3.675958 2.448301 6.562636 5.853980 4.290358 0.000000 11.769212 4.961254 4.683989 4.951113 5.256309 4.702775 5.891065 5.447462 3.402661 5.963881 7.365061 4.824101 2.147649 3.867969 7.800430 8.455365 1.084061 3.394580 5.100247 2.153720 9.173946 9.743150 4.660141 10.042485 6.765439 6.208562 6.370109 5.837325 5.269507 5.976826 2.455973 4.950705 7.201992 8.419926 0.000000 9.503697 5.445869 4.881524 6.702594 6.862524 4.681333 5.008717 5.210981 3.401830 5.187397 5.989556 5.846251 3.865186 2.145425 5.639405 7.376991 3.393467 1.084151 6.489625 2.154669 6.778196 8.294095 5.751087 8.014640 6.052143 4.535262 6.244449 4.773827 4.348515 5.940873 4.948890 2.453268 4.652197 7.875502 4.295145 0.000000 11.264879 2.132308 3.237844 2.152205 3.059826 3.466499 4.749981 2.849664 4.189764 5.820246 7.094853 2.968851 4.154579 5.362119 8.030074 7.589510 5.298710 6.289207 1.078224 6.268365 9.248230 8.865442 3.156848 9.602668 4.673732 5.324810 2.739113 3.824209 6.149632 5.635054 3.575126 5.772055 7.955633 7.144243 5.646400 7.237856 0.000000 11.362099 5.837468 5.194962 6.333738 6.882982 5.424400 6.241958 6.078284 3.891573 6.282506 7.407208 6.126704 3.400904 3.401237 7.384567 8.711847 2.154041 2.155469 6.458195 1.084064 8.644365 9.813923 5.539696 9.763850 7.278650 6.149925 7.143161 6.022328 5.371535 6.680922 4.286557 4.285622 6.521656 8.982355 2.486636 2.485920 7.205496 0.000000 2.872599 8.811909 9.219687 10.905289 8.350800 6.711376 5.297169 7.483496 6.942722 4.682104 3.416092 7.571559 8.120424 6.320691 2.157451 3.872258 8.679396 7.021110 9.902972 8.188701 1.082792 3.407152 10.463927 2.154221 5.583629 4.804708 7.703115 7.038238 4.758141 5.499671 8.769738 5.521460 2.474691 4.957029 9.660886 6.848548 10.031428 8.861499 0.000000 2.871672 9.069535 10.016384 10.993535 7.192796 6.846055 5.405516 7.674508 7.753065 4.689140 3.415389 6.939263 8.755996 7.917256 3.871529 2.158249 9.771755 9.024293 9.740425 9.896960 3.407181 1.082748 11.078369 2.153282 5.001185 5.652978 7.385693 7.737120 5.467894 4.733546 8.909071 7.375990 4.956445 2.474816 10.601865 9.346843 9.399138 10.805366 4.299138 0.000000 13.183669 3.135969 2.098872 2.153946 6.323086 5.256226 6.651307 4.480127 4.793926 7.730938 9.029864 5.717309 4.495948 5.174360 9.439680 10.015059 4.622935 5.286190 3.141200 5.027586 10.717609 11.233412 1.078748 11.533351 7.107294 6.652167 5.175060 4.637141 7.532263 7.980834 4.612029 5.743454 8.886959 9.949413 4.836957 5.927919 4.169483 5.513612 11.171830 12.035527 0.000000 C19H17ClN4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4834863 0.0944316 0.0876957 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= 638 RedAO= T EigKep= 1.02D-06 NBF= 638 NBsUse= 636 1.00D-06 EigRej= 6.98D-07 NBFU= 636 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= 649 649 649 649 649 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1413.77752067089 -1413.77752067 1 1.408470484741e+03 -7.313146724749e+03 2.487846115815e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605134511 LenY= 6604695605 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 5.1050 242.87 0.0064 0.000 85 89 0.12708 85 91 -0.31781 88 90 0.57813 88 91 0.12875 -1413.58991451 2 Singlet-A 5.2586 235.77 0.0019 0.000 86 89 0.44232 86 92 0.15826 87 89 -0.14572 87 91 -0.14556 87 92 0.37762 88 89 0.15810 88 92 -0.20327 3 Singlet-A 5.4731 226.53 0.0618 0.000 86 89 -0.10525 88 89 0.67694 4 Singlet-A 5.5934 221.66 0.2644 0.000 85 90 0.22269 88 90 -0.15533 88 91 0.62796 88 92 0.10853 5 Singlet-A 5.6994 217.54 0.0110 0.000 86 92 0.10009 87 89 -0.18993 87 92 0.13485 88 91 -0.10487 88 92 0.63305 6 Singlet-A 5.7709 214.85 0.0344 0.000 86 89 0.11931 86 92 -0.16247 87 89 0.50878 87 91 0.11225 87 92 0.17291 87 93 -0.19276 88 92 0.15302 88 93 0.24810 7 Singlet-A 5.8465 212.06 0.0010 0.000 87 89 -0.18499 88 93 0.19290 88 94 0.45024 88 95 0.34328 88 97 0.18201 8 Singlet-A 5.8749 211.04 0.0015 0.000 85 90 0.11280 86 92 0.16304 87 89 -0.20011 87 90 -0.20736 87 91 0.24904 87 93 -0.21693 88 93 0.39383 88 94 -0.19920 88 95 -0.17433 9 Singlet-A 5.9113 209.74 0.0021 0.000 87 90 0.63764 88 90 -0.15635 88 93 0.18091 10 Singlet-A 5.9581 208.09 0.0071 0.000 86 91 0.10991 87 91 0.56478 87 92 0.17039 88 93 -0.31302 PT62858.400S Wed Aug 25 16:49:04 2021 GINC-COPERNICIO PAULAPLA 25-Aug-2021 0 Electronic spectrum fenbuconazole CONF74 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1413.7775207 RMSD=5.541e-09 PG=C01 [X(C19H17Cl1N4)] 0 6.1219445709 -1.6699167055 3.0033993896 0 -3.7603074995 0.3505858176 0.2632533608 0 -4.1303736932 1.6621935306 0.217301763 0 -5.6324477657 0.377240276 -0.880919543 0 -1.9057836736 -2.3445080549 -1.6949197325 0 -1.3549659695 -0.2194709263 -0.2571070704 0 -0.0333730451 -0.5345005791 0.5051845024 0 -2.480650842 -0.0620393554 0.8193124473 0 -1.2829004126 1.0442391651 -1.1252457773 0 1.1905735232 -0.7232867317 -0.4037777605 0 2.4361462254 -0.9643724155 0.413927395 0 -1.6707834121 -1.3948012598 -1.0813213896 0 -1.90485415 1.1041132076 -2.3747002217 0 -0.660548145 2.192995015 -0.6240943989 0 3.1593903192 0.1126622905 0.9392803557 0 2.8685095969 -2.2621278897 0.7045359856 0 -1.8999365678 2.2865080434 -3.11519556 0 -0.6534766318 3.3728376175 -1.364120529 0 -4.6626889056 -0.391633213 -0.404121164 0 -1.272911477 3.42481097 -2.6134984393 0 4.2874285569 -0.0911873782 1.7315956795 0 3.9946148538 -2.4893944076 1.4951955194 0 -5.2550329485 1.6217008826 -0.4728363898 0 4.6892268939 -1.3957999049 1.999525707 0 -0.192117045 -1.4362728615 1.1027798707 0 0.15050407 0.2817897821 1.206346761 0 -2.6185097074 -1.002392623 1.3521742703 0 -2.1696236147 0.7052462594 1.5250378064 0 1.3250667389 0.1678234479 -1.0215754476 0 1.0227565264 -1.5670430273 -1.078503947 0 -2.40724309 0.2324523257 -2.7778453872 0 -0.184440337 2.1787462713 0.3484255738 0 2.8397729791 1.1272710502 0.7259618118 0 2.3224033212 -3.11116284 0.3074216107 0 -2.3894163776 2.3134242683 -4.0820842931 0 -0.1645232576 4.2528104309 -0.9616838376 0 -4.5817245809 -1.4623732852 -0.5017252056 0 -1.2669520205 4.3441611844 -3.1879147425 0 4.8424625042 0.7490220534 2.1296211186 0 4.3234552587 -3.4981174758 1.7112633684 0 -5.8246436251 2.5134236406 -0.6827661335 Gaussian 16 25-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C19H17ClN4)] 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/fenbuconazole/water/CONF74/op #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 fenbuconazole CONF74 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 4.5500000 4.5500000 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 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 1.0000000 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 1241 A 1097 A 1097 1596 1241 88 88 2003.0901936809 41 41 41 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 -0.0468320892 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 10.452260 0.000000 11.134421 1.363589 0.000000 12.547690 2.194254 2.261288 0.000000 9.325969 3.812772 4.965788 4.685994 0.000000 8.284859 2.526145 3.386534 4.363721 2.624212 0.000000 6.739301 3.838222 4.657656 5.839708 3.409180 1.557864 0.000000 9.019986 1.454985 2.461094 3.607988 3.444053 1.565449 2.512183 0.000000 8.901915 2.923462 3.208178 4.407170 3.492294 1.534869 2.590761 2.537669 0.000000 6.068227 5.109731 5.864191 6.927658 3.725968 2.599060 1.536196 3.925696 3.124538 0.000000 4.559415 6.336234 7.075076 8.281230 5.020395 3.921441 2.508315 5.015320 4.498320 1.509376 0.000000 8.802684 3.036506 4.132944 4.344546 1.154847 1.469854 2.436849 2.458566 2.470081 3.016183 4.391800 0.000000 10.052298 3.311995 3.461628 4.081014 3.514981 2.557040 3.805421 3.448648 1.396978 4.099463 5.558719 2.823507 0.000000 8.607149 3.713538 3.609624 5.299312 4.825579 2.537102 3.017922 3.237496 1.399327 3.461198 4.542684 3.755252 2.408024 0.000000 4.026773 6.956712 7.487520 8.982179 6.215520 4.681994 3.286487 5.644021 4.986387 2.525640 1.399672 5.448473 6.132863 4.622105 0.000000 4.027447 7.138783 8.038785 9.041361 5.343973 4.789045 3.383099 5.785074 5.613766 2.532165 1.398414 4.954465 6.602899 5.836748 2.404027 0.000000 10.837023 4.315402 4.058344 4.750677 4.843917 3.839999 4.954725 4.618794 2.425668 5.095282 6.467190 4.212030 1.395140 2.783956 6.838214 7.616989 0.000000 9.508466 4.629768 4.185214 5.830715 5.862230 3.823905 4.375628 4.461426 2.423965 4.593584 5.614144 4.883162 2.781066 1.392737 5.520177 6.959638 2.408327 0.000000 11.382158 1.345574 2.210821 1.326249 3.616685 3.315461 4.719938 2.523234 3.742288 5.862651 7.168730 3.227452 3.704874 4.769258 7.952607 7.838802 4.706927 5.582707 0.000000 10.591963 4.890164 4.391508 5.594200 5.876168 4.340519 5.190259 5.039936 2.807511 5.306443 6.495179 5.072921 2.417026 2.418695 6.575551 7.778303 1.393052 1.395473 5.562121 0.000000 2.734103 8.192512 8.730798 10.268817 7.427943 5.983980 4.513307 6.829349 6.362335 3.814431 2.434327 6.716562 7.525608 5.937107 1.393481 2.789474 8.211474 6.781996 9.206311 7.884128 0.000000 2.733451 8.349969 9.213259 10.322008 6.709138 6.069690 4.585457 6.948233 6.870622 3.819409 2.433856 6.319281 7.917899 6.934458 2.788788 1.394599 8.877538 8.009133 9.108069 8.922221 2.427555 0.000000 12.343200 2.095654 1.320147 1.362959 5.333083 4.318214 5.733364 3.493111 4.066563 6.859270 8.162620 4.724022 3.886989 4.632337 8.664513 9.080874 4.322118 5.003518 2.099787 4.867333 9.942438 10.311655 0.000000 1.770758 8.801087 9.503315 10.861750 7.618605 6.558080 5.027707 7.387758 7.168284 4.297525 2.788660 7.066919 8.298513 6.955784 2.395825 2.396358 9.117941 7.911921 9.707945 8.947926 1.391130 1.390246 10.682050 0.000000 6.598054 4.077947 5.088657 6.068039 3.404213 2.163820 1.093395 2.684448 3.508112 2.165617 2.757712 2.637892 4.634641 4.046370 3.695745 3.195007 5.879376 5.424573 4.831980 6.213612 4.719215 4.334949 6.121020 4.963196 0.000000 6.534268 4.023507 4.605392 6.148847 4.420759 2.158564 1.091682 2.681602 2.841180 2.164353 2.721215 3.370678 4.210061 2.767856 3.025446 3.756446 5.186418 4.099788 5.119954 5.147418 4.186782 4.747640 5.816773 4.903412 1.754951 0.000000 8.920071 2.078461 3.267061 3.996738 3.405001 2.190729 2.760298 1.089592 3.479966 4.203615 5.141138 2.640847 4.340077 4.236715 5.898979 5.666899 5.593801 5.512010 2.763380 6.094040 6.976119 6.779753 4.143403 7.346894 2.477465 3.055786 0.000000 8.750832 2.061106 2.543710 4.229346 4.442830 2.166751 2.672198 1.087894 2.815173 4.129402 5.023476 3.384102 3.929014 3.018191 5.393761 5.904347 4.909673 4.214497 3.337690 5.032654 6.509262 6.942943 3.788290 7.189114 2.945325 2.379889 1.774094 0.000000 6.525929 5.248354 5.790491 6.962086 4.147722 2.813714 2.160929 4.233815 2.753243 1.092630 2.139400 3.379421 3.624910 2.863909 2.685655 3.356537 4.390070 3.782074 6.045449 4.460009 4.052484 4.530058 6.761108 4.784302 3.063961 2.521155 4.749304 4.357399 0.000000 6.532552 5.324971 6.217864 6.936211 3.092049 2.853806 2.165554 4.259179 3.483825 1.093317 2.142016 2.699043 4.169665 4.144622 3.384977 2.658793 5.247867 5.224343 5.844713 5.704814 4.553339 4.038144 7.067217 4.790261 2.500204 3.065869 4.414278 4.704574 1.761929 0.000000 10.478017 3.330619 3.739552 3.744494 2.839879 2.768690 4.123319 3.609939 2.157366 4.415192 5.922687 2.463437 1.083842 3.396073 6.694683 6.795843 2.142501 3.864755 3.333329 3.391883 8.078269 8.164013 3.918289 8.708293 4.769767 4.734796 4.315847 4.335297 4.125385 4.229757 0.000000 7.850579 4.016995 3.981760 5.868347 5.253391 2.736466 2.721967 3.242752 2.159960 3.298222 4.092794 4.125971 3.395596 1.082902 3.974798 5.400804 3.866680 2.139781 5.218035 3.392704 5.202247 6.369546 5.166786 6.265472 3.692895 2.108711 4.129389 2.737987 2.863446 4.186214 4.301451 0.000000 4.876846 6.661712 7.009124 8.655815 6.358791 4.513975 3.326439 5.452530 4.519989 2.724103 2.152964 5.474691 5.667992 3.900086 1.084938 3.389588 6.209925 4.649065 7.737641 5.774501 2.142813 3.873713 8.198016 3.377622 3.988246 2.859681 5.892407 5.090254 2.503749 3.717119 6.372483 3.223973 0.000000 4.876679 6.998930 8.026916 8.767027 4.740748 4.712072 3.496853 5.712138 5.684903 2.736566 2.152438 4.562899 6.544619 6.156282 3.390109 1.084801 7.660112 7.327495 7.529518 8.011056 3.874254 2.143291 8.968073 3.377505 3.124206 4.127631 5.472754 6.018793 3.675958 2.448301 6.562636 5.853980 4.290358 0.000000 11.769212 4.961254 4.683989 4.951113 5.256309 4.702775 5.891065 5.447462 3.402661 5.963881 7.365061 4.824101 2.147649 3.867969 7.800430 8.455365 1.084061 3.394580 5.100247 2.153720 9.173946 9.743150 4.660141 10.042485 6.765439 6.208562 6.370109 5.837325 5.269507 5.976826 2.455973 4.950705 7.201992 8.419926 0.000000 9.503697 5.445869 4.881524 6.702594 6.862524 4.681333 5.008717 5.210981 3.401830 5.187397 5.989556 5.846251 3.865186 2.145425 5.639405 7.376991 3.393467 1.084151 6.489625 2.154669 6.778196 8.294095 5.751087 8.014640 6.052143 4.535262 6.244449 4.773827 4.348515 5.940873 4.948890 2.453268 4.652197 7.875502 4.295145 0.000000 11.264879 2.132308 3.237844 2.152205 3.059826 3.466499 4.749981 2.849664 4.189764 5.820246 7.094853 2.968851 4.154579 5.362119 8.030074 7.589510 5.298710 6.289207 1.078224 6.268365 9.248230 8.865442 3.156848 9.602668 4.673732 5.324810 2.739113 3.824209 6.149632 5.635054 3.575126 5.772055 7.955633 7.144243 5.646400 7.237856 0.000000 11.362099 5.837468 5.194962 6.333738 6.882982 5.424400 6.241958 6.078284 3.891573 6.282506 7.407208 6.126704 3.400904 3.401237 7.384567 8.711847 2.154041 2.155469 6.458195 1.084064 8.644365 9.813923 5.539696 9.763850 7.278650 6.149925 7.143161 6.022328 5.371535 6.680922 4.286557 4.285622 6.521656 8.982355 2.486636 2.485920 7.205496 0.000000 2.872599 8.811909 9.219687 10.905289 8.350800 6.711376 5.297169 7.483496 6.942722 4.682104 3.416092 7.571559 8.120424 6.320691 2.157451 3.872258 8.679396 7.021110 9.902972 8.188701 1.082792 3.407152 10.463927 2.154221 5.583629 4.804708 7.703115 7.038238 4.758141 5.499671 8.769738 5.521460 2.474691 4.957029 9.660886 6.848548 10.031428 8.861499 0.000000 2.871672 9.069535 10.016384 10.993535 7.192796 6.846055 5.405516 7.674508 7.753065 4.689140 3.415389 6.939263 8.755996 7.917256 3.871529 2.158249 9.771755 9.024293 9.740425 9.896960 3.407181 1.082748 11.078369 2.153282 5.001185 5.652978 7.385693 7.737120 5.467894 4.733546 8.909071 7.375990 4.956445 2.474816 10.601865 9.346843 9.399138 10.805366 4.299138 0.000000 13.183669 3.135969 2.098872 2.153946 6.323086 5.256226 6.651307 4.480127 4.793926 7.730938 9.029864 5.717309 4.495948 5.174360 9.439680 10.015059 4.622935 5.286190 3.141200 5.027586 10.717609 11.233412 1.078748 11.533351 7.107294 6.652167 5.175060 4.637141 7.532263 7.980834 4.612029 5.743454 8.886959 9.949413 4.836957 5.927919 4.169483 5.513612 11.171830 12.035527 0.000000 C19H17ClN4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4834863 0.0944316 0.0876957 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= 1097 RedAO= T EigKep= 1.01D-06 NBF= 1097 NBsUse= 1092 1.00D-06 EigRej= 8.17D-07 NBFU= 1092 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= 1207 1204 1204 1207 1207 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1413.78239847943 -1413.84627267443 -0.063874195002 -1413.84625574078 0.000016933653 -1413.84655966866 -0.000303927882 -1413.84659791265 -0.000038243989 -1413.84660315809 -0.000005245437 -1413.84660412383 -0.000000965738 -1413.84660416926 -0.000000045439 -1413.84660417557 -0.000000006305 -1413.84660417590 -0.000000000335 -1413.84660417595 -0.000000000049 -1413.84660417601 -0.000000000054 -1413.84660418 12 1.408150045339e+03 -7.313215652828e+03 2.488166399789e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6602917551 LenY= 6601376229 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. PT59451.600S Wed Aug 25 17:51:23 2021 GINC-COPERNICIO PAULAPLA 25-Aug-2021 0 Single Point fenbuconazole CONF74 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1413.8466042 RMSD=3.702e-09 Dipole=0.7818137,0.919183,0.9978435 Quadrupole=-23.2817967,15.6075993,7.6741974,4.798521,-12.6876184,-6.6328356 PG=C01 [X(C19H17Cl1N4)] 0 6.1219445709 -1.6699167055 3.0033993896 0 -3.7603074995 0.3505858176 0.2632533608 0 -4.1303736932 1.6621935306 0.217301763 0 -5.6324477657 0.377240276 -0.880919543 0 -1.9057836736 -2.3445080549 -1.6949197325 0 -1.3549659695 -0.2194709263 -0.2571070704 0 -0.0333730451 -0.5345005791 0.5051845024 0 -2.480650842 -0.0620393554 0.8193124473 0 -1.2829004126 1.0442391651 -1.1252457773 0 1.1905735232 -0.7232867317 -0.4037777605 0 2.4361462254 -0.9643724155 0.413927395 0 -1.6707834121 -1.3948012598 -1.0813213896 0 -1.90485415 1.1041132076 -2.3747002217 0 -0.660548145 2.192995015 -0.6240943989 0 3.1593903192 0.1126622905 0.9392803557 0 2.8685095969 -2.2621278897 0.7045359856 0 -1.8999365678 2.2865080434 -3.11519556 0 -0.6534766318 3.3728376175 -1.364120529 0 -4.6626889056 -0.391633213 -0.404121164 0 -1.272911477 3.42481097 -2.6134984393 0 4.2874285569 -0.0911873782 1.7315956795 0 3.9946148538 -2.4893944076 1.4951955194 0 -5.2550329485 1.6217008826 -0.4728363898 0 4.6892268939 -1.3957999049 1.999525707 0 -0.192117045 -1.4362728615 1.1027798707 0 0.15050407 0.2817897821 1.206346761 0 -2.6185097074 -1.002392623 1.3521742703 0 -2.1696236147 0.7052462594 1.5250378064 0 1.3250667389 0.1678234479 -1.0215754476 0 1.0227565264 -1.5670430273 -1.078503947 0 -2.40724309 0.2324523257 -2.7778453872 0 -0.184440337 2.1787462713 0.3484255738 0 2.8397729791 1.1272710502 0.7259618118 0 2.3224033212 -3.11116284 0.3074216107 0 -2.3894163776 2.3134242683 -4.0820842931 0 -0.1645232576 4.2528104309 -0.9616838376 0 -4.5817245809 -1.4623732852 -0.5017252056 0 -1.2669520205 4.3441611844 -3.1879147425 0 4.8424625042 0.7490220534 2.1296211186 0 4.3234552587 -3.4981174758 1.7112633684 0 -5.8246436251 2.5134236406 -0.6827661335