Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization hexaconazole CONF8 water EM64L-G16RevC.01 14-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 37 37 82 82 558 (5D, 7F) 6-311+G(d,p) 105 105 C1[X(C14H17Cl2N3O)] C1[X(C14H17Cl2N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 297.0752999999998 0 1 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2523574/Gau-12494.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2523574/" chk=/home/paulapla/almacen/ADAMA/censo_results/hexaconazole/water/CONF8/opt-b3l #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization hexaconazole CONF8 water 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 35 35 16 14 14 14 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 34.9688527 15.9949146 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 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 3 0 2 2 2 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/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 1 2 3 3 4 4 4 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 15 16 16 17 17 18 20 13 19 7 29 5 9 18 20 18 20 8 9 11 10 21 22 23 24 12 25 26 13 14 15 27 28 16 17 30 31 32 33 19 34 19 35 36 37 1.7408 1.7279 1.4103 0.9708 1.339 1.4422 1.3313 1.3094 1.3124 1.3435 1.5362 1.5458 1.5362 1.5298 1.0895 1.0939 1.09 1.085 1.5283 1.0918 1.0937 1.3967 1.395 1.5225 1.0931 1.0915 1.3875 1.3836 1.0792 1.0907 1.0907 1.0922 1.3819 1.0809 1.3818 1.081 1.0785 1.0785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 5 5 9 4 18 3 3 3 8 8 9 7 7 7 10 10 21 4 4 4 7 7 23 8 8 8 12 12 25 7 7 13 10 10 10 15 15 27 1 1 11 11 11 17 12 12 12 31 31 32 13 13 19 14 14 19 4 4 6 2 2 16 5 5 6 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 29 9 18 18 20 20 8 9 11 9 11 11 10 21 22 21 22 22 7 23 24 23 24 24 12 25 26 25 26 26 13 14 14 15 27 28 27 28 28 11 16 16 17 30 30 31 32 33 32 33 33 19 34 34 19 35 35 6 36 36 16 17 17 6 37 37 108.4099 120.6033 109.3799 128.9091 102.6478 102.2532 106.1909 107.8385 109.983 108.4173 113.5126 110.6566 116.2667 109.7401 106.0712 110.4111 108.2436 105.46 111.0336 109.4459 107.7707 108.4838 112.8066 107.1949 117.0339 109.7271 106.9426 109.4197 107.6407 105.4069 125.4928 118.8018 115.7046 113.8768 107.6261 110.9874 108.6353 109.6507 105.6923 122.7171 114.6519 122.6306 123.122 119.3332 117.5339 112.4779 111.0502 111.1211 106.979 107.4854 107.4784 119.1695 120.1808 120.6494 118.9133 119.9995 121.0871 110.6217 122.998 126.3612 119.3819 120.159 120.459 115.075 121.5465 123.3779 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 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 29 29 29 9 18 5 5 5 18 18 18 5 5 9 9 4 4 20 20 18 18 3 3 3 9 9 9 11 11 11 3 3 3 8 8 8 11 11 11 3 3 8 8 9 9 7 7 7 21 21 21 22 22 22 8 8 8 25 25 25 26 26 26 7 7 14 14 7 7 13 13 10 10 10 27 27 27 28 28 28 1 1 11 11 11 11 30 30 13 13 34 34 14 14 35 35 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 7 7 7 5 5 9 9 9 9 9 9 18 18 18 18 20 20 18 18 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 8 9 11 20 20 7 23 24 7 23 24 6 36 6 36 6 37 4 36 5 37 10 21 22 10 21 22 10 21 22 4 23 24 4 23 24 4 23 24 13 14 13 14 13 14 12 25 26 12 25 26 12 25 26 15 27 28 15 27 28 15 27 28 1 16 1 16 17 30 17 30 31 32 33 31 32 33 31 32 33 19 34 19 34 19 35 19 35 2 17 2 17 2 16 2 16 -163.3235 -47.281 73.4724 170.1205 1.1236 -57.8805 61.8539 178.109 108.7411 -131.5245 -15.2694 -1.6089 179.8884 -169.4212 12.0761 -0.3148 179.4415 1.3058 179.7463 -0.6062 179.6425 -55.6886 178.1342 64.6745 -171.3399 62.4829 -50.9768 65.2689 -60.9083 -174.368 74.1021 -46.2045 -164.8051 -171.3223 68.3711 -50.2296 -46.2285 -166.5351 74.8643 -176.7159 2.9383 64.4828 -115.8631 -57.6741 121.98 -80.5173 44.8993 158.7453 45.3224 170.739 -75.415 160.2919 -74.2915 39.5545 -63.4291 176.0865 60.8826 171.0009 50.5166 -64.6873 56.9401 -63.5443 -178.7481 -0.2106 -179.9589 -179.8743 0.3774 179.973 1.2041 -0.3395 -179.1084 64.3288 -175.8118 -56.2297 -175.7546 -55.8952 63.6869 -60.6987 59.1607 178.7429 -179.9754 0.2116 -0.2084 179.9786 0.1311 -179.7974 178.9208 -1.0077 -179.9032 -0.0234 -0.0911 179.7887 179.9399 0.061 -0.1324 179.9887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 578 A 558 A 890 578 1943.3670954006 37 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= 558 RedAO= T EigKep= 1.98D-06 NBF= 558 NBsUse= 555 1.00D-06 EigRej= 8.85D-07 NBFU= 555 Berny optimization. local minimum Step number 31 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00124 0.00188 0.00341 0.00468 0.00585 0.00675 0.01068 0.01203 0.01422 0.01650 0.01955 0.02216 0.02259 0.02280 0.02296 0.02324 0.02368 0.02631 0.02665 0.03204 0.03427 0.03889 0.04200 0.04510 0.04817 0.04843 0.04899 0.05441 0.05454 0.05575 0.05634 0.05814 0.06421 0.08306 0.08693 0.08775 0.09137 0.09257 0.09758 0.12277 0.12587 0.12798 0.12878 0.14522 0.15491 0.15906 0.15975 0.15999 0.16015 0.16040 0.16070 0.17129 0.17573 0.18218 0.19779 0.21662 0.22475 0.24038 0.24441 0.24804 0.25001 0.25422 0.26597 0.27253 0.27547 0.28001 0.28914 0.29619 0.30163 0.31192 0.31750 0.32677 0.34084 0.34354 0.34404 0.34432 0.34538 0.34668 0.34762 0.34789 0.35128 0.35385 0.35504 0.35868 0.35884 0.36141 0.36202 0.36316 0.36517 0.40849 0.41590 0.42434 0.43810 0.45936 0.47316 0.47765 0.48841 0.49647 0.49677 0.52948 0.53987 0.55099 0.60931 0.61404 0.65231 -1.75093061e-09 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 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 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 3.35131 3.32977 2.70967 1.83743 2.57978 2.75407 2.53719 2.49955 2.51077 2.57010 2.91746 2.93549 2.92325 2.90828 2.05865 2.06885 2.05903 2.05147 2.90553 2.06629 2.07202 2.65261 2.64826 2.89275 2.07135 2.06476 2.63299 2.62534 2.04149 2.06391 2.06766 2.07020 2.62025 2.04334 2.62124 2.04497 2.03771 2.03864 1.89189 2.10654 1.90719 2.24997 1.79442 1.79490 1.84558 1.87179 1.92273 1.89706 1.98703 1.93427 2.03260 1.90900 1.84520 1.92746 1.88361 1.85605 1.94650 1.89832 1.87537 1.88647 1.96040 1.89548 2.05173 1.90273 1.85979 1.90495 1.88292 1.85122 2.18829 2.07433 2.02054 1.99409 1.87529 1.92752 1.89893 1.91134 1.85064 2.14715 1.99504 2.14098 2.14950 2.07007 2.06347 1.95466 1.93585 1.93683 1.87337 1.87863 1.88132 2.07333 2.10066 2.10920 2.06911 2.10316 2.11091 1.92749 2.14515 2.21037 2.07832 2.09208 2.11278 2.00043 2.12577 2.15696 -2.81856 -0.79641 1.31022 2.96791 0.01910 -1.09304 0.98583 3.03460 1.81398 -2.39034 -0.34158 -0.02653 3.13372 -2.95477 0.20548 -0.00598 3.12778 0.02127 -3.13985 -0.00925 3.14034 -0.92719 -3.12715 1.16398 -2.93205 1.15117 -0.84088 1.18602 -1.01393 -3.00598 1.25945 -0.82645 -2.91724 -3.03600 1.16129 -0.92950 -0.83986 -2.92576 1.26664 -3.11611 0.01639 1.09747 -2.05322 -1.04741 2.08508 -1.29490 0.88380 2.87474 0.89578 3.07448 -1.21776 2.91787 -1.18661 0.80433 -1.07026 3.10449 1.09352 3.03533 0.92690 -1.08407 1.03123 -1.07720 -3.08817 0.01577 -3.13249 -3.11697 0.01795 3.13498 0.01209 -0.01485 -3.13774 1.12838 -3.06225 -0.97153 -3.05954 -0.96700 1.12373 -1.04404 1.04850 3.13923 3.12694 -0.01170 -0.00852 3.13603 0.00232 -3.13570 3.12528 -0.01275 3.14064 -0.00521 -0.00392 3.13342 -3.13768 0.00819 0.00033 -3.13698 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 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-0.00004 -0.00004 -0.00002 -0.00004 -0.00003 -0.00006 -0.00007 -0.00007 0.00014 0.00015 0.00017 0.00012 0.00013 0.00015 0.00015 0.00017 0.00018 -0.00006 -0.00003 -0.00004 -0.00000 -0.00006 -0.00002 -0.00011 -0.00010 -0.00010 -0.00008 -0.00008 -0.00008 -0.00010 -0.00010 -0.00009 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00000 -0.00001 -0.00000 -0.00004 0.00005 -0.00007 0.00001 -0.00003 -0.00002 0.00000 0.00002 0.00011 0.00010 0.00010 0.00012 0.00012 0.00012 0.00011 0.00010 0.00010 0.00007 0.00006 -0.00001 -0.00002 -0.00002 -0.00001 -0.00003 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00004 0.00002 0.00003 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00004 0.00002 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00003 0.00001 -0.00001 0.00002 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00002 -0.00002 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00010 -0.00012 -0.00010 0.00005 0.00004 0.00012 0.00010 0.00009 0.00013 0.00011 0.00010 -0.00004 0.00000 -0.00005 -0.00001 -0.00003 -0.00001 0.00002 -0.00003 0.00001 -0.00002 0.00001 -0.00000 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00018 0.00019 0.00022 0.00017 0.00019 0.00021 0.00019 0.00020 0.00023 0.00005 0.00008 0.00005 0.00008 0.00005 0.00008 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00008 0.00007 0.00008 0.00007 0.00006 0.00007 0.00008 0.00007 0.00008 -0.00005 0.00002 -0.00008 -0.00001 -0.00000 -0.00000 0.00002 0.00002 0.00015 0.00015 0.00015 0.00016 0.00016 0.00016 0.00015 0.00015 0.00015 0.00006 0.00006 -0.00000 -0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00000 3.35130 3.32976 2.70966 1.83742 2.57977 2.75406 2.53720 2.49956 2.51078 2.57010 2.91747 2.93549 2.92326 2.90828 2.05865 2.06885 2.05903 2.05147 2.90554 2.06629 2.07202 2.65261 2.64827 2.89276 2.07135 2.06476 2.63300 2.62534 2.04149 2.06391 2.06766 2.07020 2.62026 2.04334 2.62125 2.04497 2.03771 2.03864 1.89189 2.10654 1.90720 2.24997 1.79443 1.79491 1.84559 1.87178 1.92271 1.89704 1.98704 1.93431 2.03262 1.90900 1.84520 1.92746 1.88360 1.85604 1.94652 1.89832 1.87539 1.88645 1.96041 1.89546 2.05174 1.90273 1.85978 1.90495 1.88291 1.85122 2.18831 2.07431 2.02053 1.99410 1.87529 1.92752 1.89893 1.91134 1.85064 2.14716 1.99504 2.14097 2.14951 2.07007 2.06346 1.95466 1.93585 1.93683 1.87337 1.87863 1.88132 2.07334 2.10065 2.10919 2.06911 2.10316 2.11091 1.92748 2.14516 2.21037 2.07833 2.09208 2.11277 2.00041 2.12577 2.15697 -2.81866 -0.79653 1.31013 2.96796 0.01914 -1.09291 0.98593 3.03468 1.81411 -2.39023 -0.34148 -0.02657 3.13372 -2.95482 0.20547 -0.00602 3.12777 0.02128 -3.13988 -0.00923 3.14032 -0.92718 -3.12715 1.16399 -2.93203 1.15118 -0.84086 1.18602 -1.01396 -3.00600 1.25962 -0.82626 -2.91702 -3.03583 1.16147 -0.92929 -0.83967 -2.92556 1.26687 -3.11606 0.01647 1.09753 -2.05313 -1.04736 2.08516 -1.29491 0.88380 2.87473 0.89578 3.07449 -1.21776 2.91786 -1.18662 0.80432 -1.07018 3.10456 1.09360 3.03540 0.92696 -1.08400 1.03131 -1.07713 -3.08809 0.01572 -3.13247 -3.11705 0.01794 3.13498 0.01209 -0.01483 -3.13771 1.12854 -3.06210 -0.97138 -3.05938 -0.96684 1.12389 -1.04389 1.04865 3.13938 3.12700 -0.01165 -0.00852 3.13602 0.00230 -3.13572 3.12526 -0.01276 3.14062 -0.00520 -0.00393 3.13343 -3.13766 0.00820 0.00035 -3.13698 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.000833 0.000206 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.160870e-09 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 1 2 3 3 4 4 4 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 15 16 16 17 17 18 20 13 19 7 29 5 9 18 20 18 20 8 9 11 10 21 22 23 24 12 25 26 13 14 15 27 28 16 17 30 31 32 33 19 34 19 35 36 37 1.7734 1.762 1.4339 0.9723 1.3652 1.4574 1.3426 1.3227 1.3286 1.36 1.5439 1.5534 1.5469 1.539 1.0894 1.0948 1.0896 1.0856 1.5375 1.0934 1.0965 1.4037 1.4014 1.5308 1.0961 1.0926 1.3933 1.3893 1.0803 1.0922 1.0942 1.0955 1.3866 1.0813 1.3871 1.0822 1.0783 1.0788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 5 5 9 4 18 3 3 3 8 8 9 7 7 7 10 10 21 4 4 4 7 7 23 8 8 8 12 12 25 7 7 13 10 10 10 15 15 27 1 1 11 11 11 17 12 12 12 31 31 32 13 13 19 14 14 19 4 4 6 2 2 16 5 5 6 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 29 9 18 18 20 20 8 9 11 9 11 11 10 21 22 21 22 22 7 23 24 23 24 24 12 25 26 25 26 26 13 14 14 15 27 28 27 28 28 11 16 16 17 30 30 31 32 33 32 33 33 19 34 34 19 35 35 6 36 36 16 17 17 6 37 37 108.3973 120.696 109.2742 128.9136 102.8126 102.8399 105.7439 107.2454 110.1644 108.6935 113.8487 110.8256 116.4593 109.3775 105.7222 110.4353 107.923 106.344 111.5263 108.7658 107.4508 108.087 112.3229 108.6027 117.5554 109.0184 106.5579 109.1457 107.8833 106.0673 125.3799 118.8501 115.7681 114.2529 107.4463 110.4386 108.8008 109.5119 106.0341 123.0228 114.3072 122.669 123.1574 118.6062 118.2281 111.9936 110.916 110.972 107.3363 107.6375 107.792 118.7928 120.3587 120.8483 118.551 120.5022 120.9464 110.437 122.9083 126.6449 119.079 119.8673 121.0533 114.6163 121.7974 123.5847 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 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 29 29 29 9 18 5 5 5 18 18 18 5 5 9 9 4 4 20 20 18 18 3 3 3 9 9 9 11 11 11 3 3 3 8 8 8 11 11 11 3 3 8 8 9 9 7 7 7 21 21 21 22 22 22 8 8 8 25 25 25 26 26 26 7 7 14 14 7 7 13 13 10 10 10 27 27 27 28 28 28 1 1 11 11 11 11 30 30 13 13 34 34 14 14 35 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 7 7 7 5 5 9 9 9 9 9 9 18 18 18 18 20 20 18 18 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 8 9 11 20 20 7 23 24 7 23 24 6 36 6 36 6 37 4 36 5 37 10 21 22 10 21 22 10 21 22 4 23 24 4 23 24 4 23 24 13 14 13 14 13 14 12 25 26 12 25 26 12 25 26 15 27 28 15 27 28 15 27 28 1 16 1 16 17 30 17 30 31 32 33 31 32 33 31 32 33 19 34 19 34 19 35 19 35 2 17 2 17 2 16 2 -161.4915 -45.6308 75.0703 170.0485 1.0944 -62.6263 56.484 173.8695 103.9332 -136.9565 -19.571 -1.5201 179.5491 -169.296 11.7732 -0.3427 179.2086 1.2184 -179.9003 -0.5298 179.928 -53.1243 -179.1726 66.6913 -167.9943 65.9573 -48.1788 67.9542 -58.0942 -172.2302 72.161 -47.3522 -167.1456 -173.9501 66.5367 -53.2567 -48.1205 -167.6336 72.5729 -178.5399 0.9389 62.8807 -117.6406 -60.0123 119.4665 -74.1924 50.638 164.7105 51.3245 176.1549 -69.7726 167.1817 -67.9878 46.0846 -61.3214 177.8743 62.6544 173.9116 53.1073 -62.1127 59.0853 -61.719 -176.939 0.9037 -179.4784 -178.5893 1.0286 179.6211 0.6928 -0.8508 -179.7791 64.6517 -175.4542 -55.6646 -175.2989 -55.4048 64.3848 -59.8192 60.0749 179.8645 179.1606 -0.6705 -0.4879 179.681 0.1332 -179.6624 179.0652 -0.7303 179.9452 -0.2983 -0.2246 179.5319 -179.7759 0.4695 0.0187 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0508946271 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.310192 0.000000 4.625142 6.638195 0.000000 3.735462 6.436971 2.975155 0.000000 4.869228 6.586500 2.857602 1.339028 0.000000 4.732318 6.062181 4.770953 2.173812 2.238417 0.000000 3.236585 6.076439 1.410293 2.463691 2.969382 4.361389 0.000000 3.400684 6.859621 2.357313 3.783052 4.431454 5.765749 1.536170 0.000000 3.236302 6.806668 2.390404 1.442218 2.416458 3.572784 1.545791 2.499946 0.000000 4.390475 6.926444 2.900886 5.057463 5.477383 6.919596 2.603886 1.529822 3.912737 0.000000 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4.075977 6.883314 4.159942 4.721278 0.000000 3.942719 1.727926 4.963418 4.883944 5.106210 4.917793 4.348641 5.177908 5.128049 5.362146 2.814252 4.675551 2.388201 2.381690 5.130662 1.381855 1.381764 4.748973 0.000000 5.304569 6.338844 4.043808 2.067675 1.309384 1.343488 4.034624 5.534645 3.444910 6.564646 3.933055 7.114510 4.499144 3.985334 7.885611 5.053735 4.595114 2.067767 5.089500 0.000000 2.664455 6.793541 3.307559 4.026388 4.926224 5.891782 2.162702 1.089464 2.745348 2.165598 2.822517 2.779211 3.025664 4.053340 2.806090 4.300147 5.086312 4.743676 5.175578 5.906483 0.000000 4.145664 7.893745 2.589256 3.986840 4.603383 6.116250 2.118246 1.093948 2.594467 2.141240 3.471082 3.490648 4.216781 4.462631 4.014100 5.552694 5.743085 5.062833 6.191505 5.809494 1.737540 0.000000 4.190245 7.833992 2.519524 2.077172 2.729670 4.208832 2.155407 2.780428 1.089953 4.155443 3.456284 5.287334 4.211576 4.410344 5.860505 5.526745 5.680313 3.243084 6.140998 3.892394 3.186752 2.428290 0.000000 2.588444 6.943378 3.338668 2.052446 3.286905 3.888183 2.206143 2.696373 1.085044 4.199575 2.933854 4.933747 3.094038 4.210254 5.127396 4.398730 5.254921 2.624015 5.320551 4.104539 2.498136 2.815064 1.750586 0.000000 5.149442 7.081644 2.495081 5.147513 5.297758 6.970793 2.755929 2.158665 4.149483 1.091767 3.396732 2.153397 4.426114 3.646042 3.481066 5.396058 4.766965 6.217922 5.529779 6.414969 3.059518 2.564885 4.282160 4.680569 0.000000 5.050575 7.928901 3.725426 5.855086 6.330217 7.820833 3.474386 2.124082 4.582842 1.093707 4.232514 2.131882 4.882609 4.886579 2.751712 5.938864 5.941599 6.845740 6.395648 7.476186 2.562297 2.301823 4.646439 4.761011 1.738566 0.000000 5.345668 6.511994 4.523748 6.683161 7.011617 8.237512 4.291601 3.507238 5.738988 2.131240 4.192267 1.093089 4.656017 4.335035 2.139255 5.193527 4.904668 7.462958 5.299853 7.925326 3.794661 4.257185 6.163490 5.968201 2.391618 2.450184 0.000000 3.966424 4.989616 3.686672 5.336016 5.712583 6.674810 3.179233 2.894803 4.605262 2.173027 2.625539 1.091536 2.991739 2.811614 2.151082 3.486641 3.333356 5.955507 3.630693 6.477963 3.093727 3.915145 5.267256 4.828483 2.531805 3.051948 1.741182 0.000000 4.952338 6.631394 0.970833 2.546138 2.058713 4.124384 1.948394 3.198502 2.443898 3.856947 2.683706 4.757140 3.993564 2.761016 5.866388 4.993762 4.059742 3.745833 5.009670 3.229253 4.047412 3.375932 2.564920 3.503107 3.427513 4.694174 5.388162 4.406949 0.000000 4.892931 4.812455 2.273685 3.814168 3.435148 4.739769 2.694551 3.769281 3.842237 3.811292 2.141409 3.975517 3.351820 1.079203 5.210725 3.830020 2.111798 4.553863 3.346463 4.054691 4.466999 4.474128 4.422824 4.639561 3.360216 4.865166 4.434276 3.215337 2.264719 0.000000 2.963903 6.123311 4.927923 5.728793 6.593986 7.194429 3.847021 2.950075 4.713592 2.879652 3.641292 2.185751 3.260147 4.582079 1.090734 3.960203 5.120080 6.146047 4.842118 7.367128 2.254480 3.796205 5.360318 4.370171 3.890156 3.182246 3.067471 2.525614 5.690815 5.224008 0.000000 4.432740 6.063036 5.854285 7.087874 7.771390 8.420747 5.034456 4.198147 6.168783 3.498855 4.585860 2.168075 4.282669 5.104986 1.090705 4.561218 5.353469 7.513449 5.093024 8.501533 3.802757 5.078530 6.818818 5.983405 4.298896 3.731911 2.459735 2.494895 6.647448 5.675555 1.753327 0.000000 4.655745 7.445748 5.540735 6.974315 7.717273 8.649520 4.773832 3.507939 5.792586 2.798672 4.880060 2.170073 4.836995 5.636886 1.092178 5.541760 6.262631 7.599672 6.210757 8.645473 3.113398 4.092306 6.199644 5.575627 3.752095 2.545590 2.511380 3.066170 6.442509 6.031916 1.760234 1.760131 0.000000 2.734799 2.839635 5.827314 5.087917 5.795967 5.158336 4.751664 5.276116 5.160521 5.747557 3.414444 5.026176 2.145065 3.832157 4.857338 1.080904 3.381263 4.652798 2.144938 5.781634 4.833930 6.258726 6.240359 4.902254 6.279966 6.620054 5.858512 4.238413 5.986051 4.910922 4.206390 4.782292 5.864161 0.000000 5.576342 2.864957 4.642942 5.327760 5.016083 5.405661 4.663517 5.647842 5.665364 5.547652 3.412513 5.060338 3.839455 2.139767 6.025573 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AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3062268 0.2882666 0.1993666 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.366338 0.000000 4.687876 6.703824 0.000000 3.870668 6.536555 2.981994 0.000000 5.073128 6.822553 2.895576 1.365159 0.000000 4.930873 6.167655 4.760633 2.194014 2.257852 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0.000000 2.879265 5.754326 4.795254 5.677749 6.561170 7.114348 3.723853 2.962475 4.691746 2.896045 3.378748 2.188233 2.969397 4.275839 1.092172 3.608393 4.761054 6.068462 4.456003 7.315277 2.324613 3.888026 5.370000 4.415545 3.895244 3.232100 3.074871 2.519797 5.545888 4.951306 0.000000 4.471579 5.769768 5.725760 7.074789 7.772456 8.385425 4.955615 4.223274 6.174202 3.519071 4.422298 2.176315 4.142425 4.866925 1.094159 4.353135 5.062448 7.481102 4.806324 8.488779 3.874394 5.156157 6.827865 6.056852 4.316912 3.768803 2.467998 2.506461 6.512553 5.444448 1.761306 0.000000 4.512537 7.191380 5.484655 6.951215 7.731620 8.609890 4.701031 3.502642 5.776815 2.814082 4.723310 2.178033 4.631405 5.478012 1.095503 5.291014 6.060098 7.547731 5.958692 8.645723 3.085874 4.169964 6.206720 5.589884 3.782833 2.586127 2.527064 3.073777 6.380216 5.912757 1.765791 1.769135 0.000000 2.755878 2.863489 5.871698 5.207943 6.031793 5.346222 4.773547 5.291139 5.210881 5.808621 3.427580 5.092089 2.152536 3.847804 4.670225 1.081289 3.396657 4.740673 2.151595 6.050256 4.813914 6.262579 6.284698 4.916531 6.435587 6.606743 5.976853 4.452039 6.057172 4.927975 3.886379 4.611680 5.598952 0.000000 5.624144 2.884147 4.679426 5.340281 5.152286 5.354709 4.690355 5.698160 5.678700 5.647771 3.427924 5.025193 3.855490 2.151112 5.784249 3.398042 1.082152 5.435833 2.153810 5.144836 6.053044 6.605481 6.496937 6.210010 5.519514 6.717954 5.456745 3.936632 4.598910 2.449611 5.678669 5.755260 6.844583 4.295259 0.000000 3.196891 6.109897 4.804459 2.130381 3.236251 2.153660 3.847385 4.908776 2.860663 6.252306 3.621275 6.611266 3.330163 4.471807 6.706956 4.011613 5.012688 1.078311 4.800815 3.158265 4.703358 5.253800 3.687839 2.550989 6.631317 7.008685 7.666307 6.162291 4.515750 5.083452 5.811802 7.312868 7.366977 4.319844 5.895041 0.000000 6.553739 6.974720 4.678507 3.141125 2.101693 2.153311 4.959126 6.477132 4.475722 7.391585 4.877280 7.884427 5.590520 4.620429 8.707328 6.046568 5.144337 3.144200 5.834811 1.078801 6.966025 6.691241 4.791499 5.201713 7.123971 8.337490 8.645724 7.172058 3.758763 4.437049 8.208777 9.272671 9.502732 6.828226 5.356700 4.171606 0.000000 C14H17Cl2N3O 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 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3067101 0.2775623 0.1955239 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= 576 575 576 576 576 MxSgAt= 37 MxSgA2= 37. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1922.7216343780 37 37 37 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 -0.0503534931 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 578 A 558 A 558 890 578 82 82 1884.4382571264 37 37 37 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 -0.0479750862 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 578 A 558 A 558 890 578 82 82 1914.6294446039 37 37 37 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 -0.0492301498 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 578 A 558 A 558 890 578 82 82 1928.9520489558 37 37 37 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 -0.0513115049 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 578 A 558 A 558 890 578 82 82 1924.9158607838 37 37 37 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 -0.0505505861 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 578 A 558 A 558 890 578 82 82 1921.7911753877 37 37 37 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 -0.0502811997 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 578 A 558 A 558 890 578 82 82 1925.5157342282 37 37 37 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 -0.0505854069 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 578 A 558 A 558 890 578 82 82 1924.0550007926 37 37 37 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 -0.0505067499 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 578 A 558 A 558 890 578 82 82 1924.1275557398 37 37 37 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 -0.0505356708 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 578 A 558 A 558 890 578 82 82 1924.8806319754 37 37 37 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 -0.0506346824 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 578 A 558 A 558 890 578 82 82 1926.5703403487 37 37 37 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 -0.0508277819 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 578 A 558 A 558 890 578 82 82 1925.0342699587 37 37 37 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 -0.0506419481 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 578 A 558 A 558 890 578 82 82 1924.4043727372 37 37 37 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 -0.0505564088 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 578 A 558 A 558 890 578 82 82 1927.4411221564 37 37 37 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 -0.0509123770 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 578 A 558 A 558 890 578 82 82 1925.6002393248 37 37 37 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 -0.0506930346 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 578 A 558 A 558 890 578 82 82 1924.8365065833 37 37 37 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 -0.0506050458 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 578 A 558 A 558 890 578 82 82 1928.4327143665 37 37 37 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 -0.0510218250 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 578 A 558 A 558 890 578 82 82 1926.3670813439 37 37 37 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 -0.0507838455 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 578 A 558 A 558 890 578 82 82 1925.5291073446 37 37 37 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 -0.0506848425 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 578 A 558 A 558 890 578 82 82 1925.4016821952 37 37 37 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 -0.0506633294 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 578 A 558 A 558 890 578 82 82 1926.1338776339 37 37 37 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 -0.0507427628 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 578 A 558 A 558 890 578 82 82 1925.5925611166 37 37 37 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 -0.0506798015 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 578 A 558 A 558 890 578 82 82 1927.0487307378 37 37 37 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 -0.0508188100 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 578 A 558 A 558 890 578 82 82 1925.6631936569 37 37 37 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 -0.0506880853 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 578 A 558 A 558 890 578 82 82 1926.5416546529 37 37 37 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 -0.0507694316 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 578 A 558 A 558 890 578 82 82 1926.2278549277 37 37 37 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 -0.0507369951 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 578 A 558 A 558 890 578 82 82 1926.2537835871 37 37 37 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 -0.0507375585 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 578 A 558 A 558 890 578 82 82 1926.4141535660 37 37 37 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 -0.0507538486 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 578 A 558 A 558 890 578 82 82 1926.3561849132 37 37 37 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 -0.0507498014 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 578 A 558 A 558 890 578 82 82 1926.3948865114 37 37 37 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 -0.0507530371 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= 558 RedAO= T EigKep= 2.22D-06 NBF= 558 NBsUse= 555 1.00D-06 EigRej= 9.45D-07 NBFU= 555 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= 575 575 575 575 575 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1703.36407778782 -1703.58085496046 -0.216777172634 -1703.88892371674 -0.308068756286 -1703.90237756133 -0.013453844585 -1703.91376398069 -0.011386419366 -1703.91417094181 -0.000406961117 -1703.91422204126 -0.000051099453 -1703.91422476949 -0.000002728225 -1703.91422503945 -0.000000269961 -1703.91422508361 -0.000000044161 -1703.91422508565 -0.000000002042 -1703.91422508595 -0.000000000292 -1703.91422508610 -0.000000000158 -1703.91422508616 -0.000000000059 -1703.91422508625 -0.000000000089 -1703.91422509 15 1.698971968114e+03 -7.896468471270e+03 2.550260312497e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605344992 LenY= 6605010330 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. -1.75465601e-01 -1.15156734e+00 5.07657748e-01 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 17 17 8 7 7 7 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 0.004191718 -0.002835293 -0.013401890 -0.008807467 0.012372521 0.000032212 0.003290217 -0.005489041 0.013141720 0.007513525 -0.001099346 -0.008362615 0.006012576 -0.005396650 0.016941650 -0.015550535 0.002385269 -0.002955979 0.001460219 0.003146325 -0.011059401 0.003187403 -0.002312901 -0.003424458 0.007038816 -0.003959346 -0.004990516 0.002477526 -0.000756262 0.002502246 0.000031894 0.000564771 0.001980404 -0.001170348 0.002718923 0.001848375 -0.001344898 0.001904482 0.004083075 0.000461722 -0.000800853 0.004425799 0.000107044 0.001596911 -0.003347515 -0.001541323 0.002640058 -0.004006415 -0.001078558 0.000810187 0.005279135 0.002823050 0.002802000 -0.017114540 0.004751275 -0.006545440 -0.000308516 -0.012298818 -0.001698160 0.012923654 -0.000599348 0.000607887 0.000124772 -0.000632170 -0.001146786 0.000953100 0.000047498 -0.000045019 0.001940219 -0.000296182 0.000971532 0.000105741 -0.001323332 -0.000724881 0.001138395 0.001820894 -0.000253831 -0.000650792 0.001267060 0.001008942 0.001440281 -0.001355389 -0.000339717 -0.000019899 -0.001464966 -0.000496332 0.000825325 0.000545034 -0.001411616 0.000025565 -0.001267159 -0.001052436 -0.000656061 -0.000307447 0.002483798 -0.000016581 0.002132397 -0.000818582 -0.000251451 0.000029078 0.000191592 -0.000337042 -0.000582882 0.000874168 0.000570322 0.000714462 0.000261850 0.000230572 -0.000282586 -0.000158727 0.000391110 0.017114540 0.004763130 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1703.91788210827 -1703.91788359117 -0.000001482897 -1703.91788360051 -0.000000009346 -1703.91788360603 -0.000000005514 -1703.91788360655 -0.000000000519 -1703.91788360663 -0.000000000081 -1703.91788360674 -0.000000000114 -1703.91788360664 0.000000000105 -1703.91788360671 -0.000000000068 -1703.91788361 9 1.698348695097e+03 -7.861945440462e+03 2.533328458924e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605344992 LenY= 6605010330 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) PT332234.800S Wed Jul 14 07:06:30 2021 7.30822434e-02 -1.12004409e+00 5.35549533e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1703.9178836 2.574E-9 5.765E-6 -6.501112,-0.7366511,7.2377631,-2.4068423,-5.1660896,4.4392152 C01 [X(C14H17Cl2N3O1)] 1.0428569 -0.3804387 -0.5606862 0.000008382 -0.000003561 -0.000001699 0.000002385 -0.000000255 -0.000020569 -0.000008038 0.000005244 0.000005076 0.000005347 -0.000005455 0.000004588 -0.000002538 0.000009664 -0.000001021 0.000002207 -0.000000479 -0.000003252 -0.000000662 0.000000821 0.000004693 0.000000416 -0.000002438 0.000007291 -0.000000518 -0.000004104 0.000002951 -0.000001468 0.000000735 0.000007926 -0.000001176 -0.000001458 0.000000130 0.000000056 0.000000392 0.000004254 0.000001618 -0.000004565 -0.000007896 -0.000002079 0.000003853 -0.000004456 0.000002765 -0.000002531 0.000000703 0.000004899 -0.000003436 -0.000010537 -0.000002767 0.000002586 -0.000009662 0.000002568 0.000003516 -0.000007292 -0.000001802 0.000005475 -0.000014214 -0.000011558 -0.000001059 0.000003105 0.000004738 -0.000004564 0.000007659 0.000000138 -0.000001668 0.000012905 -0.000000075 -0.000001239 0.000011654 0.000004597 -0.000005868 0.000008331 -0.000005202 0.000003311 0.000009259 -0.000000586 -0.000000384 0.000011406 -0.000003391 0.000003058 0.000003767 -0.000001589 0.000002208 -0.000001036 -0.000004023 0.000006138 0.000005740 -0.000006051 0.000006816 -0.000002366 0.000005168 -0.000004997 0.000000737 0.000003901 -0.000003005 -0.000002300 0.000004554 -0.000005280 0.000005094 0.000006525 -0.000005377 -0.000012571 -0.000006158 0.000007430 -0.000012982 0.000005648 -0.000006079 -0.000002309 -0.000006230 0.000006555 -0.000003108 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization hexaconazole CONF8 water EM64L-G16RevC.01 105 C1[X(C14H17Cl2N3O)] 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 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization hexaconazole CONF8 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 35 35 16 14 14 14 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 34.9688527 15.9949146 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 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 3 0 2 2 2 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 14.2400000 5.6000000 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 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/hexaconazole/water/CONF8/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 1 2 3 3 4 4 4 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 15 16 16 17 17 18 20 13 19 7 29 5 9 18 20 18 20 8 9 11 10 21 22 23 24 12 25 26 13 14 15 27 28 16 17 30 31 32 33 19 34 19 35 36 37 1.7734 1.762 1.4339 0.9723 1.3652 1.4574 1.3426 1.3227 1.3286 1.36 1.5439 1.5534 1.5469 1.539 1.0894 1.0948 1.0896 1.0856 1.5375 1.0934 1.0965 1.4037 1.4014 1.5308 1.0961 1.0926 1.3933 1.3893 1.0803 1.0922 1.0942 1.0955 1.3866 1.0813 1.3871 1.0822 1.0783 1.0788 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 5 5 9 4 18 3 3 3 8 8 9 7 7 7 10 10 21 4 4 4 7 7 23 8 8 8 12 12 25 7 7 13 10 10 10 15 15 27 1 1 11 11 11 17 12 12 12 31 31 32 13 13 19 14 14 19 4 4 6 2 2 16 5 5 6 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 29 9 18 18 20 20 8 9 11 9 11 11 10 21 22 21 22 22 7 23 24 23 24 24 12 25 26 25 26 26 13 14 14 15 27 28 27 28 28 11 16 16 17 30 30 31 32 33 32 33 33 19 34 34 19 35 35 6 36 36 16 17 17 6 37 37 108.3973 120.696 109.2742 128.9136 102.8126 102.8399 105.7439 107.2454 110.1644 108.6935 113.8487 110.8256 116.4593 109.3775 105.7222 110.4353 107.923 106.344 111.5263 108.7658 107.4508 108.087 112.3229 108.6027 117.5554 109.0184 106.5579 109.1457 107.8833 106.0673 125.3799 118.8501 115.7681 114.2529 107.4463 110.4386 108.8008 109.5119 106.0341 123.0228 114.3072 122.669 123.1574 118.6062 118.2281 111.9936 110.916 110.972 107.3363 107.6375 107.792 118.7928 120.3587 120.8483 118.551 120.5022 120.9464 110.437 122.9083 126.6449 119.079 119.8673 121.0533 114.6163 121.7974 123.5847 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 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 29 29 29 9 18 5 5 5 18 18 18 5 5 9 9 4 4 20 20 18 18 3 3 3 9 9 9 11 11 11 3 3 3 8 8 8 11 11 11 3 3 8 8 9 9 7 7 7 21 21 21 22 22 22 8 8 8 25 25 25 26 26 26 7 7 14 14 7 7 13 13 10 10 10 27 27 27 28 28 28 1 1 11 11 11 11 30 30 13 13 34 34 14 14 35 35 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 7 7 7 5 5 9 9 9 9 9 9 18 18 18 18 20 20 18 18 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 8 9 11 20 20 7 23 24 7 23 24 6 36 6 36 6 37 4 36 5 37 10 21 22 10 21 22 10 21 22 4 23 24 4 23 24 4 23 24 13 14 13 14 13 14 12 25 26 12 25 26 12 25 26 15 27 28 15 27 28 15 27 28 1 16 1 16 17 30 17 30 31 32 33 31 32 33 31 32 33 19 34 19 34 19 35 19 35 2 17 2 17 2 16 2 16 -161.4915 -45.6308 75.0703 170.0485 1.0944 -62.6263 56.484 173.8695 103.9332 -136.9565 -19.571 -1.5201 179.5491 -169.296 11.7732 -0.3427 179.2086 1.2184 -179.9003 -0.5298 179.928 -53.1243 -179.1726 66.6913 -167.9943 65.9573 -48.1788 67.9542 -58.0942 -172.2302 72.161 -47.3522 -167.1456 -173.9501 66.5367 -53.2567 -48.1205 -167.6336 72.5729 -178.5399 0.9389 62.8807 -117.6406 -60.0123 119.4665 -74.1924 50.638 164.7105 51.3245 176.1549 -69.7726 167.1817 -67.9878 46.0846 -61.3214 177.8743 62.6544 173.9116 53.1073 -62.1127 59.0853 -61.719 -176.939 0.9037 -179.4784 -178.5893 1.0286 179.6211 0.6928 -0.8508 -179.7791 64.6517 -175.4542 -55.6646 -175.2989 -55.4048 64.3848 -59.8192 60.0749 179.8645 179.1606 -0.6705 -0.4879 179.681 0.1332 -179.6624 179.0652 -0.7303 179.9452 -0.2983 -0.2246 179.5319 -179.7759 0.4695 0.0187 -179.7359 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00047 0.00216 0.00357 0.00430 0.00568 0.00632 0.00824 0.00965 0.01279 0.01531 0.01701 0.01831 0.02058 0.02422 0.02457 0.02525 0.02656 0.02943 0.03211 0.03660 0.03676 0.03843 0.03898 0.03940 0.04240 0.04392 0.04505 0.04540 0.04940 0.05645 0.06066 0.06243 0.07124 0.07227 0.07497 0.07710 0.08060 0.08119 0.08415 0.10434 0.11229 0.11335 0.11642 0.11872 0.11930 0.11998 0.12318 0.12528 0.12912 0.14000 0.14645 0.15357 0.15664 0.16955 0.17942 0.18462 0.18705 0.19422 0.20391 0.21047 0.21728 0.22007 0.23216 0.23724 0.24885 0.25173 0.25596 0.25947 0.26458 0.26991 0.28363 0.28859 0.30274 0.30747 0.32250 0.32391 0.32784 0.32899 0.33178 0.33470 0.34052 0.34217 0.34349 0.34583 0.35116 0.35661 0.36197 0.36255 0.36421 0.36809 0.37211 0.37517 0.38736 0.39695 0.40523 0.43051 0.43424 0.45952 0.46346 0.46859 0.48240 0.49991 0.50422 0.55676 0.62562 Angle between quadratic step and forces= 77.03 degrees. 1 2 0.00014221 0.00000001 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 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 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 3.35131 3.32977 2.70967 1.83743 2.57978 2.75407 2.53719 2.49955 2.51077 2.57010 2.91746 2.93549 2.92325 2.90828 2.05865 2.06885 2.05903 2.05147 2.90553 2.06629 2.07202 2.65261 2.64826 2.89275 2.07135 2.06476 2.63299 2.62534 2.04149 2.06391 2.06766 2.07020 2.62025 2.04334 2.62124 2.04497 2.03771 2.03864 1.89189 2.10654 1.90719 2.24997 1.79442 1.79490 1.84558 1.87179 1.92273 1.89706 1.98703 1.93427 2.03260 1.90900 1.84520 1.92746 1.88361 1.85605 1.94650 1.89832 1.87537 1.88647 1.96040 1.89548 2.05173 1.90273 1.85979 1.90495 1.88292 1.85122 2.18829 2.07433 2.02054 1.99409 1.87529 1.92752 1.89893 1.91134 1.85064 2.14715 1.99504 2.14098 2.14950 2.07007 2.06347 1.95466 1.93585 1.93683 1.87337 1.87863 1.88132 2.07333 2.10066 2.10920 2.06911 2.10316 2.11091 1.92749 2.14515 2.21037 2.07832 2.09208 2.11278 2.00043 2.12577 2.15696 -2.81856 -0.79641 1.31022 2.96791 0.01910 -1.09304 0.98583 3.03460 1.81398 -2.39034 -0.34158 -0.02653 3.13372 -2.95477 0.20548 -0.00598 3.12778 0.02127 -3.13985 -0.00925 3.14034 -0.92719 -3.12715 1.16398 -2.93205 1.15117 -0.84088 1.18602 -1.01393 -3.00598 1.25945 -0.82645 -2.91724 -3.03600 1.16129 -0.92950 -0.83986 -2.92576 1.26664 -3.11611 0.01639 1.09747 -2.05322 -1.04741 2.08508 -1.29490 0.88380 2.87474 0.89578 3.07448 -1.21776 2.91787 -1.18661 0.80433 -1.07026 3.10449 1.09352 3.03533 0.92690 -1.08407 1.03123 -1.07720 -3.08817 0.01577 -3.13249 -3.11697 0.01795 3.13498 0.01209 -0.01485 -3.13774 1.12838 -3.06225 -0.97153 -3.05954 -0.96700 1.12373 -1.04404 1.04850 3.13923 3.12694 -0.01170 -0.00852 3.13603 0.00232 -3.13570 3.12528 -0.01275 3.14064 -0.00521 -0.00392 3.13342 -3.13768 0.00819 0.00033 -3.13698 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00006 -0.00007 -0.00006 0.00005 0.00004 0.00008 0.00006 0.00007 0.00009 0.00007 0.00008 -0.00003 0.00000 -0.00004 -0.00001 -0.00003 -0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00005 -0.00005 -0.00005 -0.00004 -0.00004 -0.00004 -0.00006 -0.00007 -0.00007 0.00009 0.00010 0.00010 0.00008 0.00008 0.00009 0.00010 0.00011 0.00011 0.00002 0.00005 0.00003 0.00005 0.00002 0.00004 -0.00008 -0.00007 -0.00007 -0.00007 -0.00006 -0.00006 -0.00007 -0.00006 -0.00006 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00005 0.00000 -0.00008 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00008 0.00008 0.00008 0.00009 0.00009 0.00009 0.00008 0.00008 0.00008 0.00006 0.00005 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00006 -0.00007 -0.00006 0.00005 0.00004 0.00008 0.00006 0.00007 0.00009 0.00007 0.00008 -0.00003 0.00000 -0.00004 -0.00001 -0.00003 -0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00005 -0.00005 -0.00005 -0.00004 -0.00004 -0.00004 -0.00006 -0.00007 -0.00007 0.00009 0.00010 0.00010 0.00008 0.00008 0.00009 0.00010 0.00011 0.00011 0.00002 0.00005 0.00003 0.00005 0.00002 0.00004 -0.00008 -0.00007 -0.00007 -0.00007 -0.00006 -0.00006 -0.00007 -0.00006 -0.00006 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00005 0.00000 -0.00008 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00008 0.00008 0.00008 0.00009 0.00009 0.00009 0.00008 0.00008 0.00008 0.00006 0.00005 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 3.35130 3.32976 2.70967 1.83742 2.57977 2.75406 2.53720 2.49956 2.51077 2.57010 2.91747 2.93549 2.92325 2.90829 2.05865 2.06885 2.05903 2.05147 2.90553 2.06629 2.07202 2.65261 2.64826 2.89276 2.07135 2.06476 2.63299 2.62534 2.04149 2.06391 2.06766 2.07020 2.62026 2.04334 2.62125 2.04497 2.03771 2.03864 1.89190 2.10655 1.90719 2.24996 1.79443 1.79491 1.84557 1.87178 1.92272 1.89705 1.98705 1.93429 2.03260 1.90900 1.84519 1.92746 1.88361 1.85605 1.94651 1.89832 1.87538 1.88646 1.96040 1.89548 2.05173 1.90273 1.85979 1.90496 1.88291 1.85123 2.18830 2.07432 2.02053 1.99409 1.87529 1.92752 1.89894 1.91134 1.85064 2.14716 1.99504 2.14098 2.14950 2.07007 2.06347 1.95466 1.93585 1.93683 1.87337 1.87863 1.88132 2.07333 2.10065 2.10920 2.06911 2.10316 2.11091 1.92748 2.14516 2.21038 2.07832 2.09208 2.11277 2.00041 2.12577 2.15697 -2.81861 -0.79648 1.31017 2.96795 0.01914 -1.09296 0.98589 3.03466 1.81407 -2.39027 -0.34150 -0.02656 3.13373 -2.95481 0.20547 -0.00601 3.12778 0.02128 -3.13988 -0.00923 3.14032 -0.92724 -3.12721 1.16393 -2.93209 1.15113 -0.84092 1.18596 -1.01400 -3.00605 1.25954 -0.82636 -2.91714 -3.03592 1.16137 -0.92941 -0.83976 -2.92565 1.26675 -3.11609 0.01643 1.09751 -2.05316 -1.04739 2.08512 -1.29498 0.88373 2.87467 0.89571 3.07442 -1.21783 2.91780 -1.18667 0.80427 -1.07027 3.10448 1.09351 3.03532 0.92688 -1.08409 1.03122 -1.07722 -3.08818 0.01572 -3.13249 -3.11705 0.01793 3.13498 0.01209 -0.01482 -3.13771 1.12846 -3.06217 -0.97145 -3.05946 -0.96691 1.12381 -1.04396 1.04859 3.13931 3.12700 -0.01165 -0.00851 3.13603 0.00231 -3.13571 3.12527 -0.01275 3.14063 -0.00520 -0.00392 3.13343 -3.13768 0.00819 0.00033 -3.13699 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.000490 0.000142 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.493119e-09 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 1 2 3 3 4 4 4 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 15 16 16 17 17 18 20 13 19 7 29 5 9 18 20 18 20 8 9 11 10 21 22 23 24 12 25 26 13 14 15 27 28 16 17 30 31 32 33 19 34 19 35 36 37 1.7734 1.762 1.4339 0.9723 1.3652 1.4574 1.3426 1.3227 1.3286 1.36 1.5439 1.5534 1.5469 1.539 1.0894 1.0948 1.0896 1.0856 1.5375 1.0934 1.0965 1.4037 1.4014 1.5308 1.0961 1.0926 1.3933 1.3893 1.0803 1.0922 1.0942 1.0955 1.3866 1.0813 1.3871 1.0822 1.0783 1.0788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 5 5 9 4 18 3 3 3 8 8 9 7 7 7 10 10 21 4 4 4 7 7 23 8 8 8 12 12 25 7 7 13 10 10 10 15 15 27 1 1 11 11 11 17 12 12 12 31 31 32 13 13 19 14 14 19 4 4 6 2 2 16 5 5 6 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 29 9 18 18 20 20 8 9 11 9 11 11 10 21 22 21 22 22 7 23 24 23 24 24 12 25 26 25 26 26 13 14 14 15 27 28 27 28 28 11 16 16 17 30 30 31 32 33 32 33 33 19 34 34 19 35 35 6 36 36 16 17 17 6 37 37 108.3973 120.696 109.2742 128.9136 102.8126 102.8399 105.7439 107.2454 110.1644 108.6935 113.8487 110.8256 116.4593 109.3775 105.7222 110.4353 107.923 106.344 111.5263 108.7658 107.4508 108.087 112.3229 108.6027 117.5554 109.0184 106.5579 109.1457 107.8833 106.0673 125.3799 118.8501 115.7681 114.2529 107.4463 110.4386 108.8008 109.5119 106.0341 123.0228 114.3072 122.669 123.1574 118.6062 118.2281 111.9936 110.916 110.972 107.3363 107.6375 107.792 118.7928 120.3587 120.8483 118.551 120.5022 120.9464 110.437 122.9083 126.6449 119.079 119.8673 121.0533 114.6163 121.7974 123.5847 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 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 29 29 29 9 18 5 5 5 18 18 18 5 5 9 9 4 4 20 20 18 18 3 3 3 9 9 9 11 11 11 3 3 3 8 8 8 11 11 11 3 3 8 8 9 9 7 7 7 21 21 21 22 22 22 8 8 8 25 25 25 26 26 26 7 7 14 14 7 7 13 13 10 10 10 27 27 27 28 28 28 1 1 11 11 11 11 30 30 13 13 34 34 14 14 35 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 7 7 7 5 5 9 9 9 9 9 9 18 18 18 18 20 20 18 18 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 8 9 11 20 20 7 23 24 7 23 24 6 36 6 36 6 37 4 36 5 37 10 21 22 10 21 22 10 21 22 4 23 24 4 23 24 4 23 24 13 14 13 14 13 14 12 25 26 12 25 26 12 25 26 15 27 28 15 27 28 15 27 28 1 16 1 16 17 30 17 30 31 32 33 31 32 33 31 32 33 19 34 19 34 19 35 19 35 2 17 2 17 2 16 2 -161.4915 -45.6308 75.0703 170.0485 1.0944 -62.6263 56.484 173.8695 103.9332 -136.9565 -19.571 -1.5201 179.5491 -169.296 11.7732 -0.3427 179.2086 1.2184 -179.9003 -0.5298 179.928 -53.1243 -179.1726 66.6913 -167.9943 65.9573 -48.1788 67.9542 -58.0942 -172.2302 72.161 -47.3522 -167.1456 -173.9501 66.5367 -53.2567 -48.1205 -167.6336 72.5729 -178.5399 0.9389 62.8807 -117.6406 -60.0123 119.4665 -74.1924 50.638 164.7105 51.3245 176.1549 -69.7726 167.1817 -67.9878 46.0846 -61.3214 177.8743 62.6544 173.9116 53.1073 -62.1127 59.0853 -61.719 -176.939 0.9037 -179.4784 -178.5893 1.0286 179.6211 0.6928 -0.8508 -179.7791 64.6517 -175.4542 -55.6646 -175.2989 -55.4048 64.3848 -59.8192 60.0749 179.8645 179.1606 -0.6705 -0.4879 179.681 0.1332 -179.6624 179.0652 -0.7303 179.9452 -0.2983 -0.2246 179.5319 -179.7759 0.4695 0.0187 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1926.3948865114 37 37 37 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 -0.0507530371 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.366338 0.000000 4.687876 6.703824 0.000000 3.870668 6.536555 2.981994 0.000000 5.073128 6.822553 2.895576 1.365159 0.000000 4.930873 6.167655 4.760633 2.194014 2.257852 0.000000 3.273690 6.126120 1.433895 2.489658 3.054157 4.389510 0.000000 3.419747 6.915266 2.375053 3.819892 4.501126 5.819544 1.543855 0.000000 3.301889 6.866206 2.406196 1.457390 2.453350 3.608303 1.553393 2.516703 0.000000 4.449133 7.032039 2.894509 5.098550 5.549549 6.977680 2.620935 1.538997 3.932989 0.000000 2.797985 4.581071 2.445044 2.875944 3.426391 4.106224 1.546916 2.589913 2.552372 3.253901 0.000000 4.392797 6.073523 3.799833 5.778482 6.256497 7.361106 3.372644 2.630939 4.803172 1.537540 3.283576 0.000000 1.773435 4.014312 3.787674 3.462343 4.314351 4.330073 2.622552 3.276246 3.199387 4.003126 1.403699 3.720304 0.000000 4.053720 4.016196 2.720070 3.574218 3.631751 4.336745 2.539474 3.635380 3.615358 3.873839 1.401399 3.667673 2.375846 0.000000 3.923150 6.116763 4.923880 6.322467 7.056521 7.829891 4.111702 3.204108 5.294661 2.576991 3.856089 1.530778 3.734781 4.513448 0.000000 2.668453 2.720707 4.889198 4.488376 5.187868 4.783502 3.903369 4.570308 4.500472 5.050372 2.454206 4.408595 1.393319 2.766545 4.292076 0.000000 4.542296 2.731877 4.102858 4.574057 4.623243 4.787167 3.846381 4.838250 4.807825 4.947860 2.454320 4.366585 2.773378 1.389268 4.998220 2.414724 0.000000 3.776915 6.121330 4.167296 1.342624 2.208243 1.328641 3.485352 4.772789 2.526826 6.056601 3.361362 6.506668 3.476244 4.000835 6.846951 4.208270 4.655593 0.000000 3.975776 1.762039 4.996574 4.948314 5.305461 4.988771 4.364227 5.201957 5.152394 5.436603 2.819069 4.680718 2.392688 2.386663 4.881671 1.386579 1.387102 4.734854 0.000000 5.538356 6.578554 4.063391 2.100972 1.322705 1.360038 4.107222 5.610307 3.491393 6.644092 4.067778 7.162752 4.708673 4.071508 7.880954 5.293551 4.723232 2.101933 5.289100 0.000000 2.658112 6.808708 3.325849 4.091293 5.023035 5.980857 2.164789 1.089391 2.786459 2.173944 2.815256 2.842761 3.005062 4.060014 2.852555 4.282724 5.090993 4.811046 5.161920 6.014626 0.000000 4.140719 7.945731 2.614444 3.989078 4.619272 6.138178 2.120860 1.094789 2.583751 2.145711 3.485386 3.522177 4.217640 4.499784 4.091696 5.562946 5.782200 5.076183 6.210842 5.837151 1.748304 0.000000 4.239225 7.894541 2.528566 2.081560 2.716425 4.240069 2.156661 2.774983 1.089591 4.138044 3.471373 5.273723 4.241935 4.418313 5.867511 5.563488 5.698717 3.280296 6.165417 3.905835 3.214259 2.397216 0.000000 2.625710 6.965052 3.358783 2.061895 3.319278 3.927181 2.207390 2.728418 1.085591 4.244129 2.925402 5.006535 3.098065 4.192220 5.180217 4.402543 5.241219 2.650018 5.309528 4.150960 2.561285 2.823373 1.766461 0.000000 5.253247 7.313914 2.497656 5.185799 5.366916 7.036339 2.799917 2.158900 4.157178 1.093432 3.531241 2.159257 4.557992 3.836808 3.501042 5.562558 4.979554 6.261607 5.722912 6.498428 3.065166 2.515814 4.224019 4.708135 0.000000 5.028975 7.988060 3.776509 5.902158 6.415349 7.881820 3.502236 2.128979 4.608955 1.096467 4.266527 2.145147 4.881602 4.965365 2.793830 5.945475 6.016331 6.884850 6.429216 7.565456 2.527030 2.336662 4.653494 4.794502 1.749706 0.000000 5.474329 6.634744 4.456488 6.727246 7.079201 8.296204 4.293179 3.528928 5.767090 2.139168 4.236798 1.096111 4.741432 4.378813 2.150871 5.298702 4.974769 7.506782 5.390244 8.000849 3.839278 4.276878 6.147542 6.041318 2.411066 2.449691 0.000000 4.218545 5.105388 3.511698 5.357837 5.734912 6.708721 3.135848 2.923841 4.623868 2.175121 2.635739 1.092625 3.141194 2.730643 2.157404 3.653939 3.305934 5.988393 3.709656 6.510104 3.204025 3.926854 5.235198 4.924085 2.512735 3.059313 1.748395 0.000000 5.029734 6.722945 0.972324 2.533714 2.077670 4.092866 1.970154 3.213027 2.446133 3.857417 2.727753 4.670574 4.051267 2.798239 5.759699 5.061366 4.108445 3.711272 5.066802 3.226887 4.067024 3.384044 2.560719 3.505027 3.440366 4.744380 5.333456 4.246497 0.000000 4.931880 4.856989 2.278750 3.769268 3.482382 4.638413 2.695909 3.804463 3.818085 3.886854 2.140256 3.906189 3.360139 1.080308 5.027998 3.846690 2.125293 4.433085 3.358512 4.049489 4.474342 4.512619 4.404614 4.604064 3.546701 4.969364 4.450639 3.046339 2.265798 0.000000 2.879265 5.754326 4.795254 5.677749 6.561170 7.114348 3.723853 2.962475 4.691746 2.896045 3.378748 2.188233 2.969397 4.275839 1.092172 3.608393 4.761054 6.068462 4.456003 7.315277 2.324613 3.888026 5.370000 4.415545 3.895244 3.232100 3.074871 2.519797 5.545888 4.951306 0.000000 4.471579 5.769768 5.725760 7.074789 7.772456 8.385425 4.955615 4.223274 6.174202 3.519071 4.422298 2.176315 4.142425 4.866925 1.094159 4.353135 5.062448 7.481102 4.806324 8.488779 3.874394 5.156157 6.827865 6.056852 4.316912 3.768803 2.467998 2.506461 6.512553 5.444448 1.761306 0.000000 4.512537 7.191380 5.484655 6.951215 7.731620 8.609890 4.701031 3.502642 5.776815 2.814082 4.723310 2.178033 4.631405 5.478012 1.095503 5.291014 6.060098 7.547731 5.958692 8.645723 3.085874 4.169964 6.206720 5.589884 3.782833 2.586127 2.527064 3.073777 6.380216 5.912757 1.765791 1.769135 0.000000 2.755878 2.863489 5.871698 5.207943 6.031793 5.346222 4.773547 5.291139 5.210881 5.808621 3.427580 5.092089 2.152536 3.847804 4.670225 1.081289 3.396657 4.740673 2.151595 6.050256 4.813914 6.262579 6.284698 4.916531 6.435587 6.606743 5.976853 4.452039 6.057172 4.927975 3.886379 4.611680 5.598952 0.000000 5.624144 2.884147 4.679426 5.340281 5.152286 5.354709 4.690355 5.698160 5.678700 5.647771 3.427924 5.025193 3.855490 2.151112 5.784249 3.398042 1.082152 5.435833 2.153810 5.144836 6.053044 6.605481 6.496937 6.210010 5.519514 6.717954 5.456745 3.936632 4.598910 2.449611 5.678669 5.755260 6.844583 4.295259 0.000000 3.196891 6.109897 4.804459 2.130381 3.236251 2.153660 3.847385 4.908776 2.860663 6.252306 3.621275 6.611266 3.330163 4.471807 6.706956 4.011613 5.012688 1.078311 4.800815 3.158265 4.703358 5.253800 3.687839 2.550989 6.631317 7.008685 7.666307 6.162291 4.515750 5.083452 5.811802 7.312868 7.366977 4.319844 5.895041 0.000000 6.553739 6.974720 4.678507 3.141125 2.101693 2.153311 4.959126 6.477132 4.475722 7.391585 4.877280 7.884427 5.590520 4.620429 8.707328 6.046568 5.144337 3.144200 5.834811 1.078801 6.966025 6.691241 4.791499 5.201713 7.123971 8.337490 8.645724 7.172058 3.758763 4.437049 8.208777 9.272671 9.502732 6.828226 5.356700 4.171606 0.000000 C14H17Cl2N3O 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 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3067101 0.2775623 0.1955239 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= 558 RedAO= T EigKep= 2.22D-06 NBF= 558 NBsUse= 555 1.00D-06 EigRej= 9.45D-07 NBFU= 555 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= 575 575 575 575 575 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1703.91788360669 -1703.91788361 1 1.698348694673e+03 -7.861945441403e+03 2.533328460288e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605344992 LenY= 6605010330 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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. 11426 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= 850000000 NMat= 111 IRICut= 277 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 3.88D-14 1.00D-09 XBig12= 2.10D+02 5.80D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 3.88D-14 1.00D-09 XBig12= 3.57D+01 1.11D+00. 111 vectors produced by pass 2 Test12= 3.88D-14 1.00D-09 XBig12= 2.82D-01 4.43D-02. 111 vectors produced by pass 3 Test12= 3.88D-14 1.00D-09 XBig12= 1.76D-03 3.11D-03. 111 vectors produced by pass 4 Test12= 3.88D-14 1.00D-09 XBig12= 4.98D-06 1.68D-04. 100 vectors produced by pass 5 Test12= 3.88D-14 1.00D-09 XBig12= 1.01D-08 7.42D-06. 39 vectors produced by pass 6 Test12= 3.88D-14 1.00D-09 XBig12= 1.47D-11 2.51D-07. 3 vectors produced by pass 7 Test12= 3.88D-14 1.00D-09 XBig12= 1.92D-14 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 697 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 297.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 270.934 -36.255 316.253 -12.829 -11.874 306.726 276.501 -42.913 331.480 -16.790 -13.833 340.429 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT111214.300S Wed Jul 14 09:02:35 2021 7.30824305e-02 -1.12004436e+00 5.35549593e-01 2.70933783e+02 -3.62552336e+01 3.16253402e+02 -1.28290910e+01 -1.18741266e+01 3.06725679e+02 -9.8007 -0.0013 0.0017 0.0021 2.6883 8.2755 15.6284 29.7200 38.6728 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.4338 29.6261 38.6302 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-0.000002538 0.000009668 -0.000001029 0.000002204 -0.000000480 -0.000003250 -0.000000664 0.000000828 0.000004686 0.000000415 -0.000002443 0.000007286 -0.000000523 -0.000004104 0.000002950 -0.000001469 0.000000738 0.000007927 -0.000001188 -0.000001443 0.000000123 0.000000053 0.000000395 0.000004252 0.000001628 -0.000004583 -0.000007873 -0.000002071 0.000003844 -0.000004462 0.000002767 -0.000002533 0.000000704 0.000004904 -0.000003442 -0.000010541 -0.000002756 0.000002568 -0.000009649 0.000002582 0.000003514 -0.000007291 -0.000001816 0.000005497 -0.000014222 -0.000011560 -0.000001061 0.000003110 0.000004738 -0.000004564 0.000007661 0.000000138 -0.000001668 0.000012905 -0.000000075 -0.000001239 0.000011654 0.000004597 -0.000005868 0.000008333 -0.000005201 0.000003311 0.000009259 -0.000000585 -0.000000384 0.000011406 -0.000003391 0.000003058 0.000003768 -0.000001586 0.000002208 -0.000001037 -0.000004019 0.000006140 0.000005739 -0.000006052 0.000006818 -0.000002368 0.000005169 -0.000004997 0.000000738 0.000003901 -0.000003005 -0.000002300 0.000004551 -0.000005279 0.000005094 0.000006524 -0.000005376 -0.000012569 -0.000006159 0.000007432 -0.000012980 0.000005647 -0.000006080 -0.000002308 -0.000006230 0.000006555 -0.000003109 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 14-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C14H17Cl2N3O)] 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 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/hexaconazole/water/CONF8/opt- #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 hexaconazole CONF8 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 35 35 16 14 14 14 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 34.9688527 15.9949146 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 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 3 0 2 2 2 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 14.2400000 5.6000000 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 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 578 A 558 A 558 890 578 82 82 1926.3948865114 37 37 37 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 -0.0507530371 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.366338 0.000000 4.687876 6.703824 0.000000 3.870668 6.536555 2.981994 0.000000 5.073128 6.822553 2.895576 1.365159 0.000000 4.930873 6.167655 4.760633 2.194014 2.257852 0.000000 3.273690 6.126120 1.433895 2.489658 3.054157 4.389510 0.000000 3.419747 6.915266 2.375053 3.819892 4.501126 5.819544 1.543855 0.000000 3.301889 6.866206 2.406196 1.457390 2.453350 3.608303 1.553393 2.516703 0.000000 4.449133 7.032039 2.894509 5.098550 5.549549 6.977680 2.620935 1.538997 3.932989 0.000000 2.797985 4.581071 2.445044 2.875944 3.426391 4.106224 1.546916 2.589913 2.552372 3.253901 0.000000 4.392797 6.073523 3.799833 5.778482 6.256497 7.361106 3.372644 2.630939 4.803172 1.537540 3.283576 0.000000 1.773435 4.014312 3.787674 3.462343 4.314351 4.330073 2.622552 3.276246 3.199387 4.003126 1.403699 3.720304 0.000000 4.053720 4.016196 2.720070 3.574218 3.631751 4.336745 2.539474 3.635380 3.615358 3.873839 1.401399 3.667673 2.375846 0.000000 3.923150 6.116763 4.923880 6.322467 7.056521 7.829891 4.111702 3.204108 5.294661 2.576991 3.856089 1.530778 3.734781 4.513448 0.000000 2.668453 2.720707 4.889198 4.488376 5.187868 4.783502 3.903369 4.570308 4.500472 5.050372 2.454206 4.408595 1.393319 2.766545 4.292076 0.000000 4.542296 2.731877 4.102858 4.574057 4.623243 4.787167 3.846381 4.838250 4.807825 4.947860 2.454320 4.366585 2.773378 1.389268 4.998220 2.414724 0.000000 3.776915 6.121330 4.167296 1.342624 2.208243 1.328641 3.485352 4.772789 2.526826 6.056601 3.361362 6.506668 3.476244 4.000835 6.846951 4.208270 4.655593 0.000000 3.975776 1.762039 4.996574 4.948314 5.305461 4.988771 4.364227 5.201957 5.152394 5.436603 2.819069 4.680718 2.392688 2.386663 4.881671 1.386579 1.387102 4.734854 0.000000 5.538356 6.578554 4.063391 2.100972 1.322705 1.360038 4.107222 5.610307 3.491393 6.644092 4.067778 7.162752 4.708673 4.071508 7.880954 5.293551 4.723232 2.101933 5.289100 0.000000 2.658112 6.808708 3.325849 4.091293 5.023035 5.980857 2.164789 1.089391 2.786459 2.173944 2.815256 2.842761 3.005062 4.060014 2.852555 4.282724 5.090993 4.811046 5.161920 6.014626 0.000000 4.140719 7.945731 2.614444 3.989078 4.619272 6.138178 2.120860 1.094789 2.583751 2.145711 3.485386 3.522177 4.217640 4.499784 4.091696 5.562946 5.782200 5.076183 6.210842 5.837151 1.748304 0.000000 4.239225 7.894541 2.528566 2.081560 2.716425 4.240069 2.156661 2.774983 1.089591 4.138044 3.471373 5.273723 4.241935 4.418313 5.867511 5.563488 5.698717 3.280296 6.165417 3.905835 3.214259 2.397216 0.000000 2.625710 6.965052 3.358783 2.061895 3.319278 3.927181 2.207390 2.728418 1.085591 4.244129 2.925402 5.006535 3.098065 4.192220 5.180217 4.402543 5.241219 2.650018 5.309528 4.150960 2.561285 2.823373 1.766461 0.000000 5.253247 7.313914 2.497656 5.185799 5.366916 7.036339 2.799917 2.158900 4.157178 1.093432 3.531241 2.159257 4.557992 3.836808 3.501042 5.562558 4.979554 6.261607 5.722912 6.498428 3.065166 2.515814 4.224019 4.708135 0.000000 5.028975 7.988060 3.776509 5.902158 6.415349 7.881820 3.502236 2.128979 4.608955 1.096467 4.266527 2.145147 4.881602 4.965365 2.793830 5.945475 6.016331 6.884850 6.429216 7.565456 2.527030 2.336662 4.653494 4.794502 1.749706 0.000000 5.474329 6.634744 4.456488 6.727246 7.079201 8.296204 4.293179 3.528928 5.767090 2.139168 4.236798 1.096111 4.741432 4.378813 2.150871 5.298702 4.974769 7.506782 5.390244 8.000849 3.839278 4.276878 6.147542 6.041318 2.411066 2.449691 0.000000 4.218545 5.105388 3.511698 5.357837 5.734912 6.708721 3.135848 2.923841 4.623868 2.175121 2.635739 1.092625 3.141194 2.730643 2.157404 3.653939 3.305934 5.988393 3.709656 6.510104 3.204025 3.926854 5.235198 4.924085 2.512735 3.059313 1.748395 0.000000 5.029734 6.722945 0.972324 2.533714 2.077670 4.092866 1.970154 3.213027 2.446133 3.857417 2.727753 4.670574 4.051267 2.798239 5.759699 5.061366 4.108445 3.711272 5.066802 3.226887 4.067024 3.384044 2.560719 3.505027 3.440366 4.744380 5.333456 4.246497 0.000000 4.931880 4.856989 2.278750 3.769268 3.482382 4.638413 2.695909 3.804463 3.818085 3.886854 2.140256 3.906189 3.360139 1.080308 5.027998 3.846690 2.125293 4.433085 3.358512 4.049489 4.474342 4.512619 4.404614 4.604064 3.546701 4.969364 4.450639 3.046339 2.265798 0.000000 2.879265 5.754326 4.795254 5.677749 6.561170 7.114348 3.723853 2.962475 4.691746 2.896045 3.378748 2.188233 2.969397 4.275839 1.092172 3.608393 4.761054 6.068462 4.456003 7.315277 2.324613 3.888026 5.370000 4.415545 3.895244 3.232100 3.074871 2.519797 5.545888 4.951306 0.000000 4.471579 5.769768 5.725760 7.074789 7.772456 8.385425 4.955615 4.223274 6.174202 3.519071 4.422298 2.176315 4.142425 4.866925 1.094159 4.353135 5.062448 7.481102 4.806324 8.488779 3.874394 5.156157 6.827865 6.056852 4.316912 3.768803 2.467998 2.506461 6.512553 5.444448 1.761306 0.000000 4.512537 7.191380 5.484655 6.951215 7.731620 8.609890 4.701031 3.502642 5.776815 2.814082 4.723310 2.178033 4.631405 5.478012 1.095503 5.291014 6.060098 7.547731 5.958692 8.645723 3.085874 4.169964 6.206720 5.589884 3.782833 2.586127 2.527064 3.073777 6.380216 5.912757 1.765791 1.769135 0.000000 2.755878 2.863489 5.871698 5.207943 6.031793 5.346222 4.773547 5.291139 5.210881 5.808621 3.427580 5.092089 2.152536 3.847804 4.670225 1.081289 3.396657 4.740673 2.151595 6.050256 4.813914 6.262579 6.284698 4.916531 6.435587 6.606743 5.976853 4.452039 6.057172 4.927975 3.886379 4.611680 5.598952 0.000000 5.624144 2.884147 4.679426 5.340281 5.152286 5.354709 4.690355 5.698160 5.678700 5.647771 3.427924 5.025193 3.855490 2.151112 5.784249 3.398042 1.082152 5.435833 2.153810 5.144836 6.053044 6.605481 6.496937 6.210010 5.519514 6.717954 5.456745 3.936632 4.598910 2.449611 5.678669 5.755260 6.844583 4.295259 0.000000 3.196891 6.109897 4.804459 2.130381 3.236251 2.153660 3.847385 4.908776 2.860663 6.252306 3.621275 6.611266 3.330163 4.471807 6.706956 4.011613 5.012688 1.078311 4.800815 3.158265 4.703358 5.253800 3.687839 2.550989 6.631317 7.008685 7.666307 6.162291 4.515750 5.083452 5.811802 7.312868 7.366977 4.319844 5.895041 0.000000 6.553739 6.974720 4.678507 3.141125 2.101693 2.153311 4.959126 6.477132 4.475722 7.391585 4.877280 7.884427 5.590520 4.620429 8.707328 6.046568 5.144337 3.144200 5.834811 1.078801 6.966025 6.691241 4.791499 5.201713 7.123971 8.337490 8.645724 7.172058 3.758763 4.437049 8.208777 9.272671 9.502732 6.828226 5.356700 4.171606 0.000000 C14H17Cl2N3O 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 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3067101 0.2775623 0.1955239 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= 558 RedAO= T EigKep= 2.22D-06 NBF= 558 NBsUse= 555 1.00D-06 EigRej= 9.45D-07 NBFU= 555 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= 575 575 575 575 575 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1703.91788360658 -1703.91788361 1 1.698348695147e+03 -7.861945440194e+03 2.533328458605e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605344992 LenY= 6605010330 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. PT1132.800S Wed Jul 14 09:03:51 2021 GINC-COPERNICIO PAULAPLA 14-Jul-2021 0 Wavefunction hexaconazole CONF8 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1703.9178836 RMSD=3.828e-09 Dipole=1.0428566,-0.3804385,-0.5606861 Quadrupole=-6.5011116,-0.7366512,7.2377627,-2.4068424,-5.1660901,4.4392155 PG=C01 [X(C14H17Cl2N3O1)] 0 0.5644793575 0.1197052452 -2.5093607957 0 -2.2579196516 3.7766152398 0.2216936011 0 1.3049410717 -1.6924728491 1.7502058631 0 -0.8305788588 -2.5926957041 -0.1263446113 0 -1.2493674106 -2.9090364515 1.1338952675 0 -3.0089709032 -2.3333235366 -0.1584854935 0 1.2145682478 -1.2676820203 0.3836627242 0 2.6701849241 -1.0646790035 -0.0890498699 0 0.5881431695 -2.4387031103 -0.4221477823 0 3.5509854981 -0.147302912 0.7776243028 0 0.3393396673 0.0033699038 0.2771238603 0 3.2968883705 1.3669031639 0.6961194297 0 0.0167053368 0.6704053382 -0.9150759269 0 -0.1995024732 0.5534379151 1.4480185895 0 3.5124509535 1.9666381024 -0.6956891513 0 -0.7699003311 1.8200679434 -0.9444832976 0 -0.990320942 1.695625823 1.4569371455 0 -1.8905440673 -2.2355453191 -0.869012535 0 -1.263526802 2.3222553485 0.249979555 0 -2.5592515928 -2.7415514582 1.058398148 0 2.670024028 -0.7248078724 -1.1240666771 0 3.122827162 -2.0615079707 -0.0921898641 0 1.1058736923 -3.3560732324 -0.1435870942 0 0.6838297562 -2.2989844636 -1.4944489988 0 3.4802370008 -0.4671629387 1.8208298775 0 4.5881716543 -0.3315195908 0.4734048071 0 3.9816236355 1.8534037392 1.4003315033 0 2.2883569434 1.60378198 1.0433689015 0 0.4622110872 -2.1091443402 1.9984093191 0 0.022688285 0.0784013843 2.3924952576 0 2.7981826817 1.5767873717 -1.424165154 0 3.3958518697 3.0543633996 -0.6746581906 0 4.5191739598 1.7450002725 -1.0665167604 0 -0.9911588262 2.306962103 -1.8842516863 0 -1.3799781551 2.0866590464 2.3876963409 0 -1.8080543556 -1.9349058147 -1.9012749495 0 -3.2054721886 -2.9259473891 1.9023232088 Gaussian 16 14-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C14H17Cl2N3O)] 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 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/hexaconazole/water/CONF8/opt- #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 hexaconazole CONF8 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 35 35 16 14 14 14 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 34.9688527 15.9949146 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 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 3 0 2 2 2 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 14.2400000 5.6000000 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 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 578 A 558 A 558 890 578 82 82 1926.3948865114 37 37 37 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 -0.0507530371 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.366338 0.000000 4.687876 6.703824 0.000000 3.870668 6.536555 2.981994 0.000000 5.073128 6.822553 2.895576 1.365159 0.000000 4.930873 6.167655 4.760633 2.194014 2.257852 0.000000 3.273690 6.126120 1.433895 2.489658 3.054157 4.389510 0.000000 3.419747 6.915266 2.375053 3.819892 4.501126 5.819544 1.543855 0.000000 3.301889 6.866206 2.406196 1.457390 2.453350 3.608303 1.553393 2.516703 0.000000 4.449133 7.032039 2.894509 5.098550 5.549549 6.977680 2.620935 1.538997 3.932989 0.000000 2.797985 4.581071 2.445044 2.875944 3.426391 4.106224 1.546916 2.589913 2.552372 3.253901 0.000000 4.392797 6.073523 3.799833 5.778482 6.256497 7.361106 3.372644 2.630939 4.803172 1.537540 3.283576 0.000000 1.773435 4.014312 3.787674 3.462343 4.314351 4.330073 2.622552 3.276246 3.199387 4.003126 1.403699 3.720304 0.000000 4.053720 4.016196 2.720070 3.574218 3.631751 4.336745 2.539474 3.635380 3.615358 3.873839 1.401399 3.667673 2.375846 0.000000 3.923150 6.116763 4.923880 6.322467 7.056521 7.829891 4.111702 3.204108 5.294661 2.576991 3.856089 1.530778 3.734781 4.513448 0.000000 2.668453 2.720707 4.889198 4.488376 5.187868 4.783502 3.903369 4.570308 4.500472 5.050372 2.454206 4.408595 1.393319 2.766545 4.292076 0.000000 4.542296 2.731877 4.102858 4.574057 4.623243 4.787167 3.846381 4.838250 4.807825 4.947860 2.454320 4.366585 2.773378 1.389268 4.998220 2.414724 0.000000 3.776915 6.121330 4.167296 1.342624 2.208243 1.328641 3.485352 4.772789 2.526826 6.056601 3.361362 6.506668 3.476244 4.000835 6.846951 4.208270 4.655593 0.000000 3.975776 1.762039 4.996574 4.948314 5.305461 4.988771 4.364227 5.201957 5.152394 5.436603 2.819069 4.680718 2.392688 2.386663 4.881671 1.386579 1.387102 4.734854 0.000000 5.538356 6.578554 4.063391 2.100972 1.322705 1.360038 4.107222 5.610307 3.491393 6.644092 4.067778 7.162752 4.708673 4.071508 7.880954 5.293551 4.723232 2.101933 5.289100 0.000000 2.658112 6.808708 3.325849 4.091293 5.023035 5.980857 2.164789 1.089391 2.786459 2.173944 2.815256 2.842761 3.005062 4.060014 2.852555 4.282724 5.090993 4.811046 5.161920 6.014626 0.000000 4.140719 7.945731 2.614444 3.989078 4.619272 6.138178 2.120860 1.094789 2.583751 2.145711 3.485386 3.522177 4.217640 4.499784 4.091696 5.562946 5.782200 5.076183 6.210842 5.837151 1.748304 0.000000 4.239225 7.894541 2.528566 2.081560 2.716425 4.240069 2.156661 2.774983 1.089591 4.138044 3.471373 5.273723 4.241935 4.418313 5.867511 5.563488 5.698717 3.280296 6.165417 3.905835 3.214259 2.397216 0.000000 2.625710 6.965052 3.358783 2.061895 3.319278 3.927181 2.207390 2.728418 1.085591 4.244129 2.925402 5.006535 3.098065 4.192220 5.180217 4.402543 5.241219 2.650018 5.309528 4.150960 2.561285 2.823373 1.766461 0.000000 5.253247 7.313914 2.497656 5.185799 5.366916 7.036339 2.799917 2.158900 4.157178 1.093432 3.531241 2.159257 4.557992 3.836808 3.501042 5.562558 4.979554 6.261607 5.722912 6.498428 3.065166 2.515814 4.224019 4.708135 0.000000 5.028975 7.988060 3.776509 5.902158 6.415349 7.881820 3.502236 2.128979 4.608955 1.096467 4.266527 2.145147 4.881602 4.965365 2.793830 5.945475 6.016331 6.884850 6.429216 7.565456 2.527030 2.336662 4.653494 4.794502 1.749706 0.000000 5.474329 6.634744 4.456488 6.727246 7.079201 8.296204 4.293179 3.528928 5.767090 2.139168 4.236798 1.096111 4.741432 4.378813 2.150871 5.298702 4.974769 7.506782 5.390244 8.000849 3.839278 4.276878 6.147542 6.041318 2.411066 2.449691 0.000000 4.218545 5.105388 3.511698 5.357837 5.734912 6.708721 3.135848 2.923841 4.623868 2.175121 2.635739 1.092625 3.141194 2.730643 2.157404 3.653939 3.305934 5.988393 3.709656 6.510104 3.204025 3.926854 5.235198 4.924085 2.512735 3.059313 1.748395 0.000000 5.029734 6.722945 0.972324 2.533714 2.077670 4.092866 1.970154 3.213027 2.446133 3.857417 2.727753 4.670574 4.051267 2.798239 5.759699 5.061366 4.108445 3.711272 5.066802 3.226887 4.067024 3.384044 2.560719 3.505027 3.440366 4.744380 5.333456 4.246497 0.000000 4.931880 4.856989 2.278750 3.769268 3.482382 4.638413 2.695909 3.804463 3.818085 3.886854 2.140256 3.906189 3.360139 1.080308 5.027998 3.846690 2.125293 4.433085 3.358512 4.049489 4.474342 4.512619 4.404614 4.604064 3.546701 4.969364 4.450639 3.046339 2.265798 0.000000 2.879265 5.754326 4.795254 5.677749 6.561170 7.114348 3.723853 2.962475 4.691746 2.896045 3.378748 2.188233 2.969397 4.275839 1.092172 3.608393 4.761054 6.068462 4.456003 7.315277 2.324613 3.888026 5.370000 4.415545 3.895244 3.232100 3.074871 2.519797 5.545888 4.951306 0.000000 4.471579 5.769768 5.725760 7.074789 7.772456 8.385425 4.955615 4.223274 6.174202 3.519071 4.422298 2.176315 4.142425 4.866925 1.094159 4.353135 5.062448 7.481102 4.806324 8.488779 3.874394 5.156157 6.827865 6.056852 4.316912 3.768803 2.467998 2.506461 6.512553 5.444448 1.761306 0.000000 4.512537 7.191380 5.484655 6.951215 7.731620 8.609890 4.701031 3.502642 5.776815 2.814082 4.723310 2.178033 4.631405 5.478012 1.095503 5.291014 6.060098 7.547731 5.958692 8.645723 3.085874 4.169964 6.206720 5.589884 3.782833 2.586127 2.527064 3.073777 6.380216 5.912757 1.765791 1.769135 0.000000 2.755878 2.863489 5.871698 5.207943 6.031793 5.346222 4.773547 5.291139 5.210881 5.808621 3.427580 5.092089 2.152536 3.847804 4.670225 1.081289 3.396657 4.740673 2.151595 6.050256 4.813914 6.262579 6.284698 4.916531 6.435587 6.606743 5.976853 4.452039 6.057172 4.927975 3.886379 4.611680 5.598952 0.000000 5.624144 2.884147 4.679426 5.340281 5.152286 5.354709 4.690355 5.698160 5.678700 5.647771 3.427924 5.025193 3.855490 2.151112 5.784249 3.398042 1.082152 5.435833 2.153810 5.144836 6.053044 6.605481 6.496937 6.210010 5.519514 6.717954 5.456745 3.936632 4.598910 2.449611 5.678669 5.755260 6.844583 4.295259 0.000000 3.196891 6.109897 4.804459 2.130381 3.236251 2.153660 3.847385 4.908776 2.860663 6.252306 3.621275 6.611266 3.330163 4.471807 6.706956 4.011613 5.012688 1.078311 4.800815 3.158265 4.703358 5.253800 3.687839 2.550989 6.631317 7.008685 7.666307 6.162291 4.515750 5.083452 5.811802 7.312868 7.366977 4.319844 5.895041 0.000000 6.553739 6.974720 4.678507 3.141125 2.101693 2.153311 4.959126 6.477132 4.475722 7.391585 4.877280 7.884427 5.590520 4.620429 8.707328 6.046568 5.144337 3.144200 5.834811 1.078801 6.966025 6.691241 4.791499 5.201713 7.123971 8.337490 8.645724 7.172058 3.758763 4.437049 8.208777 9.272671 9.502732 6.828226 5.356700 4.171606 0.000000 C14H17Cl2N3O 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 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3067101 0.2775623 0.1955239 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= 558 RedAO= T EigKep= 2.22D-06 NBF= 558 NBsUse= 555 1.00D-06 EigRej= 9.45D-07 NBFU= 555 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= 575 575 575 575 575 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1703.91788360658 -1703.91788361 1 1.698348695147e+03 -7.861945440194e+03 2.533328458605e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605344992 LenY= 6605010330 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 4.9986 248.04 0.0022 0.000 81 83 -0.28938 81 84 -0.29700 82 83 0.41968 82 84 -0.38095 -1703.73418784 2 Singlet-A 5.4938 225.68 0.0928 0.000 81 83 0.24493 81 84 -0.20570 82 83 0.43359 82 84 0.44373 3 Singlet-A 5.6495 219.46 0.0007 0.000 82 85 0.10974 82 86 0.68302 4 Singlet-A 5.8197 213.04 0.0177 0.000 82 85 0.69224 82 86 -0.11085 5 Singlet-A 5.8668 211.33 0.0603 0.000 80 83 0.60014 80 84 0.14506 81 83 -0.30492 82 84 0.10060 6 Singlet-A 5.9228 209.33 0.0614 0.000 80 83 -0.17601 80 84 0.49658 81 83 -0.11351 81 84 -0.28813 81 86 0.25542 82 83 -0.17401 82 84 0.10180 7 Singlet-A 5.9391 208.76 0.0060 0.000 80 84 -0.24567 81 84 0.11440 81 86 0.62128 8 Singlet-A 6.0886 203.63 0.4911 0.000 79 83 -0.15119 80 83 0.24924 80 84 0.16214 81 83 0.45286 81 84 -0.11965 81 85 0.18696 82 84 -0.31536 9 Singlet-A 6.0974 203.34 0.1602 0.000 79 84 -0.13661 80 83 -0.10538 80 84 0.33697 81 84 0.42189 81 85 -0.26068 82 83 0.25104 82 84 -0.10601 10 Singlet-A 6.1768 200.73 0.0635 0.000 81 84 0.21541 81 85 0.61310 82 83 0.12721 PT48196.900S Wed Jul 14 09:54:22 2021 GINC-COPERNICIO PAULAPLA 14-Jul-2021 0 Electronic spectrum hexaconazole CONF8 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1703.9178836 RMSD=3.732e-09 PG=C01[X(C14H17Cl2N3O1)] 0 0.5644793575 0.1197052452 -2.5093607957 0 -2.2579196516 3.7766152398 0.2216936011 0 1.3049410717 -1.6924728491 1.7502058631 0 -0.8305788588 -2.5926957041 -0.1263446113 0 -1.2493674106 -2.9090364515 1.1338952675 0 -3.0089709032 -2.3333235366 -0.1584854935 0 1.2145682478 -1.2676820203 0.3836627242 0 2.6701849241 -1.0646790035 -0.0890498699 0 0.5881431695 -2.4387031103 -0.4221477823 0 3.5509854981 -0.147302912 0.7776243028 0 0.3393396673 0.0033699038 0.2771238603 0 3.2968883705 1.3669031639 0.6961194297 0 0.0167053368 0.6704053382 -0.9150759269 0 -0.1995024732 0.5534379151 1.4480185895 0 3.5124509535 1.9666381024 -0.6956891513 0 -0.7699003311 1.8200679434 -0.9444832976 0 -0.990320942 1.695625823 1.4569371455 0 -1.8905440673 -2.2355453191 -0.869012535 0 -1.263526802 2.3222553485 0.249979555 0 -2.5592515928 -2.7415514582 1.058398148 0 2.670024028 -0.7248078724 -1.1240666771 0 3.122827162 -2.0615079707 -0.0921898641 0 1.1058736923 -3.3560732324 -0.1435870942 0 0.6838297562 -2.2989844636 -1.4944489988 0 3.4802370008 -0.4671629387 1.8208298775 0 4.5881716543 -0.3315195908 0.4734048071 0 3.9816236355 1.8534037392 1.4003315033 0 2.2883569434 1.60378198 1.0433689015 0 0.4622110872 -2.1091443402 1.9984093191 0 0.022688285 0.0784013843 2.3924952576 0 2.7981826817 1.5767873717 -1.424165154 0 3.3958518697 3.0543633996 -0.6746581906 0 4.5191739598 1.7450002725 -1.0665167604 0 -0.9911588262 2.306962103 -1.8842516863 0 -1.3799781551 2.0866590464 2.3876963409 0 -1.8080543556 -1.9349058147 -1.9012749495 0 -3.2054721886 -2.9259473891 1.9023232088 Gaussian 16 14-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C14H17Cl2N3O)] 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 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/hexaconazole/water/CONF8/opt- #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 hexaconazole CONF8 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 35 35 16 14 14 14 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 34.9688527 15.9949146 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 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 3 0 2 2 2 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 14.2400000 5.6000000 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 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 1069 A 949 A 949 1381 1069 82 82 1926.3948865114 37 37 37 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 -0.0507530371 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.366338 0.000000 4.687876 6.703824 0.000000 3.870668 6.536555 2.981994 0.000000 5.073128 6.822553 2.895576 1.365159 0.000000 4.930873 6.167655 4.760633 2.194014 2.257852 0.000000 3.273690 6.126120 1.433895 2.489658 3.054157 4.389510 0.000000 3.419747 6.915266 2.375053 3.819892 4.501126 5.819544 1.543855 0.000000 3.301889 6.866206 2.406196 1.457390 2.453350 3.608303 1.553393 2.516703 0.000000 4.449133 7.032039 2.894509 5.098550 5.549549 6.977680 2.620935 1.538997 3.932989 0.000000 2.797985 4.581071 2.445044 2.875944 3.426391 4.106224 1.546916 2.589913 2.552372 3.253901 0.000000 4.392797 6.073523 3.799833 5.778482 6.256497 7.361106 3.372644 2.630939 4.803172 1.537540 3.283576 0.000000 1.773435 4.014312 3.787674 3.462343 4.314351 4.330073 2.622552 3.276246 3.199387 4.003126 1.403699 3.720304 0.000000 4.053720 4.016196 2.720070 3.574218 3.631751 4.336745 2.539474 3.635380 3.615358 3.873839 1.401399 3.667673 2.375846 0.000000 3.923150 6.116763 4.923880 6.322467 7.056521 7.829891 4.111702 3.204108 5.294661 2.576991 3.856089 1.530778 3.734781 4.513448 0.000000 2.668453 2.720707 4.889198 4.488376 5.187868 4.783502 3.903369 4.570308 4.500472 5.050372 2.454206 4.408595 1.393319 2.766545 4.292076 0.000000 4.542296 2.731877 4.102858 4.574057 4.623243 4.787167 3.846381 4.838250 4.807825 4.947860 2.454320 4.366585 2.773378 1.389268 4.998220 2.414724 0.000000 3.776915 6.121330 4.167296 1.342624 2.208243 1.328641 3.485352 4.772789 2.526826 6.056601 3.361362 6.506668 3.476244 4.000835 6.846951 4.208270 4.655593 0.000000 3.975776 1.762039 4.996574 4.948314 5.305461 4.988771 4.364227 5.201957 5.152394 5.436603 2.819069 4.680718 2.392688 2.386663 4.881671 1.386579 1.387102 4.734854 0.000000 5.538356 6.578554 4.063391 2.100972 1.322705 1.360038 4.107222 5.610307 3.491393 6.644092 4.067778 7.162752 4.708673 4.071508 7.880954 5.293551 4.723232 2.101933 5.289100 0.000000 2.658112 6.808708 3.325849 4.091293 5.023035 5.980857 2.164789 1.089391 2.786459 2.173944 2.815256 2.842761 3.005062 4.060014 2.852555 4.282724 5.090993 4.811046 5.161920 6.014626 0.000000 4.140719 7.945731 2.614444 3.989078 4.619272 6.138178 2.120860 1.094789 2.583751 2.145711 3.485386 3.522177 4.217640 4.499784 4.091696 5.562946 5.782200 5.076183 6.210842 5.837151 1.748304 0.000000 4.239225 7.894541 2.528566 2.081560 2.716425 4.240069 2.156661 2.774983 1.089591 4.138044 3.471373 5.273723 4.241935 4.418313 5.867511 5.563488 5.698717 3.280296 6.165417 3.905835 3.214259 2.397216 0.000000 2.625710 6.965052 3.358783 2.061895 3.319278 3.927181 2.207390 2.728418 1.085591 4.244129 2.925402 5.006535 3.098065 4.192220 5.180217 4.402543 5.241219 2.650018 5.309528 4.150960 2.561285 2.823373 1.766461 0.000000 5.253247 7.313914 2.497656 5.185799 5.366916 7.036339 2.799917 2.158900 4.157178 1.093432 3.531241 2.159257 4.557992 3.836808 3.501042 5.562558 4.979554 6.261607 5.722912 6.498428 3.065166 2.515814 4.224019 4.708135 0.000000 5.028975 7.988060 3.776509 5.902158 6.415349 7.881820 3.502236 2.128979 4.608955 1.096467 4.266527 2.145147 4.881602 4.965365 2.793830 5.945475 6.016331 6.884850 6.429216 7.565456 2.527030 2.336662 4.653494 4.794502 1.749706 0.000000 5.474329 6.634744 4.456488 6.727246 7.079201 8.296204 4.293179 3.528928 5.767090 2.139168 4.236798 1.096111 4.741432 4.378813 2.150871 5.298702 4.974769 7.506782 5.390244 8.000849 3.839278 4.276878 6.147542 6.041318 2.411066 2.449691 0.000000 4.218545 5.105388 3.511698 5.357837 5.734912 6.708721 3.135848 2.923841 4.623868 2.175121 2.635739 1.092625 3.141194 2.730643 2.157404 3.653939 3.305934 5.988393 3.709656 6.510104 3.204025 3.926854 5.235198 4.924085 2.512735 3.059313 1.748395 0.000000 5.029734 6.722945 0.972324 2.533714 2.077670 4.092866 1.970154 3.213027 2.446133 3.857417 2.727753 4.670574 4.051267 2.798239 5.759699 5.061366 4.108445 3.711272 5.066802 3.226887 4.067024 3.384044 2.560719 3.505027 3.440366 4.744380 5.333456 4.246497 0.000000 4.931880 4.856989 2.278750 3.769268 3.482382 4.638413 2.695909 3.804463 3.818085 3.886854 2.140256 3.906189 3.360139 1.080308 5.027998 3.846690 2.125293 4.433085 3.358512 4.049489 4.474342 4.512619 4.404614 4.604064 3.546701 4.969364 4.450639 3.046339 2.265798 0.000000 2.879265 5.754326 4.795254 5.677749 6.561170 7.114348 3.723853 2.962475 4.691746 2.896045 3.378748 2.188233 2.969397 4.275839 1.092172 3.608393 4.761054 6.068462 4.456003 7.315277 2.324613 3.888026 5.370000 4.415545 3.895244 3.232100 3.074871 2.519797 5.545888 4.951306 0.000000 4.471579 5.769768 5.725760 7.074789 7.772456 8.385425 4.955615 4.223274 6.174202 3.519071 4.422298 2.176315 4.142425 4.866925 1.094159 4.353135 5.062448 7.481102 4.806324 8.488779 3.874394 5.156157 6.827865 6.056852 4.316912 3.768803 2.467998 2.506461 6.512553 5.444448 1.761306 0.000000 4.512537 7.191380 5.484655 6.951215 7.731620 8.609890 4.701031 3.502642 5.776815 2.814082 4.723310 2.178033 4.631405 5.478012 1.095503 5.291014 6.060098 7.547731 5.958692 8.645723 3.085874 4.169964 6.206720 5.589884 3.782833 2.586127 2.527064 3.073777 6.380216 5.912757 1.765791 1.769135 0.000000 2.755878 2.863489 5.871698 5.207943 6.031793 5.346222 4.773547 5.291139 5.210881 5.808621 3.427580 5.092089 2.152536 3.847804 4.670225 1.081289 3.396657 4.740673 2.151595 6.050256 4.813914 6.262579 6.284698 4.916531 6.435587 6.606743 5.976853 4.452039 6.057172 4.927975 3.886379 4.611680 5.598952 0.000000 5.624144 2.884147 4.679426 5.340281 5.152286 5.354709 4.690355 5.698160 5.678700 5.647771 3.427924 5.025193 3.855490 2.151112 5.784249 3.398042 1.082152 5.435833 2.153810 5.144836 6.053044 6.605481 6.496937 6.210010 5.519514 6.717954 5.456745 3.936632 4.598910 2.449611 5.678669 5.755260 6.844583 4.295259 0.000000 3.196891 6.109897 4.804459 2.130381 3.236251 2.153660 3.847385 4.908776 2.860663 6.252306 3.621275 6.611266 3.330163 4.471807 6.706956 4.011613 5.012688 1.078311 4.800815 3.158265 4.703358 5.253800 3.687839 2.550989 6.631317 7.008685 7.666307 6.162291 4.515750 5.083452 5.811802 7.312868 7.366977 4.319844 5.895041 0.000000 6.553739 6.974720 4.678507 3.141125 2.101693 2.153311 4.959126 6.477132 4.475722 7.391585 4.877280 7.884427 5.590520 4.620429 8.707328 6.046568 5.144337 3.144200 5.834811 1.078801 6.966025 6.691241 4.791499 5.201713 7.123971 8.337490 8.645724 7.172058 3.758763 4.437049 8.208777 9.272671 9.502732 6.828226 5.356700 4.171606 0.000000 C14H17Cl2N3O 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 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3067101 0.2775623 0.1955239 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= 949 RedAO= T EigKep= 1.22D-06 NBF= 949 NBsUse= 945 1.00D-06 EigRej= 9.61D-07 NBFU= 945 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= 1060 1059 1059 1060 1060 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1703.92257724313 -1703.97859941083 -0.056022167696 -1703.97849486499 0.000104545837 -1703.97896542880 -0.000470563807 -1703.97900478636 -0.000039357559 -1703.97900831569 -0.000003529333 -1703.97900896611 -0.000000650423 -1703.97900899337 -0.000000027257 -1703.97900899860 -0.000000005228 -1703.97900899912 -0.000000000526 -1703.97900899910 0.000000000028 -1703.97900899918 -0.000000000085 -1703.97900900 12 1.698090642674e+03 -7.862107260542e+03 2.533687206034e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6603716368 LenY= 6602572538 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. PT46526.800S Wed Jul 14 10:42:56 2021 GINC-COPERNICIO PAULAPLA 14-Jul-2021 0 Single Point hexaconazole CONF8 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1703.979009 RMSD=4.264e-09 Dipole=1.0541753,-0.3910096,-0.5434957 Quadrupole=-6.3343636,-0.8059228,7.1402864,-2.2796106,-4.9681605,4.3639648 PG=C01 [X(C14H17Cl2N3O1)] 0 0.5644793575 0.1197052452 -2.5093607957 0 -2.2579196516 3.7766152398 0.2216936011 0 1.3049410717 -1.6924728491 1.7502058631 0 -0.8305788588 -2.5926957041 -0.1263446113 0 -1.2493674106 -2.9090364515 1.1338952675 0 -3.0089709032 -2.3333235366 -0.1584854935 0 1.2145682478 -1.2676820203 0.3836627242 0 2.6701849241 -1.0646790035 -0.0890498699 0 0.5881431695 -2.4387031103 -0.4221477823 0 3.5509854981 -0.147302912 0.7776243028 0 0.3393396673 0.0033699038 0.2771238603 0 3.2968883705 1.3669031639 0.6961194297 0 0.0167053368 0.6704053382 -0.9150759269 0 -0.1995024732 0.5534379151 1.4480185895 0 3.5124509535 1.9666381024 -0.6956891513 0 -0.7699003311 1.8200679434 -0.9444832976 0 -0.990320942 1.695625823 1.4569371455 0 -1.8905440673 -2.2355453191 -0.869012535 0 -1.263526802 2.3222553485 0.249979555 0 -2.5592515928 -2.7415514582 1.058398148 0 2.670024028 -0.7248078724 -1.1240666771 0 3.122827162 -2.0615079707 -0.0921898641 0 1.1058736923 -3.3560732324 -0.1435870942 0 0.6838297562 -2.2989844636 -1.4944489988 0 3.4802370008 -0.4671629387 1.8208298775 0 4.5881716543 -0.3315195908 0.4734048071 0 3.9816236355 1.8534037392 1.4003315033 0 2.2883569434 1.60378198 1.0433689015 0 0.4622110872 -2.1091443402 1.9984093191 0 0.022688285 0.0784013843 2.3924952576 0 2.7981826817 1.5767873717 -1.424165154 0 3.3958518697 3.0543633996 -0.6746581906 0 4.5191739598 1.7450002725 -1.0665167604 0 -0.9911588262 2.306962103 -1.8842516863 0 -1.3799781551 2.0866590464 2.3876963409 0 -1.8080543556 -1.9349058147 -1.9012749495 0 -3.2054721886 -2.9259473891 1.9023232088