Gaussian 16 GINC-BELVIS10 PAULAPLA Optimization etaconazole_RS CONF6 water EM64L-G16RevC.01 27-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 36 36 85 85 568 (5D, 7F) 6-311+G(d,p) 102 102 C1[X(C14H15Cl2N3O2)] C1[X(C14H15Cl2N3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 313.0746999999998 0 1 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2615333/Gau-21310.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2615333/" chk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RS/water/CONF6/opt-b #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 etaconazole_RS CONF6 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 35 35 16 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 34.9688527 34.9688527 15.9949146 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 3 3 0 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 -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 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 21 15 20 8 9 8 10 6 11 19 21 19 21 11 12 10 13 22 23 24 25 26 15 16 14 27 28 29 30 31 17 18 32 20 33 20 34 35 36 1.732 1.7282 1.4018 1.4308 1.3943 1.4175 1.3367 1.44 1.3347 1.3063 1.3101 1.3467 1.5354 1.5284 1.5238 1.518 1.0935 1.0892 1.095 1.087 1.09 1.393 1.3914 1.5204 1.0942 1.0931 1.0899 1.0914 1.0897 1.3862 1.3845 1.0802 1.3836 1.081 1.3825 1.0808 1.0781 1.0786 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 109.7198 105.9721 121.4474 109.651 128.0488 102.3281 101.981 106.4101 108.8312 109.4439 108.1226 112.691 111.1679 102.2776 110.6789 108.4362 113.8409 111.3294 109.9448 102.7453 108.7121 111.2041 113.5797 111.8898 108.597 110.8575 107.9163 109.5014 111.2308 109.2155 108.0594 123.0774 119.6682 117.1408 113.3321 109.6575 107.3347 110.2638 109.5231 106.4608 111.843 111.3306 110.7815 107.8164 107.3992 107.4671 121.7775 116.2632 121.9524 122.2187 119.5474 118.2338 118.8924 120.349 120.7573 118.7779 120.1526 121.0695 110.5227 123.1142 126.3479 119.1459 119.842 121.0119 115.504 121.3956 123.0984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 8 8 8 10 10 10 8 8 8 11 19 6 6 6 19 19 19 6 6 11 11 5 5 21 21 19 19 3 3 3 4 4 4 12 12 12 3 3 4 4 11 11 3 3 3 13 13 13 22 22 22 3 3 3 10 10 10 22 22 22 8 8 16 16 8 8 15 15 9 9 9 27 27 27 28 28 28 1 1 12 12 12 12 32 32 15 15 33 33 16 16 34 34 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 8 8 8 9 9 9 8 8 8 10 10 10 6 6 11 11 11 11 11 11 19 19 19 19 21 21 19 19 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 4 11 12 10 13 22 3 11 12 9 23 24 21 21 8 25 26 8 25 26 7 35 7 35 7 36 5 35 6 36 5 25 26 5 25 26 5 25 26 15 16 15 16 15 16 4 23 24 4 23 24 4 23 24 14 27 28 14 27 28 14 27 28 1 17 1 17 18 32 18 32 29 30 31 29 30 31 29 30 31 20 33 20 33 20 34 20 34 2 18 2 18 2 17 2 17 -13.0388 -129.3366 108.9958 -9.0713 112.5489 -126.7769 31.5619 148.3339 -88.3901 -36.3705 -157.0098 83.4808 171.2055 0.9755 -95.5773 26.4588 143.8541 72.714 -165.2499 -47.8546 -1.2436 -179.9078 -170.6503 10.6855 -0.4319 179.0787 0.8965 179.5073 -0.2785 -179.7798 -71.5901 168.3311 49.148 173.2158 53.1371 -66.0461 49.0216 -71.0572 169.7597 -167.6998 16.2883 -49.5136 134.4745 72.0505 -103.9615 27.2847 144.5175 -92.0902 -92.14 25.0928 148.4851 142.9064 -99.8608 23.5315 58.2254 -65.4583 179.2829 172.763 49.0793 -66.1795 -61.5474 174.7688 59.51 1.9666 -177.0374 178.0727 -0.9313 176.7332 -3.1265 0.4881 -179.3716 -63.3953 57.2953 176.8233 59.9559 -179.3534 -59.8255 176.7885 -62.5209 57.0071 -178.251 1.3306 0.8049 -179.6135 0.0692 -179.9331 179.9306 -0.0717 179.6207 -0.2085 0.0409 -179.7883 179.9555 -0.2165 -0.0422 179.7858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 589 A 568 A 910 589 2065.5265398908 36 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= 568 RedAO= T EigKep= 2.01D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 8.36D-07 NBFU= 565 Berny optimization. local minimum Step number 28 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00158 0.00431 0.00441 0.00483 0.00704 0.00792 0.00891 0.01482 0.01775 0.02135 0.02249 0.02264 0.02284 0.02300 0.02307 0.02321 0.02647 0.02654 0.03178 0.03609 0.04028 0.04373 0.04577 0.04974 0.05075 0.05392 0.05579 0.05622 0.05641 0.05911 0.06232 0.07042 0.07485 0.08447 0.09050 0.09314 0.10164 0.10969 0.11687 0.12211 0.12964 0.15341 0.15795 0.15882 0.15965 0.15997 0.15998 0.16027 0.16044 0.16240 0.16419 0.18823 0.20468 0.21408 0.22387 0.23035 0.23525 0.24764 0.24874 0.24967 0.25328 0.25623 0.26021 0.26296 0.29074 0.29800 0.30402 0.30571 0.31580 0.32526 0.33103 0.34240 0.34335 0.34454 0.34614 0.34664 0.34751 0.34900 0.34907 0.35044 0.35487 0.35866 0.35893 0.35992 0.36161 0.37175 0.37711 0.38635 0.39567 0.42068 0.44236 0.44368 0.45524 0.48042 0.48241 0.49191 0.50335 0.52172 0.53243 0.56418 0.58891 0.64331 -6.15268435e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 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 3.33827 3.32947 2.68954 2.74982 2.67632 2.72460 2.57725 2.74664 2.54072 2.49525 2.50728 2.57580 2.91431 2.90441 2.87816 2.88014 2.06381 2.05694 2.06762 2.05329 2.05721 2.64716 2.64216 2.88802 2.06938 2.07023 2.06576 2.06892 2.06593 2.63103 2.62759 2.04205 2.62409 2.04340 2.62271 2.04474 2.03696 2.03864 1.90980 1.85437 2.12383 1.91034 2.23638 1.79130 1.79220 1.85888 1.89456 1.90791 1.86845 1.96599 1.96385 1.77409 1.93566 1.86276 1.99354 1.95393 1.93364 1.78732 1.88251 1.92054 1.98993 1.95182 1.92527 1.94354 1.88774 1.90537 1.93669 1.87937 1.91091 2.15726 2.08179 2.04298 1.97191 1.89821 1.87149 1.92640 1.92181 1.87050 1.93913 1.93745 1.93523 1.88356 1.88244 1.88378 2.13394 2.01896 2.13018 2.13494 2.07036 2.07789 2.06986 2.10295 2.11035 2.06816 2.10493 2.11009 1.92648 2.14249 2.21414 2.07509 2.08804 2.12005 2.00426 2.12513 2.15376 -0.06499 -2.07153 2.06362 -0.32167 1.80438 -2.37104 0.45566 2.47980 -1.63573 -0.64632 -2.75076 1.43144 3.00049 0.01607 -1.65182 0.48059 2.55857 1.30101 -2.84976 -0.77178 -0.01957 3.13435 -2.99100 0.16291 -0.00784 3.12605 0.01368 -3.14087 -0.00336 -3.13710 -1.17661 3.00270 0.91168 3.10629 1.00242 -1.08861 0.93732 -1.16655 3.02561 -2.96376 0.23116 -0.90095 2.29397 1.21314 -1.87512 0.57894 2.60732 -1.47670 -1.50650 0.52188 2.72104 2.56120 -1.69360 0.50556 1.02010 -1.12521 3.14073 3.01206 0.86675 -1.15049 -1.04520 3.09268 1.07543 0.01230 -3.11261 3.10166 -0.02325 3.10648 -0.03143 0.01476 -3.12315 -1.07720 1.01893 3.11274 1.05236 -3.13470 -1.04089 3.11401 -1.07305 1.02076 -3.10953 0.02488 0.01641 -3.13237 0.00027 -3.14081 3.13817 -0.00291 3.13668 -0.00027 0.00230 -3.13465 3.13843 -0.00783 -0.00368 3.13324 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00001 -0.00000 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 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 0.00001 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 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 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 -0.00001 -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 0.00000 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 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00046 -0.00032 -0.00013 -0.00023 0.00002 -0.00009 -0.00015 -0.00005 0.00004 0.00014 0.00007 -0.00003 -0.00012 -0.00010 -0.00023 0.00000 0.00003 -0.00010 -0.00001 0.00001 -0.00012 0.00014 0.00009 0.00002 -0.00003 -0.00001 -0.00007 0.00016 0.00022 0.00022 0.00010 0.00016 0.00016 0.00008 0.00014 0.00014 -0.00027 -0.00019 -0.00024 -0.00033 -0.00025 -0.00029 -0.00031 -0.00023 -0.00028 0.00011 -0.00002 0.00016 0.00003 0.00002 0.00004 -0.00003 -0.00001 0.00014 0.00010 0.00013 0.00001 -0.00002 0.00001 0.00013 0.00009 0.00013 -0.00012 -0.00005 0.00000 0.00008 0.00000 0.00003 -0.00002 0.00001 -0.00003 -0.00003 -0.00010 -0.00010 0.00002 0.00003 -0.00001 -0.00000 0.00002 0.00002 -0.00003 -0.00006 0.00002 -0.00005 0.00002 0.00000 0.00005 0.00002 0.00000 0.00001 0.00003 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00000 0.00002 0.00001 0.00002 0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 0.00004 0.00001 0.00001 0.00001 0.00000 0.00004 0.00001 0.00000 0.00000 -0.00002 -0.00006 -0.00004 0.00001 0.00002 -0.00000 0.00003 0.00001 0.00001 0.00001 0.00002 0.00005 -0.00009 -0.00003 -0.00008 0.00004 -0.00000 0.00003 0.00004 -0.00004 0.00007 0.00001 0.00003 -0.00001 -0.00005 0.00000 -0.00004 0.00007 0.00004 -0.00002 -0.00005 0.00002 -0.00004 0.00002 0.00000 -0.00006 0.00007 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00005 0.00002 0.00012 -0.00015 -0.00021 -0.00018 0.00008 0.00011 0.00003 -0.00016 -0.00021 -0.00019 -0.00002 0.00006 -0.00042 -0.00039 -0.00043 -0.00052 -0.00049 -0.00054 -0.00003 -0.00005 0.00007 0.00005 -0.00008 -0.00001 -0.00002 -0.00000 0.00007 -0.00001 0.00003 0.00005 0.00010 0.00000 0.00003 0.00007 -0.00001 0.00001 0.00005 -0.00017 -0.00009 -0.00012 -0.00004 -0.00012 -0.00005 0.00020 0.00027 0.00022 0.00032 0.00039 0.00033 0.00024 0.00032 0.00026 0.00001 0.00006 0.00006 -0.00009 -0.00004 -0.00004 -0.00002 0.00003 0.00003 0.00024 0.00016 0.00016 0.00009 -0.00014 -0.00011 -0.00007 -0.00004 0.00017 0.00019 0.00018 0.00009 0.00011 0.00011 0.00008 0.00010 0.00009 -0.00010 -0.00012 -0.00003 -0.00005 0.00000 -0.00001 -0.00003 -0.00003 -0.00003 -0.00004 -0.00002 -0.00003 0.00005 0.00006 0.00005 0.00006 3.33829 3.32949 2.68951 2.74976 2.67634 2.72455 2.57727 2.74664 2.54077 2.49527 2.50728 2.57582 2.91434 2.90443 2.87819 2.88016 2.06382 2.05695 2.06763 2.05328 2.05723 2.64717 2.64217 2.88802 2.06940 2.07023 2.06577 2.06893 2.06594 2.63107 2.62760 2.04206 2.62410 2.04340 2.62275 2.04474 2.03696 2.03864 1.90978 1.85431 2.12379 1.91034 2.23640 1.79130 1.79223 1.85888 1.89457 1.90792 1.86847 1.96604 1.96376 1.77406 1.93558 1.86280 1.99354 1.95396 1.93368 1.78728 1.88258 1.92055 1.98995 1.95180 1.92522 1.94355 1.88770 1.90544 1.93673 1.87935 1.91086 2.15728 2.08175 2.04299 1.97191 1.89815 1.87156 1.92638 1.92181 1.87049 1.93914 1.93746 1.93523 1.88356 1.88243 1.88377 2.13395 2.01897 2.13016 2.13493 2.07036 2.07789 2.06987 2.10294 2.11035 2.06817 2.10493 2.11009 1.92646 2.14250 2.21416 2.07510 2.08804 2.12004 2.00426 2.12513 2.15377 -0.06494 -2.07151 2.06375 -0.32181 1.80417 -2.37122 0.45575 2.47990 -1.63569 -0.64648 -2.75096 1.43125 3.00047 0.01613 -1.65224 0.48020 2.55814 1.30049 -2.85025 -0.77231 -0.01959 3.13430 -2.99093 0.16296 -0.00792 3.12604 0.01365 -3.14087 -0.00329 -3.13711 -1.17659 3.00275 0.91177 3.10629 1.00244 -1.08853 0.93731 -1.16655 3.02566 -2.96393 0.23107 -0.90107 2.29393 1.21302 -1.87517 0.57915 2.60760 -1.47648 -1.50618 0.52227 2.72137 2.56145 -1.69329 0.50582 1.02010 -1.12515 3.14079 3.01197 0.86671 -1.15053 -1.04522 3.09271 1.07547 0.01253 -3.11245 3.10182 -0.02316 3.10634 -0.03154 0.01469 -3.12319 -1.07703 1.01912 3.11292 1.05245 -3.13459 -1.04078 3.11409 -1.07295 1.02086 -3.10963 0.02476 0.01638 -3.13242 0.00027 -3.14081 3.13814 -0.00294 3.13665 -0.00031 0.00229 -3.13468 3.13848 -0.00778 -0.00362 3.13331 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.001637 0.000331 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.611085e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 21 15 20 8 9 8 10 6 11 19 21 19 21 11 12 10 13 22 23 24 25 26 15 16 14 27 28 29 30 31 17 18 32 20 33 20 34 35 36 1.7665 1.7619 1.4232 1.4551 1.4162 1.4418 1.3638 1.4535 1.3445 1.3204 1.3268 1.3631 1.5422 1.5369 1.5231 1.5241 1.0921 1.0885 1.0941 1.0866 1.0886 1.4008 1.3982 1.5283 1.0951 1.0955 1.0932 1.0948 1.0932 1.3923 1.3905 1.0806 1.3886 1.0813 1.3879 1.082 1.0779 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 A67 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 109.4236 106.2478 121.6866 109.4542 128.1351 102.6341 102.6857 106.5057 108.55 109.315 107.0541 112.643 112.5205 101.6479 110.9052 106.7285 114.2217 111.952 110.7896 102.4057 107.8599 110.0389 114.0144 111.8308 110.3101 111.3568 108.1596 109.1699 110.964 107.6799 109.487 123.6018 119.2778 117.0539 112.982 108.7592 107.2284 110.3743 110.1114 107.1716 111.1042 111.0075 110.8804 107.9198 107.8561 107.9327 122.2656 115.678 122.05 122.3229 118.6226 119.0542 118.5944 120.4903 120.914 118.4971 120.6034 120.8995 110.3792 122.7554 126.8611 118.8938 119.636 121.4696 114.8359 121.761 123.4016 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 8 8 8 10 10 10 8 8 8 11 19 6 6 6 19 19 19 6 6 11 11 5 5 21 21 19 19 3 3 3 4 4 4 12 12 12 3 3 4 4 11 11 3 3 3 13 13 13 22 22 22 3 3 3 10 10 10 22 22 22 8 8 16 16 8 8 15 15 9 9 9 27 27 27 28 28 28 1 1 12 12 12 12 32 32 15 15 33 33 16 16 34 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 8 8 8 9 9 9 8 8 8 10 10 10 6 6 11 11 11 11 11 11 19 19 19 19 21 21 19 19 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 4 11 12 10 13 22 3 11 12 9 23 24 21 21 8 25 26 8 25 26 7 35 7 35 7 36 5 35 6 36 5 25 26 5 25 26 5 25 26 15 16 15 16 15 16 4 23 24 4 23 24 4 23 24 14 27 28 14 27 28 14 27 28 1 17 1 17 18 32 18 32 29 30 31 29 30 31 29 30 31 20 33 20 33 20 34 20 34 2 18 2 18 2 17 2 -3.7239 -118.6898 118.237 -18.4301 103.3831 -135.8504 26.1076 142.0818 -93.7203 -37.0314 -157.6067 82.0154 171.9154 0.9207 -94.6424 27.5359 146.5955 74.5425 -163.2792 -44.2196 -1.1211 179.5849 -171.3718 9.3341 -0.449 179.1095 0.7835 -179.9585 -0.1923 -179.7427 -67.4149 172.042 52.2352 177.9773 57.4342 -62.3726 53.7046 -66.8385 173.3547 -169.8109 13.2445 -51.6206 131.4348 69.508 -107.4366 33.1711 149.3887 -84.6086 -86.3163 29.9013 155.9041 146.746 -97.0364 28.9663 58.4474 -64.4697 179.9508 172.5782 49.6612 -65.9183 -59.8856 177.1974 61.6178 0.7045 -178.3394 177.712 -1.3319 177.9884 -1.8007 0.8457 -178.9434 -61.7191 58.3802 178.3468 60.2956 -179.6051 -59.6385 178.4196 -61.4811 58.4854 -178.1628 1.4256 0.9401 -179.4715 0.0156 -179.9549 179.8038 -0.1667 179.7185 -0.0156 0.1319 -179.6022 179.8189 -0.4489 -0.2106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0457138641 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.327201 0.000000 4.510394 6.631786 0.000000 2.973585 6.756815 2.239041 0.000000 4.173267 6.355662 2.948993 3.642470 0.000000 4.039904 5.696844 4.029285 4.438952 1.336683 0.000000 6.001898 6.520088 4.200118 5.566688 2.173446 2.243882 0.000000 3.145444 6.046908 1.401793 1.394261 2.450667 3.298710 4.218626 0.000000 5.056154 7.409709 1.430803 2.298782 4.307171 5.389444 5.610009 2.316406 0.000000 4.063875 7.104834 2.301388 1.417527 4.650943 5.536658 6.310955 2.245226 1.523792 0.000000 3.420278 6.716632 2.389988 2.373457 1.440047 2.422590 3.567629 1.535428 3.474585 3.533862 0.000000 2.735178 4.520310 2.393247 2.433983 2.843800 3.124793 4.204000 1.528448 3.298994 3.061590 2.527564 0.000000 6.103986 8.871650 2.426002 3.160027 4.907462 6.151871 6.183100 3.338927 1.518000 2.548760 4.023119 4.609534 0.000000 7.183558 9.417278 2.943762 4.380159 5.099465 6.397602 5.892232 4.147886 2.538552 3.903658 4.584017 5.334609 1.520428 0.000000 1.732000 3.974493 3.703554 3.009434 3.588545 3.431393 5.017919 2.569132 4.451641 3.812040 3.235090 1.392955 5.743920 6.616879 0.000000 3.998417 3.977493 2.709933 3.589628 3.306038 3.504879 3.921166 2.525351 3.665524 3.844128 3.468259 1.391384 5.030131 5.459460 2.375825 0.000000 2.654468 2.688931 4.813803 4.348231 4.531482 4.059611 5.531924 3.846874 5.569653 4.980093 4.478489 2.430157 6.951677 7.746397 1.386212 2.762043 0.000000 4.495805 2.697399 4.088745 4.775020 4.303042 4.116431 4.539235 3.817256 4.957697 5.008511 4.648925 2.430419 6.367801 6.770894 2.765836 1.384511 2.407661 0.000000 5.396124 6.791122 3.096318 4.477943 1.334675 2.183571 1.310139 3.187399 4.480765 5.211594 2.494849 3.571697 4.946399 4.740714 4.559293 3.562544 5.366737 4.532959 0.000000 3.949694 1.728222 4.951047 5.064639 4.817779 4.353630 5.306740 4.318883 5.764683 5.471704 5.048405 2.792109 7.203658 7.797140 2.385247 2.381422 1.383620 1.382513 5.339976 0.000000 5.228964 5.812928 4.585789 5.465416 2.058814 1.306285 1.346730 4.184780 6.011399 6.404141 3.440751 3.898925 6.747881 6.728006 4.356412 3.823895 4.739311 4.240745 2.064626 4.673798 0.000000 5.710958 7.308440 2.057332 3.191847 4.992374 5.999837 5.993767 3.085041 1.093527 2.174836 4.359043 3.686848 2.152350 2.802558 4.867904 3.693328 5.798274 4.844234 4.993412 5.773811 6.473793 0.000000 4.625903 8.064742 3.216943 2.046077 5.489981 6.415160 7.243441 3.167370 2.199135 1.089213 4.243979 4.084681 2.652284 4.154297 4.687486 4.929626 5.869045 6.070294 6.081314 6.460271 7.344070 2.817634 0.000000 4.004119 6.449018 2.844599 2.081192 5.141715 5.851259 6.671455 2.712229 2.182944 1.095039 4.168946 2.965367 3.441790 4.689626 3.549277 3.591190 4.506564 4.545478 5.707249 4.922170 6.676955 2.366452 1.773765 0.000000 2.790869 6.760064 3.330423 2.598887 2.053878 2.523524 4.205724 2.178974 4.259603 3.964892 1.087011 2.876777 4.817537 5.536795 3.102415 4.027611 4.335428 5.044752 3.319883 5.155904 3.756669 5.179030 4.558232 4.534475 0.000000 4.281620 7.766818 2.557318 2.669579 2.075989 3.241092 3.980837 2.155734 3.424312 3.674963 1.089970 3.458538 3.539944 4.004611 4.254477 4.316661 5.536517 5.582096 2.758563 6.083524 4.111311 4.404666 4.194509 4.521889 1.761879 0.000000 5.797482 9.163870 2.725154 2.913908 4.667443 5.919292 6.182063 3.263481 2.149237 2.717168 3.616713 4.712926 1.094236 2.159045 5.717004 5.376748 7.023389 6.745938 4.884717 7.451658 6.642675 3.054800 2.659005 3.772689 4.275641 2.947503 0.000000 6.691940 9.488926 3.345354 3.731358 5.951943 7.166233 7.250757 4.177781 2.118459 2.811800 4.988777 5.358131 1.093060 2.148782 6.410304 5.778658 7.589201 7.058830 6.026894 7.857887 7.796124 2.443504 2.562943 3.584121 5.695129 4.523930 1.752131 0.000000 6.952471 9.061350 2.686379 4.381167 4.303662 5.604674 4.922309 3.853833 2.844281 4.216385 4.018715 5.015522 2.175498 1.089932 6.323374 5.091500 7.431140 6.399785 3.794435 7.447788 5.831219 3.225529 4.648752 5.009012 5.032007 3.433506 2.519931 3.068526 0.000000 7.686121 9.345727 3.284177 4.939434 5.653690 6.887616 6.193849 4.626720 2.790823 4.250347 5.271484 5.590708 2.170274 1.091409 6.921611 5.473405 7.929246 6.685522 5.167355 7.811855 7.096324 2.612151 4.574649 4.833545 6.267505 4.848218 3.073734 2.517763 1.762685 0.000000 8.008634 10.490940 3.952776 5.157917 5.877881 7.204772 6.661374 5.056498 3.479698 4.704179 5.325414 6.334062 2.162165 1.089736 7.578681 6.526541 8.754591 7.848699 5.503075 8.857451 7.537289 3.778138 4.756006 5.558526 6.219520 4.583809 2.503284 2.473838 1.756647 1.758604 0.000000 4.872796 4.818279 2.323939 3.851253 3.376421 3.851958 3.684513 2.709289 3.292000 3.893043 3.628095 2.141277 4.541409 4.722349 3.361569 1.080178 3.842070 2.120996 3.254739 3.352538 3.963468 3.174275 4.967354 3.777101 4.416373 4.270948 5.028100 5.317466 4.330292 4.621761 5.798439 0.000000 2.769334 2.838148 5.787561 5.037777 5.330442 4.716882 6.379402 4.713605 6.482980 5.731206 5.225957 3.405730 7.838884 8.714392 2.145813 3.843055 1.081025 3.388849 6.263624 2.147756 5.446465 6.751047 6.521440 5.229138 4.889748 6.281633 7.837027 8.436749 8.414457 8.937596 9.699069 4.923093 0.000000 5.576479 2.858360 4.686345 5.680822 4.978706 4.801664 4.782312 4.666841 5.523614 5.771426 5.480937 3.403540 6.894626 7.117243 3.846590 2.142037 3.390888 1.080813 4.949816 2.149833 4.655752 5.239715 6.837843 5.285711 5.976583 6.348947 7.385603 7.568094 6.733374 6.888429 8.198098 2.438469 4.287495 0.000000 5.992234 7.525582 2.832586 4.522764 2.125080 3.210238 2.133819 3.340191 4.064714 5.045889 2.826981 4.019285 4.282126 3.837639 5.179441 3.967648 6.085378 5.074741 1.078134 6.025043 3.121626 4.545655 5.840914 5.645744 3.807668 2.735708 4.293113 5.361248 2.826588 4.268078 4.543340 3.411205 7.034696 5.418444 0.000000 5.752141 5.668785 5.580833 6.378784 3.097599 2.082734 2.136248 5.123422 6.999251 7.330620 4.425835 4.624037 7.799273 7.774557 4.867201 4.442975 4.977782 4.550223 3.106284 4.815158 1.078613 7.407684 8.290326 7.514638 4.602374 5.142358 7.708460 8.837258 6.873685 8.096795 8.593193 4.678504 5.558016 4.861239 4.134196 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3654703 0.1995371 0.1751733 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.382135 0.000000 4.594701 6.677180 0.000000 3.072822 6.810976 2.275244 0.000000 4.241841 6.571669 2.936330 3.676052 0.000000 4.136722 5.921395 4.022505 4.519086 1.363821 0.000000 6.140463 6.927318 4.192853 5.630788 2.193272 2.261279 0.000000 3.201624 6.098007 1.423245 1.416249 2.474566 3.337728 4.278399 0.000000 5.210860 7.605060 1.455144 2.311274 4.253529 5.392707 5.577208 2.349577 0.000000 4.269949 7.248760 2.309126 1.441795 4.669942 5.622192 6.355375 2.286300 1.523057 0.000000 3.432851 6.822857 2.408425 2.380167 1.453457 2.460690 3.602417 1.542187 3.420039 3.531503 0.000000 2.779391 4.562339 2.415550 2.458450 2.940969 3.219511 4.381791 1.536948 3.421292 3.161895 2.560514 0.000000 6.123788 9.014182 2.454193 3.115360 4.664496 5.965028 5.949278 3.290227 1.524107 2.558772 3.807531 4.647966 0.000000 7.177885 9.565024 2.965734 4.349209 4.792268 6.128879 5.547389 4.097486 2.545073 3.914495 4.354841 5.366885 1.528274 0.000000 1.766534 4.011452 3.740965 3.056296 3.694317 3.556061 5.217838 2.589882 4.595639 3.962489 3.263985 1.400815 5.783822 6.641476 0.000000 4.046971 4.015251 2.710428 3.599464 3.444250 3.621810 4.182761 2.533559 3.791416 3.905733 3.530146 1.398170 5.114251 5.553311 2.387216 0.000000 2.681525 2.719695 4.848438 4.390249 4.679174 4.229567 5.812150 3.872048 5.732834 5.129220 4.530852 2.443493 7.023692 7.807672 1.392282 2.776478 0.000000 4.543602 2.729237 4.094259 4.791381 4.475675 4.278598 4.881943 3.833725 5.103356 5.088504 4.725598 2.442795 6.476014 6.891189 2.779770 1.390462 2.422114 0.000000 5.500945 7.114206 3.091076 4.512016 1.344492 2.211125 1.326795 3.235356 4.410811 5.213901 2.516675 3.728367 4.678092 4.378039 4.720562 3.796479 5.588529 4.815221 0.000000 3.983355 1.761877 4.966799 5.088290 4.989571 4.535874 5.646890 4.336209 5.922616 5.584875 5.115586 2.800487 7.298717 7.893805 2.391087 2.387688 1.388609 1.387878 5.609126 0.000000 5.370935 6.170904 4.584178 5.558706 2.095546 1.320430 1.363057 4.247398 6.019958 6.496972 3.490377 4.052899 6.556289 6.432927 4.545898 4.026842 5.001856 4.519759 2.100621 4.974777 0.000000 5.956685 7.633454 2.055488 3.227511 4.982786 6.059897 6.004981 3.152818 1.092121 2.180839 4.341430 3.892736 2.167308 2.805855 5.113699 3.911499 6.081703 5.100392 4.957235 6.055277 6.539814 0.000000 4.801104 8.192198 3.250474 2.055772 5.483818 6.478566 7.258323 3.200634 2.203148 1.088486 4.220384 4.164173 2.690621 4.193847 4.809700 4.984538 5.993679 6.140658 6.054003 6.555753 7.411619 2.810458 0.000000 4.274127 6.599744 2.781300 2.087344 5.176909 5.961956 6.740520 2.722912 2.180875 1.094136 4.171849 3.055886 3.474200 4.709457 3.734736 3.611929 4.691146 4.598248 5.726217 5.041966 6.799657 2.392608 1.791283 0.000000 2.760157 6.822977 3.353192 2.624660 2.068219 2.565212 4.239363 2.181279 4.231775 3.997769 1.086552 2.874088 4.623941 5.322229 3.091888 4.050992 4.346453 5.080113 3.339501 5.180879 3.807341 5.192225 4.568271 4.581384 0.000000 4.267939 7.865364 2.567212 2.615767 2.082499 3.283873 3.997908 2.140841 3.272731 3.576417 1.088631 3.475012 3.209188 3.690480 4.263823 4.371673 5.572067 5.653058 2.755516 6.139836 4.156055 4.271163 4.071885 4.430748 1.776202 0.000000 5.683566 9.162675 2.728818 2.816883 4.322698 5.619244 5.858174 3.135716 2.143722 2.719474 3.298921 4.636988 1.095067 2.167971 5.624917 5.351538 6.954168 6.731565 4.535821 7.409296 6.342199 3.059040 2.725534 3.781454 3.973479 2.523408 0.000000 6.751432 9.707536 3.375499 3.681703 5.727323 7.009106 7.037471 4.146095 2.124175 2.820633 4.778565 5.437818 1.095518 2.164983 6.501280 5.909159 7.724051 7.227191 5.772261 8.020034 7.635854 2.474331 2.581091 3.653967 5.502544 4.174632 1.762866 0.000000 6.876845 9.089925 2.671919 4.336371 3.948606 5.266561 4.505899 3.763833 2.826295 4.203043 3.781149 4.967364 2.175704 1.093155 6.259773 5.094246 7.389619 6.415203 3.371989 7.434510 5.456464 3.190534 4.678470 4.972050 4.807457 3.177131 2.522051 3.078831 0.000000 7.775019 9.621886 3.317948 4.935367 5.446497 6.724292 5.954013 4.630664 2.799836 4.259570 5.120264 5.709618 2.175755 1.094826 7.046150 5.661176 8.104760 6.916296 4.906910 8.027377 6.911924 2.617051 4.589679 4.862484 6.129665 4.600448 3.081560 2.525301 1.769214 0.000000 7.938586 10.609577 3.971136 5.105617 5.475374 6.832027 6.198891 4.974780 3.491785 4.722698 5.021940 6.331129 2.172967 1.093241 7.556804 6.597838 8.772070 7.947431 5.036932 8.921969 7.126392 3.797831 4.812560 5.598501 5.919667 4.189734 2.514631 2.503669 1.767216 1.769428 0.000000 4.913522 4.864537 2.290452 3.834921 3.480173 3.924053 3.909144 2.696352 3.374942 3.895625 3.673936 2.137786 4.620889 4.829072 3.367488 1.080608 3.857064 2.135529 3.465875 3.365635 4.112202 3.327647 4.977240 3.712566 4.429542 4.318384 5.017885 5.433469 4.357226 4.812695 5.893517 0.000000 2.785946 2.862275 5.827133 5.087511 5.471748 4.887540 6.653311 4.741533 6.649935 5.896598 5.273248 3.419930 7.905791 8.765371 2.153014 3.857791 1.081321 3.402942 6.474702 2.154140 5.708768 7.042552 6.662606 5.446354 4.898040 6.310836 7.757266 8.569798 8.360995 9.107030 9.700352 4.938375 0.000000 5.625286 2.878620 4.689511 5.694534 5.160650 4.962332 5.158109 4.686496 5.667905 5.834622 5.568531 3.419688 7.027748 7.275337 3.861771 2.153148 3.403615 1.082027 5.257447 2.153917 4.943387 5.489382 6.897033 5.305042 6.022188 6.437617 7.401137 7.763346 6.785058 7.159817 8.344723 2.466134 4.298840 0.000000 6.078391 7.836333 2.840803 4.526778 2.130210 3.237350 2.153633 3.383269 3.953671 4.997982 2.839971 4.167938 3.979322 3.436548 5.322801 4.203611 6.286742 5.352674 1.077913 6.278875 3.157713 4.447931 5.762309 5.606747 3.816230 2.716250 3.941866 5.057446 2.379906 3.960622 4.047834 3.649544 7.223079 5.733807 0.000000 5.913721 6.076921 5.574455 6.484679 3.136014 2.099278 2.154234 5.186998 7.022294 7.444258 4.478040 4.776227 7.618873 7.482231 5.071170 4.636237 5.270714 4.838410 3.142132 5.148272 1.078799 7.495782 8.380111 7.665974 4.660050 5.191484 7.413406 8.694225 6.494936 7.919125 8.178692 4.811857 5.862888 5.158378 4.170694 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3625537 0.1933156 0.1688275 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= 584 584 584 584 584 MxSgAt= 36 MxSgA2= 36. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2038.2704657559 36 36 36 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 -0.0446895266 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 589 A 568 A 568 910 589 85 85 2038.4610146202 36 36 36 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 -0.0450241278 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 589 A 568 A 568 910 589 85 85 2040.2805952495 36 36 36 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 -0.0450612933 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 589 A 568 A 568 910 589 85 85 2039.2180045759 36 36 36 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 -0.0450176578 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 589 A 568 A 568 910 589 85 85 2039.7030940745 36 36 36 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 -0.0450098916 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 589 A 568 A 568 910 589 85 85 2039.9469146596 36 36 36 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 -0.0450263499 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 589 A 568 A 568 910 589 85 85 2040.0808305706 36 36 36 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 -0.0450416296 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 589 A 568 A 568 910 589 85 85 2040.2146343202 36 36 36 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 -0.0450719733 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 589 A 568 A 568 910 589 85 85 2040.3493117339 36 36 36 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 -0.0451345779 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 589 A 568 A 568 910 589 85 85 2040.7552115961 36 36 36 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 -0.0452660023 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 589 A 568 A 568 910 589 85 85 2040.5520274773 36 36 36 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 -0.0452262712 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 589 A 568 A 568 910 589 85 85 2039.8534835763 36 36 36 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 -0.0450144667 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 589 A 568 A 568 910 589 85 85 2042.9321039078 36 36 36 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 -0.0456048201 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 589 A 568 A 568 910 589 85 85 2040.6622396592 36 36 36 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 -0.0452153597 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 589 A 568 A 568 910 589 85 85 2029.9184839622 36 36 36 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 -0.0447628758 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 589 A 568 A 568 910 589 85 85 2040.7168106182 36 36 36 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 -0.0452483048 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 589 A 568 A 568 910 589 85 85 2046.5581806560 36 36 36 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 -0.0455038053 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 589 A 568 A 568 910 589 85 85 2042.2245514678 36 36 36 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 -0.0453124236 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 589 A 568 A 568 910 589 85 85 2041.2737172260 36 36 36 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 -0.0452717936 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 589 A 568 A 568 910 589 85 85 2040.9813954638 36 36 36 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 -0.0452679335 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 589 A 568 A 568 910 589 85 85 2043.3473681011 36 36 36 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 -0.0454890633 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 589 A 568 A 568 910 589 85 85 2041.7907798459 36 36 36 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 -0.0454242067 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 589 A 568 A 568 910 589 85 85 2041.1331131366 36 36 36 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 -0.0453047430 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 589 A 568 A 568 910 589 85 85 2041.5851150277 36 36 36 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 -0.0453404818 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 589 A 568 A 568 910 589 85 85 2041.6229731546 36 36 36 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 -0.0453499730 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 589 A 568 A 568 910 589 85 85 2041.7133883908 36 36 36 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 -0.0453515207 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 589 A 568 A 568 910 589 85 85 2041.6764659277 36 36 36 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 -0.0453512508 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= 568 RedAO= T EigKep= 2.24D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 8.76D-07 NBFU= 565 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= 584 584 584 584 584 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.44269048596 -1777.64262881267 -0.199938326708 -1777.90619307921 -0.263564266539 -1777.92042789096 -0.014234811750 -1777.93138717022 -0.010959279255 -1777.93179905059 -0.000411880369 -1777.93184371872 -0.000044668131 -1777.93184665591 -0.000002937196 -1777.93184689981 -0.000000243894 -1777.93184692416 -0.000000024356 -1777.93184692627 -0.000000002104 -1777.93184692642 -0.000000000154 -1777.93184692637 0.000000000045 -1777.93184692637 0.000000000009 -1777.93184693 14 1.772926621559e+03 -8.316987327333e+03 2.700642244915e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246018410 LenY= 4245670900 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. -2.16556698e+00 -1.56712231e+00 -8.43758149e-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 17 17 8 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 -0.000929226 -0.002815603 0.015569779 0.014376856 -0.002657189 -0.004077662 -0.001458095 0.011632853 -0.010383974 -0.003694781 -0.003112833 0.015104411 -0.012201469 -0.003451742 0.001591626 0.012827465 -0.004127102 0.013090511 0.003748733 0.009984203 -0.011015736 0.009994467 0.006593413 0.002348260 -0.007477706 -0.008588571 -0.003547286 -0.006053820 -0.012270510 -0.005573993 -0.005904979 -0.001020820 0.007678032 0.000330514 -0.000910443 -0.001394733 -0.003432402 -0.000660878 0.001345395 -0.001389942 0.002338590 -0.001780311 0.001725450 0.000503133 -0.005587288 -0.002296912 0.001282777 -0.004513275 0.003807685 -0.001997715 0.002964833 -0.000072887 0.001306775 -0.005085285 -0.016000741 -0.000941668 -0.005690211 -0.006977090 0.001123904 0.002382679 0.016630506 0.008662625 -0.002198225 0.000949686 0.000817391 -0.000327744 -0.000346711 0.001057313 0.000771289 0.002039875 0.001348325 0.000148656 0.000869721 -0.001429751 -0.000604934 -0.000403803 -0.001559569 -0.002030749 0.001697798 0.000555754 0.001191741 -0.000540607 -0.001927945 -0.000323737 0.002085188 0.001438742 0.000631287 0.000774669 -0.001086790 -0.002141137 -0.002500270 0.000599624 0.000507659 -0.001619203 0.000466730 0.000883020 0.000333038 -0.000131821 0.000329307 0.000903566 0.000044036 -0.000845318 -0.000256024 -0.001264656 0.000631082 0.000461450 0.000199417 -0.000047972 0.016630506 0.005473247 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1777.93670713118 -1777.93671182408 -0.000004692909 -1777.93671185061 -0.000000026528 -1777.93671188655 -0.000000035942 -1777.93671188860 -0.000000002043 -1777.93671188895 -0.000000000357 -1777.93671188890 0.000000000056 -1777.93671188908 -0.000000000183 -1777.93671189 8 1.772224807545e+03 -8.268782445395e+03 2.676983186127e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246018410 LenY= 4245670900 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) PT218515.600S Fri Aug 27 23:42:31 2021 -2.16309619e+00 -1.77722038e+00 -9.35126058e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1777.9367119 7.55E-9 8.338E-6 10.0787793,-8.0815411,-1.9972382,3.4069964,1.5620101,6.0459752 C01 [X(C14H15Cl2N3O2)] -2.4634239 -1.4831592 -0.666138 -0.000004072 0.000000661 0.000005325 -0.000004916 0.000000243 0.000011986 0.000002514 -0.000005118 0.000002892 -0.000022918 -0.000005535 -0.000005198 -0.000001719 -0.000011158 0.000016029 0.000002182 -0.000013216 0.000017782 0.000002387 0.000005851 -0.000013921 -0.000021400 -0.000008646 -0.000013769 0.000011451 -0.000002633 -0.000005513 0.000008119 0.000018987 0.000020739 0.000013170 0.000009056 -0.000001529 0.000010554 0.000003592 -0.000005354 -0.000004693 0.000005012 -0.000005327 0.000004666 -0.000001842 -0.000003446 -0.000006802 0.000003886 0.000019990 -0.000006578 -0.000001397 0.000004386 -0.000004222 0.000002564 0.000000241 -0.000006823 0.000001625 -0.000000354 -0.000016429 0.000005521 -0.000025848 0.000021721 -0.000006965 0.000009991 0.000015043 0.000013942 -0.000005340 0.000002854 -0.000000439 -0.000001555 0.000001038 -0.000005953 -0.000001913 0.000003264 -0.000001834 -0.000000221 -0.000001374 0.000004914 -0.000004377 -0.000007640 -0.000000897 0.000002041 0.000001439 0.000002384 -0.000000986 -0.000000289 0.000001059 -0.000004707 0.000004828 0.000000216 -0.000005262 0.000001594 -0.000002551 -0.000008394 -0.000000183 0.000002104 -0.000008072 0.000000742 -0.000002678 0.000000991 -0.000002320 0.000000772 0.000010386 0.000004466 -0.000005817 0.000003961 0.000001757 -0.000004909 -0.000004582 -0.000001411 -0.000000801 -0.000001074 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-BELVIS10 PAULAPLA Optimization etaconazole_RS CONF6 water EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization etaconazole_RS CONF6 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 35 35 16 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 34.9688527 34.9688527 15.9949146 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 3 3 0 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 14.2400000 14.2400000 5.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RS/water/CONF6/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 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 21 15 20 8 9 8 10 6 11 19 21 19 21 11 12 10 13 22 23 24 25 26 15 16 14 27 28 29 30 31 17 18 32 20 33 20 34 35 36 1.7665 1.7619 1.4232 1.4551 1.4162 1.4418 1.3638 1.4535 1.3445 1.3204 1.3268 1.3631 1.5422 1.5369 1.5231 1.5241 1.0921 1.0885 1.0941 1.0866 1.0886 1.4008 1.3982 1.5283 1.0951 1.0955 1.0932 1.0948 1.0932 1.3923 1.3905 1.0806 1.3886 1.0813 1.3879 1.082 1.0779 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 A67 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 109.4236 106.2478 121.6866 109.4542 128.1351 102.6341 102.6857 106.5057 108.55 109.315 107.0541 112.643 112.5205 101.6479 110.9052 106.7285 114.2217 111.952 110.7896 102.4057 107.8599 110.0389 114.0144 111.8308 110.3101 111.3568 108.1596 109.1699 110.964 107.6799 109.487 123.6018 119.2778 117.0539 112.982 108.7592 107.2284 110.3743 110.1114 107.1716 111.1042 111.0075 110.8804 107.9198 107.8561 107.9327 122.2656 115.678 122.05 122.3229 118.6226 119.0542 118.5944 120.4903 120.914 118.4971 120.6034 120.8995 110.3792 122.7554 126.8611 118.8938 119.636 121.4696 114.8359 121.761 123.4016 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 9 9 8 8 8 10 10 10 8 8 8 11 19 6 6 6 19 19 19 6 6 11 11 5 5 21 21 19 19 3 3 3 4 4 4 12 12 12 3 3 4 4 11 11 3 3 3 13 13 13 22 22 22 3 3 3 10 10 10 22 22 22 8 8 16 16 8 8 15 15 9 9 9 27 27 27 28 28 28 1 1 12 12 12 12 32 32 15 15 33 33 16 16 34 34 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 8 8 8 9 9 9 8 8 8 10 10 10 6 6 11 11 11 11 11 11 19 19 19 19 21 21 19 19 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 4 11 12 10 13 22 3 11 12 9 23 24 21 21 8 25 26 8 25 26 7 35 7 35 7 36 5 35 6 36 5 25 26 5 25 26 5 25 26 15 16 15 16 15 16 4 23 24 4 23 24 4 23 24 14 27 28 14 27 28 14 27 28 1 17 1 17 18 32 18 32 29 30 31 29 30 31 29 30 31 20 33 20 33 20 34 20 34 2 18 2 18 2 17 2 17 -3.7239 -118.6898 118.237 -18.4301 103.3831 -135.8504 26.1076 142.0818 -93.7203 -37.0314 -157.6067 82.0154 171.9154 0.9207 -94.6424 27.5359 146.5955 74.5425 -163.2792 -44.2196 -1.1211 179.5849 -171.3718 9.3341 -0.449 179.1095 0.7835 -179.9585 -0.1923 -179.7427 -67.4149 172.042 52.2352 177.9773 57.4342 -62.3726 53.7046 -66.8385 173.3547 -169.8109 13.2445 -51.6206 131.4348 69.508 -107.4366 33.1711 149.3887 -84.6086 -86.3163 29.9013 155.9041 146.746 -97.0364 28.9663 58.4474 -64.4697 179.9508 172.5782 49.6612 -65.9183 -59.8856 177.1974 61.6178 0.7045 -178.3394 177.712 -1.3319 177.9884 -1.8007 0.8457 -178.9434 -61.7191 58.3802 178.3468 60.2956 -179.6051 -59.6385 178.4196 -61.4811 58.4854 -178.1628 1.4256 0.9401 -179.4715 0.0156 -179.9549 179.8038 -0.1667 179.7185 -0.0156 0.1319 -179.6022 179.8189 -0.4489 -0.2106 179.5216 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00145 0.00243 0.00341 0.00390 0.00594 0.00730 0.00759 0.00896 0.01274 0.01707 0.01761 0.02050 0.02401 0.02422 0.02489 0.02712 0.02996 0.03486 0.03616 0.03671 0.03716 0.03849 0.04218 0.04326 0.04479 0.04543 0.05024 0.05541 0.05738 0.05764 0.06299 0.06694 0.07055 0.07241 0.07998 0.08727 0.09126 0.10022 0.10359 0.10751 0.11144 0.11227 0.11754 0.11978 0.12004 0.12103 0.12265 0.13617 0.14338 0.14618 0.15359 0.15427 0.15732 0.18228 0.18516 0.19081 0.19743 0.20449 0.21201 0.21721 0.22324 0.22979 0.23783 0.24289 0.25180 0.25306 0.25839 0.26633 0.27652 0.28283 0.28641 0.29899 0.30900 0.31701 0.32622 0.32990 0.33132 0.33343 0.33556 0.33688 0.34054 0.34321 0.34700 0.34871 0.35276 0.36189 0.36324 0.36395 0.36559 0.37193 0.37472 0.38168 0.38941 0.40306 0.42134 0.42912 0.45340 0.46410 0.48994 0.50326 0.52310 0.55090 Angle between quadratic step and forces= 72.06 degrees. 1 2 0.00058153 0.00000021 0.00000015 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 A67 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 3.33827 3.32947 2.68954 2.74982 2.67632 2.72460 2.57725 2.74664 2.54072 2.49525 2.50728 2.57580 2.91431 2.90441 2.87816 2.88014 2.06381 2.05694 2.06762 2.05329 2.05721 2.64716 2.64216 2.88802 2.06938 2.07023 2.06576 2.06892 2.06593 2.63103 2.62759 2.04205 2.62409 2.04340 2.62271 2.04474 2.03696 2.03864 1.90980 1.85437 2.12383 1.91034 2.23638 1.79130 1.79220 1.85888 1.89456 1.90791 1.86845 1.96599 1.96385 1.77409 1.93566 1.86276 1.99354 1.95393 1.93364 1.78732 1.88251 1.92054 1.98993 1.95182 1.92527 1.94354 1.88774 1.90537 1.93669 1.87937 1.91091 2.15726 2.08179 2.04298 1.97191 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2.07023 2.06577 2.06893 2.06593 2.63105 2.62760 2.04206 2.62410 2.04341 2.62274 2.04474 2.03695 2.03863 1.90977 1.85429 2.12378 1.91034 2.23642 1.79130 1.79222 1.85887 1.89462 1.90789 1.86848 1.96608 1.96369 1.77401 1.93562 1.86276 1.99355 1.95399 1.93369 1.78726 1.88258 1.92055 1.99001 1.95175 1.92523 1.94351 1.88766 1.90549 1.93666 1.87941 1.91089 2.15726 2.08175 2.04300 1.97190 1.89817 1.87152 1.92638 1.92182 1.87051 1.93912 1.93746 1.93524 1.88356 1.88244 1.88377 2.13396 2.01898 2.13014 2.13493 2.07035 2.07789 2.06990 2.10293 2.11034 2.06817 2.10494 2.11008 1.92647 2.14247 2.21418 2.07510 2.08805 2.12002 2.00426 2.12514 2.15376 -0.06488 -2.07149 2.06384 -0.32195 1.80404 -2.37135 0.45579 2.48002 -1.63563 -0.64663 -2.75116 1.43103 3.00044 0.01610 -1.65270 0.47961 2.55759 1.30003 -2.85084 -0.77286 -0.01959 3.13428 -2.99093 0.16294 -0.00787 3.12603 0.01368 -3.14082 -0.00334 -3.13710 -1.17663 3.00282 0.91181 3.10623 1.00249 -1.08852 0.93722 -1.16651 3.02566 -2.96387 0.23121 -0.90102 2.29406 1.21307 -1.87504 0.57931 2.60778 -1.47628 -1.50604 0.52243 2.72155 2.56154 -1.69317 0.50596 1.01996 -1.12529 3.14063 3.01180 0.86655 -1.15071 -1.04534 3.09259 1.07533 0.01261 -3.11237 3.10182 -0.02317 3.10627 -0.03162 0.01470 -3.12319 -1.07695 1.01919 3.11301 1.05254 -3.13451 -1.04069 3.11421 -1.07284 1.02098 -3.10962 0.02479 0.01639 -3.13238 0.00025 -3.14083 3.13814 -0.00295 3.13662 -0.00033 0.00223 -3.13472 3.13852 -0.00776 -0.00359 3.13333 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.003200 0.000582 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.045961e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2041.6764659277 36 36 36 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 -0.0453512508 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.382135 0.000000 4.594701 6.677180 0.000000 3.072822 6.810976 2.275244 0.000000 4.241841 6.571669 2.936330 3.676052 0.000000 4.136722 5.921395 4.022505 4.519086 1.363821 0.000000 6.140463 6.927318 4.192853 5.630788 2.193272 2.261279 0.000000 3.201624 6.098007 1.423245 1.416249 2.474566 3.337728 4.278399 0.000000 5.210860 7.605060 1.455144 2.311274 4.253529 5.392707 5.577208 2.349577 0.000000 4.269949 7.248760 2.309126 1.441795 4.669942 5.622192 6.355375 2.286300 1.523057 0.000000 3.432851 6.822857 2.408425 2.380167 1.453457 2.460690 3.602417 1.542187 3.420039 3.531503 0.000000 2.779391 4.562339 2.415550 2.458450 2.940969 3.219511 4.381791 1.536948 3.421292 3.161895 2.560514 0.000000 6.123788 9.014182 2.454193 3.115360 4.664496 5.965028 5.949278 3.290227 1.524107 2.558772 3.807531 4.647966 0.000000 7.177885 9.565024 2.965734 4.349209 4.792268 6.128879 5.547389 4.097486 2.545073 3.914495 4.354841 5.366885 1.528274 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1.320430 1.363057 4.247398 6.019958 6.496972 3.490377 4.052899 6.556289 6.432927 4.545898 4.026842 5.001856 4.519759 2.100621 4.974777 0.000000 5.956685 7.633454 2.055488 3.227511 4.982786 6.059897 6.004981 3.152818 1.092121 2.180839 4.341430 3.892736 2.167308 2.805855 5.113699 3.911499 6.081703 5.100392 4.957235 6.055277 6.539814 0.000000 4.801104 8.192198 3.250474 2.055772 5.483818 6.478566 7.258323 3.200634 2.203148 1.088486 4.220384 4.164173 2.690621 4.193847 4.809700 4.984538 5.993679 6.140658 6.054003 6.555753 7.411619 2.810458 0.000000 4.274127 6.599744 2.781300 2.087344 5.176909 5.961956 6.740520 2.722912 2.180875 1.094136 4.171849 3.055886 3.474200 4.709457 3.734736 3.611929 4.691146 4.598248 5.726217 5.041966 6.799657 2.392608 1.791283 0.000000 2.760157 6.822977 3.353192 2.624660 2.068219 2.565212 4.239363 2.181279 4.231775 3.997769 1.086552 2.874088 4.623941 5.322229 3.091888 4.050992 4.346453 5.080113 3.339501 5.180879 3.807341 5.192225 4.568271 4.581384 0.000000 4.267939 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5.708768 7.042552 6.662606 5.446354 4.898040 6.310836 7.757266 8.569798 8.360995 9.107030 9.700352 4.938375 0.000000 5.625286 2.878620 4.689511 5.694534 5.160650 4.962332 5.158109 4.686496 5.667905 5.834622 5.568531 3.419688 7.027748 7.275337 3.861771 2.153148 3.403615 1.082027 5.257447 2.153917 4.943387 5.489382 6.897033 5.305042 6.022188 6.437617 7.401137 7.763346 6.785058 7.159817 8.344723 2.466134 4.298840 0.000000 6.078391 7.836333 2.840803 4.526778 2.130210 3.237350 2.153633 3.383269 3.953671 4.997982 2.839971 4.167938 3.979322 3.436548 5.322801 4.203611 6.286742 5.352674 1.077913 6.278875 3.157713 4.447931 5.762309 5.606747 3.816230 2.716250 3.941866 5.057446 2.379906 3.960622 4.047834 3.649544 7.223079 5.733807 0.000000 5.913721 6.076921 5.574455 6.484679 3.136014 2.099278 2.154234 5.186998 7.022294 7.444258 4.478040 4.776227 7.618873 7.482231 5.071170 4.636237 5.270714 4.838410 3.142132 5.148272 1.078799 7.495782 8.380111 7.665974 4.660050 5.191484 7.413406 8.694225 6.494936 7.919125 8.178692 4.811857 5.862888 5.158378 4.170694 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3625537 0.1933156 0.1688275 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= 568 RedAO= T EigKep= 2.24D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 8.76D-07 NBFU= 565 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= 584 584 584 584 584 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.93671188901 -1777.93671189 1 1.772224809292e+03 -8.268782447653e+03 2.676983186638e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246018410 LenY= 4245670900 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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. 11121 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 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= 820000000 NMat= 108 IRICut= 270 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 4.08D-14 1.00D-09 XBig12= 2.25D+02 6.01D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 4.08D-14 1.00D-09 XBig12= 3.54D+01 1.14D+00. 108 vectors produced by pass 2 Test12= 4.08D-14 1.00D-09 XBig12= 2.79D-01 4.05D-02. 108 vectors produced by pass 3 Test12= 4.08D-14 1.00D-09 XBig12= 1.64D-03 3.38D-03. 108 vectors produced by pass 4 Test12= 4.08D-14 1.00D-09 XBig12= 5.75D-06 2.44D-04. 98 vectors produced by pass 5 Test12= 4.08D-14 1.00D-09 XBig12= 1.40D-08 1.12D-05. 47 vectors produced by pass 6 Test12= 4.08D-14 1.00D-09 XBig12= 2.28D-11 3.45D-07. 3 vectors produced by pass 7 Test12= 4.08D-14 1.00D-09 XBig12= 3.15D-14 1.40D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 688 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 296.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 338.416 13.317 259.382 -1.359 -37.051 291.275 350.235 13.482 269.706 -0.081 -47.842 320.939 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT82460S Sat Aug 28 00:40:12 2021 -2.16309570e+00 -1.77722135e+00 -9.35125576e-01 3.38416178e+02 1.33167520e+01 2.59381803e+02 -1.35902062e+00 -3.70512103e+01 2.91275225e+02 -4.5183 -0.0026 -0.0025 0.0002 2.5129 13.8752 21.6000 36.6968 38.6875 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.5389 36.6742 38.6454 55.7200 68.4070 85.7878 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0.0368235 0.1424061 340.4997202|-4.0114581|245.2324065|-7.8629389|-27.3769774|303.3410797 -0.000004073 0.000000648 0.000005353 -0.000004916 0.000000243 0.000011990 0.000002511 -0.000005096 0.000002855 -0.000022925 -0.000005532 -0.000005210 -0.000001652 -0.000011140 0.000016007 0.000002141 -0.000013204 0.000017749 0.000002365 0.000005868 -0.000013963 -0.000021418 -0.000008707 -0.000013735 0.000011425 -0.000002645 -0.000005519 0.000008147 0.000019005 0.000020763 0.000013163 0.000009113 -0.000001535 0.000010591 0.000003578 -0.000005331 -0.000004695 0.000005015 -0.000005330 0.000004669 -0.000001840 -0.000003443 -0.000006747 0.000003902 0.000019941 -0.000006568 -0.000001390 0.000004385 -0.000004277 0.000002583 0.000000237 -0.000006762 0.000001605 -0.000000342 -0.000016470 0.000005483 -0.000025813 0.000021651 -0.000006950 0.000009995 0.000015068 0.000013892 -0.000005268 0.000002858 -0.000000437 -0.000001558 0.000001034 -0.000005955 -0.000001915 0.000003264 -0.000001839 -0.000000228 -0.000001375 0.000004910 -0.000004380 -0.000007640 -0.000000902 0.000002040 0.000001439 0.000002384 -0.000000985 -0.000000287 0.000001059 -0.000004708 0.000004828 0.000000216 -0.000005261 0.000001594 -0.000002551 -0.000008395 -0.000000182 0.000002103 -0.000008072 0.000000739 -0.000002677 0.000000989 -0.000002321 0.000000771 0.000010389 0.000004462 -0.000005816 0.000003964 0.000001764 -0.000004905 -0.000004585 -0.000001404 -0.000000791 -0.000001082 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 28-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RS/water/CONF6/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction etaconazole_RS CONF6 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 35 35 16 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 34.9688527 34.9688527 15.9949146 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 3 3 0 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 14.2400000 14.2400000 5.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2041.6764659277 36 36 36 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 -0.0453512508 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.382135 0.000000 4.594701 6.677180 0.000000 3.072822 6.810976 2.275244 0.000000 4.241841 6.571669 2.936330 3.676052 0.000000 4.136722 5.921395 4.022505 4.519086 1.363821 0.000000 6.140463 6.927318 4.192853 5.630788 2.193272 2.261279 0.000000 3.201624 6.098007 1.423245 1.416249 2.474566 3.337728 4.278399 0.000000 5.210860 7.605060 1.455144 2.311274 4.253529 5.392707 5.577208 2.349577 0.000000 4.269949 7.248760 2.309126 1.441795 4.669942 5.622192 6.355375 2.286300 1.523057 0.000000 3.432851 6.822857 2.408425 2.380167 1.453457 2.460690 3.602417 1.542187 3.420039 3.531503 0.000000 2.779391 4.562339 2.415550 2.458450 2.940969 3.219511 4.381791 1.536948 3.421292 3.161895 2.560514 0.000000 6.123788 9.014182 2.454193 3.115360 4.664496 5.965028 5.949278 3.290227 1.524107 2.558772 3.807531 4.647966 0.000000 7.177885 9.565024 2.965734 4.349209 4.792268 6.128879 5.547389 4.097486 2.545073 3.914495 4.354841 5.366885 1.528274 0.000000 1.766534 4.011452 3.740965 3.056296 3.694317 3.556061 5.217838 2.589882 4.595639 3.962489 3.263985 1.400815 5.783822 6.641476 0.000000 4.046971 4.015251 2.710428 3.599464 3.444250 3.621810 4.182761 2.533559 3.791416 3.905733 3.530146 1.398170 5.114251 5.553311 2.387216 0.000000 2.681525 2.719695 4.848438 4.390249 4.679174 4.229567 5.812150 3.872048 5.732834 5.129220 4.530852 2.443493 7.023692 7.807672 1.392282 2.776478 0.000000 4.543602 2.729237 4.094259 4.791381 4.475675 4.278598 4.881943 3.833725 5.103356 5.088504 4.725598 2.442795 6.476014 6.891189 2.779770 1.390462 2.422114 0.000000 5.500945 7.114206 3.091076 4.512016 1.344492 2.211125 1.326795 3.235356 4.410811 5.213901 2.516675 3.728367 4.678092 4.378039 4.720562 3.796479 5.588529 4.815221 0.000000 3.983355 1.761877 4.966799 5.088290 4.989571 4.535874 5.646890 4.336209 5.922616 5.584875 5.115586 2.800487 7.298717 7.893805 2.391087 2.387688 1.388609 1.387878 5.609126 0.000000 5.370935 6.170904 4.584178 5.558706 2.095546 1.320430 1.363057 4.247398 6.019958 6.496972 3.490377 4.052899 6.556289 6.432927 4.545898 4.026842 5.001856 4.519759 2.100621 4.974777 0.000000 5.956685 7.633454 2.055488 3.227511 4.982786 6.059897 6.004981 3.152818 1.092121 2.180839 4.341430 3.892736 2.167308 2.805855 5.113699 3.911499 6.081703 5.100392 4.957235 6.055277 6.539814 0.000000 4.801104 8.192198 3.250474 2.055772 5.483818 6.478566 7.258323 3.200634 2.203148 1.088486 4.220384 4.164173 2.690621 4.193847 4.809700 4.984538 5.993679 6.140658 6.054003 6.555753 7.411619 2.810458 0.000000 4.274127 6.599744 2.781300 2.087344 5.176909 5.961956 6.740520 2.722912 2.180875 1.094136 4.171849 3.055886 3.474200 4.709457 3.734736 3.611929 4.691146 4.598248 5.726217 5.041966 6.799657 2.392608 1.791283 0.000000 2.760157 6.822977 3.353192 2.624660 2.068219 2.565212 4.239363 2.181279 4.231775 3.997769 1.086552 2.874088 4.623941 5.322229 3.091888 4.050992 4.346453 5.080113 3.339501 5.180879 3.807341 5.192225 4.568271 4.581384 0.000000 4.267939 7.865364 2.567212 2.615767 2.082499 3.283873 3.997908 2.140841 3.272731 3.576417 1.088631 3.475012 3.209188 3.690480 4.263823 4.371673 5.572067 5.653058 2.755516 6.139836 4.156055 4.271163 4.071885 4.430748 1.776202 0.000000 5.683566 9.162675 2.728818 2.816883 4.322698 5.619244 5.858174 3.135716 2.143722 2.719474 3.298921 4.636988 1.095067 2.167971 5.624917 5.351538 6.954168 6.731565 4.535821 7.409296 6.342199 3.059040 2.725534 3.781454 3.973479 2.523408 0.000000 6.751432 9.707536 3.375499 3.681703 5.727323 7.009106 7.037471 4.146095 2.124175 2.820633 4.778565 5.437818 1.095518 2.164983 6.501280 5.909159 7.724051 7.227191 5.772261 8.020034 7.635854 2.474331 2.581091 3.653967 5.502544 4.174632 1.762866 0.000000 6.876845 9.089925 2.671919 4.336371 3.948606 5.266561 4.505899 3.763833 2.826295 4.203043 3.781149 4.967364 2.175704 1.093155 6.259773 5.094246 7.389619 6.415203 3.371989 7.434510 5.456464 3.190534 4.678470 4.972050 4.807457 3.177131 2.522051 3.078831 0.000000 7.775019 9.621886 3.317948 4.935367 5.446497 6.724292 5.954013 4.630664 2.799836 4.259570 5.120264 5.709618 2.175755 1.094826 7.046150 5.661176 8.104760 6.916296 4.906910 8.027377 6.911924 2.617051 4.589679 4.862484 6.129665 4.600448 3.081560 2.525301 1.769214 0.000000 7.938586 10.609577 3.971136 5.105617 5.475374 6.832027 6.198891 4.974780 3.491785 4.722698 5.021940 6.331129 2.172967 1.093241 7.556804 6.597838 8.772070 7.947431 5.036932 8.921969 7.126392 3.797831 4.812560 5.598501 5.919667 4.189734 2.514631 2.503669 1.767216 1.769428 0.000000 4.913522 4.864537 2.290452 3.834921 3.480173 3.924053 3.909144 2.696352 3.374942 3.895625 3.673936 2.137786 4.620889 4.829072 3.367488 1.080608 3.857064 2.135529 3.465875 3.365635 4.112202 3.327647 4.977240 3.712566 4.429542 4.318384 5.017885 5.433469 4.357226 4.812695 5.893517 0.000000 2.785946 2.862275 5.827133 5.087511 5.471748 4.887540 6.653311 4.741533 6.649935 5.896598 5.273248 3.419930 7.905791 8.765371 2.153014 3.857791 1.081321 3.402942 6.474702 2.154140 5.708768 7.042552 6.662606 5.446354 4.898040 6.310836 7.757266 8.569798 8.360995 9.107030 9.700352 4.938375 0.000000 5.625286 2.878620 4.689511 5.694534 5.160650 4.962332 5.158109 4.686496 5.667905 5.834622 5.568531 3.419688 7.027748 7.275337 3.861771 2.153148 3.403615 1.082027 5.257447 2.153917 4.943387 5.489382 6.897033 5.305042 6.022188 6.437617 7.401137 7.763346 6.785058 7.159817 8.344723 2.466134 4.298840 0.000000 6.078391 7.836333 2.840803 4.526778 2.130210 3.237350 2.153633 3.383269 3.953671 4.997982 2.839971 4.167938 3.979322 3.436548 5.322801 4.203611 6.286742 5.352674 1.077913 6.278875 3.157713 4.447931 5.762309 5.606747 3.816230 2.716250 3.941866 5.057446 2.379906 3.960622 4.047834 3.649544 7.223079 5.733807 0.000000 5.913721 6.076921 5.574455 6.484679 3.136014 2.099278 2.154234 5.186998 7.022294 7.444258 4.478040 4.776227 7.618873 7.482231 5.071170 4.636237 5.270714 4.838410 3.142132 5.148272 1.078799 7.495782 8.380111 7.665974 4.660050 5.191484 7.413406 8.694225 6.494936 7.919125 8.178692 4.811857 5.862888 5.158378 4.170694 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3625537 0.1933156 0.1688275 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= 568 RedAO= T EigKep= 2.24D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 8.76D-07 NBFU= 565 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= 584 584 584 584 584 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.93671188900 -1777.93671188899 0.000000000005 -1777.93671189 2 1.772224808171e+03 -8.268782449117e+03 2.676983189224e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246018410 LenY= 4245670900 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. PT1326.700S Sat Aug 28 00:41:17 2021 GINC-BELVIS10 PAULAPLA 28-Aug-2021 0 Wavefunction etaconazole_RS CONF6 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.9367119 RMSD=5.365e-09 Dipole=-2.4634237,-1.4831596,-0.6661376 Quadrupole=10.0787818,-8.0815432,-1.9972386,3.4069957,1.5620096,6.045978 PG=C01 [X(C14H15Cl2N3O2)] 0 0.7693636484 -1.2235634508 2.6510018026 0 4.6116072586 -1.3896823709 -1.1142264267 0 -1.9352303 -0.0964053796 -0.8882023959 0 -1.8480719899 -1.296384375 1.04290851 0 -0.6775337833 2.1495565389 0.5245574319 0 0.6001364338 2.4972490331 0.8511715058 0 -0.1088899544 3.6773898172 -0.9426881545 0 -1.2058520854 -0.2595373222 0.3230043472 0 -2.9863559885 -1.1001793347 -0.9590408557 0 -2.5035890934 -2.1234484127 0.0605469978 0 -1.3495987359 1.0280781409 1.1595000125 0 0.2592507378 -0.587264127 -0.0060499521 0 -4.3447180498 -0.4888889877 -0.6364292534 0 -4.7202070505 0.6588114694 -1.573132039 0 1.1931252962 -1.0076370972 0.9496951104 0 0.7240151238 -0.4049301271 -1.3120473187 0 2.5218045382 -1.2635734355 0.6217345901 0 2.0463627771 -0.6421605646 -1.6705216878 0 -1.0716785766 2.8524531236 -0.5516602609 0 2.9301864619 -1.0753532047 -0.6920505387 0 0.8892402606 3.4161089979 -0.0519622439 0 -2.9722946909 -1.4988653995 -1.9756923652 0 -3.3058324523 -2.6632413682 0.5603779967 0 -1.7874705682 -2.8261325507 -0.3759657129 0 -0.9257112459 0.8966907067 2.1512923571 0 -2.4119562207 1.2498679397 1.2450713265 0 -4.3384707543 -0.1457870371 0.4034808188 0 -5.0869180176 -1.2915171846 -0.7077459245 0 -4.0046029026 1.4814173504 -1.4942756924 0 -4.7364021239 0.3251936289 -2.6157636929 0 -5.7109481227 1.0519119515 -1.3300675871 0 0.0289012637 -0.0643308062 -2.0660519882 0 3.2195657824 -1.595280848 1.3782761516 0 2.3763335856 -0.4911880724 -2.6898890361 0 -2.0471364801 2.7401313876 -0.996364683 0 1.8441032358 3.9179546652 -0.0659495919 Gaussian 16 28-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RS/water/CONF6/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum etaconazole_RS CONF6 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 35 35 16 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 34.9688527 34.9688527 15.9949146 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 3 3 0 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 14.2400000 14.2400000 5.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2041.6764659277 36 36 36 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 -0.0453512508 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.382135 0.000000 4.594701 6.677180 0.000000 3.072822 6.810976 2.275244 0.000000 4.241841 6.571669 2.936330 3.676052 0.000000 4.136722 5.921395 4.022505 4.519086 1.363821 0.000000 6.140463 6.927318 4.192853 5.630788 2.193272 2.261279 0.000000 3.201624 6.098007 1.423245 1.416249 2.474566 3.337728 4.278399 0.000000 5.210860 7.605060 1.455144 2.311274 4.253529 5.392707 5.577208 2.349577 0.000000 4.269949 7.248760 2.309126 1.441795 4.669942 5.622192 6.355375 2.286300 1.523057 0.000000 3.432851 6.822857 2.408425 2.380167 1.453457 2.460690 3.602417 1.542187 3.420039 3.531503 0.000000 2.779391 4.562339 2.415550 2.458450 2.940969 3.219511 4.381791 1.536948 3.421292 3.161895 2.560514 0.000000 6.123788 9.014182 2.454193 3.115360 4.664496 5.965028 5.949278 3.290227 1.524107 2.558772 3.807531 4.647966 0.000000 7.177885 9.565024 2.965734 4.349209 4.792268 6.128879 5.547389 4.097486 2.545073 3.914495 4.354841 5.366885 1.528274 0.000000 1.766534 4.011452 3.740965 3.056296 3.694317 3.556061 5.217838 2.589882 4.595639 3.962489 3.263985 1.400815 5.783822 6.641476 0.000000 4.046971 4.015251 2.710428 3.599464 3.444250 3.621810 4.182761 2.533559 3.791416 3.905733 3.530146 1.398170 5.114251 5.553311 2.387216 0.000000 2.681525 2.719695 4.848438 4.390249 4.679174 4.229567 5.812150 3.872048 5.732834 5.129220 4.530852 2.443493 7.023692 7.807672 1.392282 2.776478 0.000000 4.543602 2.729237 4.094259 4.791381 4.475675 4.278598 4.881943 3.833725 5.103356 5.088504 4.725598 2.442795 6.476014 6.891189 2.779770 1.390462 2.422114 0.000000 5.500945 7.114206 3.091076 4.512016 1.344492 2.211125 1.326795 3.235356 4.410811 5.213901 2.516675 3.728367 4.678092 4.378039 4.720562 3.796479 5.588529 4.815221 0.000000 3.983355 1.761877 4.966799 5.088290 4.989571 4.535874 5.646890 4.336209 5.922616 5.584875 5.115586 2.800487 7.298717 7.893805 2.391087 2.387688 1.388609 1.387878 5.609126 0.000000 5.370935 6.170904 4.584178 5.558706 2.095546 1.320430 1.363057 4.247398 6.019958 6.496972 3.490377 4.052899 6.556289 6.432927 4.545898 4.026842 5.001856 4.519759 2.100621 4.974777 0.000000 5.956685 7.633454 2.055488 3.227511 4.982786 6.059897 6.004981 3.152818 1.092121 2.180839 4.341430 3.892736 2.167308 2.805855 5.113699 3.911499 6.081703 5.100392 4.957235 6.055277 6.539814 0.000000 4.801104 8.192198 3.250474 2.055772 5.483818 6.478566 7.258323 3.200634 2.203148 1.088486 4.220384 4.164173 2.690621 4.193847 4.809700 4.984538 5.993679 6.140658 6.054003 6.555753 7.411619 2.810458 0.000000 4.274127 6.599744 2.781300 2.087344 5.176909 5.961956 6.740520 2.722912 2.180875 1.094136 4.171849 3.055886 3.474200 4.709457 3.734736 3.611929 4.691146 4.598248 5.726217 5.041966 6.799657 2.392608 1.791283 0.000000 2.760157 6.822977 3.353192 2.624660 2.068219 2.565212 4.239363 2.181279 4.231775 3.997769 1.086552 2.874088 4.623941 5.322229 3.091888 4.050992 4.346453 5.080113 3.339501 5.180879 3.807341 5.192225 4.568271 4.581384 0.000000 4.267939 7.865364 2.567212 2.615767 2.082499 3.283873 3.997908 2.140841 3.272731 3.576417 1.088631 3.475012 3.209188 3.690480 4.263823 4.371673 5.572067 5.653058 2.755516 6.139836 4.156055 4.271163 4.071885 4.430748 1.776202 0.000000 5.683566 9.162675 2.728818 2.816883 4.322698 5.619244 5.858174 3.135716 2.143722 2.719474 3.298921 4.636988 1.095067 2.167971 5.624917 5.351538 6.954168 6.731565 4.535821 7.409296 6.342199 3.059040 2.725534 3.781454 3.973479 2.523408 0.000000 6.751432 9.707536 3.375499 3.681703 5.727323 7.009106 7.037471 4.146095 2.124175 2.820633 4.778565 5.437818 1.095518 2.164983 6.501280 5.909159 7.724051 7.227191 5.772261 8.020034 7.635854 2.474331 2.581091 3.653967 5.502544 4.174632 1.762866 0.000000 6.876845 9.089925 2.671919 4.336371 3.948606 5.266561 4.505899 3.763833 2.826295 4.203043 3.781149 4.967364 2.175704 1.093155 6.259773 5.094246 7.389619 6.415203 3.371989 7.434510 5.456464 3.190534 4.678470 4.972050 4.807457 3.177131 2.522051 3.078831 0.000000 7.775019 9.621886 3.317948 4.935367 5.446497 6.724292 5.954013 4.630664 2.799836 4.259570 5.120264 5.709618 2.175755 1.094826 7.046150 5.661176 8.104760 6.916296 4.906910 8.027377 6.911924 2.617051 4.589679 4.862484 6.129665 4.600448 3.081560 2.525301 1.769214 0.000000 7.938586 10.609577 3.971136 5.105617 5.475374 6.832027 6.198891 4.974780 3.491785 4.722698 5.021940 6.331129 2.172967 1.093241 7.556804 6.597838 8.772070 7.947431 5.036932 8.921969 7.126392 3.797831 4.812560 5.598501 5.919667 4.189734 2.514631 2.503669 1.767216 1.769428 0.000000 4.913522 4.864537 2.290452 3.834921 3.480173 3.924053 3.909144 2.696352 3.374942 3.895625 3.673936 2.137786 4.620889 4.829072 3.367488 1.080608 3.857064 2.135529 3.465875 3.365635 4.112202 3.327647 4.977240 3.712566 4.429542 4.318384 5.017885 5.433469 4.357226 4.812695 5.893517 0.000000 2.785946 2.862275 5.827133 5.087511 5.471748 4.887540 6.653311 4.741533 6.649935 5.896598 5.273248 3.419930 7.905791 8.765371 2.153014 3.857791 1.081321 3.402942 6.474702 2.154140 5.708768 7.042552 6.662606 5.446354 4.898040 6.310836 7.757266 8.569798 8.360995 9.107030 9.700352 4.938375 0.000000 5.625286 2.878620 4.689511 5.694534 5.160650 4.962332 5.158109 4.686496 5.667905 5.834622 5.568531 3.419688 7.027748 7.275337 3.861771 2.153148 3.403615 1.082027 5.257447 2.153917 4.943387 5.489382 6.897033 5.305042 6.022188 6.437617 7.401137 7.763346 6.785058 7.159817 8.344723 2.466134 4.298840 0.000000 6.078391 7.836333 2.840803 4.526778 2.130210 3.237350 2.153633 3.383269 3.953671 4.997982 2.839971 4.167938 3.979322 3.436548 5.322801 4.203611 6.286742 5.352674 1.077913 6.278875 3.157713 4.447931 5.762309 5.606747 3.816230 2.716250 3.941866 5.057446 2.379906 3.960622 4.047834 3.649544 7.223079 5.733807 0.000000 5.913721 6.076921 5.574455 6.484679 3.136014 2.099278 2.154234 5.186998 7.022294 7.444258 4.478040 4.776227 7.618873 7.482231 5.071170 4.636237 5.270714 4.838410 3.142132 5.148272 1.078799 7.495782 8.380111 7.665974 4.660050 5.191484 7.413406 8.694225 6.494936 7.919125 8.178692 4.811857 5.862888 5.158378 4.170694 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3625537 0.1933156 0.1688275 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= 568 RedAO= T EigKep= 2.24D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 8.76D-07 NBFU= 565 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= 584 584 584 584 584 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.93671188900 -1777.93671188905 -0.000000000049 -1777.93671189 2 1.772224808171e+03 -8.268782449117e+03 2.676983189224e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246018410 LenY= 4245670900 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 5.0186 247.05 0.0017 0.000 83 86 -0.15231 84 86 0.41087 85 87 0.53780 -1777.75228324 2 Singlet-A 5.4728 226.55 0.0640 0.000 83 86 -0.38479 84 86 -0.12372 84 87 -0.20365 85 86 0.52450 3 Singlet-A 5.5500 223.39 0.0396 0.000 81 86 0.10109 83 86 0.46915 84 86 0.27633 84 87 -0.28483 85 86 0.31158 4 Singlet-A 5.6405 219.81 0.0320 0.000 83 87 0.59254 84 86 0.10828 84 87 0.29789 85 86 0.14138 5 Singlet-A 5.7583 215.32 0.0023 0.000 85 88 0.32420 85 89 0.60983 6 Singlet-A 5.8891 210.53 0.0259 0.000 82 86 0.64132 82 87 -0.11528 83 86 -0.16592 84 86 0.14372 85 87 -0.12405 7 Singlet-A 5.9798 207.34 0.0407 0.000 81 86 0.59839 82 87 0.20328 83 86 -0.11014 83 87 -0.17333 84 87 0.17300 8 Singlet-A 5.9829 207.23 0.0776 0.000 81 86 -0.19836 81 87 0.13563 82 86 0.18047 82 87 0.51219 83 86 0.14569 83 87 -0.12403 84 86 -0.15935 84 87 0.16409 85 87 0.19299 9 Singlet-A 6.0165 206.07 0.0166 0.000 81 86 -0.15456 83 89 -0.18772 84 88 0.28956 84 89 0.53088 85 88 -0.14883 85 89 0.11020 10 Singlet-A 6.0256 205.76 0.0211 0.000 84 89 0.17371 85 88 0.58130 85 89 -0.30071 PT37007.700S Sat Aug 28 01:07:18 2021 GINC-BELVIS10 PAULAPLA 28-Aug-2021 0 Electronic spectrum etaconazole_RS CONF6 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.9367119 RMSD=5.369e-09 PG=C01 [X(C14H15Cl2N3O2)] 0 0.7693636484 -1.2235634508 2.6510018026 0 4.6116072586 -1.3896823709 -1.1142264267 0 -1.9352303 -0.0964053796 -0.8882023959 0 -1.8480719899 -1.296384375 1.04290851 0 -0.6775337833 2.1495565389 0.5245574319 0 0.6001364338 2.4972490331 0.8511715058 0 -0.1088899544 3.6773898172 -0.9426881545 0 -1.2058520854 -0.2595373222 0.3230043472 0 -2.9863559885 -1.1001793347 -0.9590408557 0 -2.5035890934 -2.1234484127 0.0605469978 0 -1.3495987359 1.0280781409 1.1595000125 0 0.2592507378 -0.587264127 -0.0060499521 0 -4.3447180498 -0.4888889877 -0.6364292534 0 -4.7202070505 0.6588114694 -1.573132039 0 1.1931252962 -1.0076370972 0.9496951104 0 0.7240151238 -0.4049301271 -1.3120473187 0 2.5218045382 -1.2635734355 0.6217345901 0 2.0463627771 -0.6421605646 -1.6705216878 0 -1.0716785766 2.8524531236 -0.5516602609 0 2.9301864619 -1.0753532047 -0.6920505387 0 0.8892402606 3.4161089979 -0.0519622439 0 -2.9722946909 -1.4988653995 -1.9756923652 0 -3.3058324523 -2.6632413682 0.5603779967 0 -1.7874705682 -2.8261325507 -0.3759657129 0 -0.9257112459 0.8966907067 2.1512923571 0 -2.4119562207 1.2498679397 1.2450713265 0 -4.3384707543 -0.1457870371 0.4034808188 0 -5.0869180176 -1.2915171846 -0.7077459245 0 -4.0046029026 1.4814173504 -1.4942756924 0 -4.7364021239 0.3251936289 -2.6157636929 0 -5.7109481227 1.0519119515 -1.3300675871 0 0.0289012637 -0.0643308062 -2.0660519882 0 3.2195657824 -1.595280848 1.3782761516 0 2.3763335856 -0.4911880724 -2.6898890361 0 -2.0471364801 2.7401313876 -0.996364683 0 1.8441032358 3.9179546652 -0.0659495919 Gaussian 16 28-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RS/water/CONF6/op #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point etaconazole_RS CONF6 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 35 35 16 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 34.9688527 34.9688527 15.9949146 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 3 3 0 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 14.2400000 14.2400000 5.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1096 A 970 A 970 1417 1096 85 85 2041.6764659277 36 36 36 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 -0.0453512508 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.382135 0.000000 4.594701 6.677180 0.000000 3.072822 6.810976 2.275244 0.000000 4.241841 6.571669 2.936330 3.676052 0.000000 4.136722 5.921395 4.022505 4.519086 1.363821 0.000000 6.140463 6.927318 4.192853 5.630788 2.193272 2.261279 0.000000 3.201624 6.098007 1.423245 1.416249 2.474566 3.337728 4.278399 0.000000 5.210860 7.605060 1.455144 2.311274 4.253529 5.392707 5.577208 2.349577 0.000000 4.269949 7.248760 2.309126 1.441795 4.669942 5.622192 6.355375 2.286300 1.523057 0.000000 3.432851 6.822857 2.408425 2.380167 1.453457 2.460690 3.602417 1.542187 3.420039 3.531503 0.000000 2.779391 4.562339 2.415550 2.458450 2.940969 3.219511 4.381791 1.536948 3.421292 3.161895 2.560514 0.000000 6.123788 9.014182 2.454193 3.115360 4.664496 5.965028 5.949278 3.290227 1.524107 2.558772 3.807531 4.647966 0.000000 7.177885 9.565024 2.965734 4.349209 4.792268 6.128879 5.547389 4.097486 2.545073 3.914495 4.354841 5.366885 1.528274 0.000000 1.766534 4.011452 3.740965 3.056296 3.694317 3.556061 5.217838 2.589882 4.595639 3.962489 3.263985 1.400815 5.783822 6.641476 0.000000 4.046971 4.015251 2.710428 3.599464 3.444250 3.621810 4.182761 2.533559 3.791416 3.905733 3.530146 1.398170 5.114251 5.553311 2.387216 0.000000 2.681525 2.719695 4.848438 4.390249 4.679174 4.229567 5.812150 3.872048 5.732834 5.129220 4.530852 2.443493 7.023692 7.807672 1.392282 2.776478 0.000000 4.543602 2.729237 4.094259 4.791381 4.475675 4.278598 4.881943 3.833725 5.103356 5.088504 4.725598 2.442795 6.476014 6.891189 2.779770 1.390462 2.422114 0.000000 5.500945 7.114206 3.091076 4.512016 1.344492 2.211125 1.326795 3.235356 4.410811 5.213901 2.516675 3.728367 4.678092 4.378039 4.720562 3.796479 5.588529 4.815221 0.000000 3.983355 1.761877 4.966799 5.088290 4.989571 4.535874 5.646890 4.336209 5.922616 5.584875 5.115586 2.800487 7.298717 7.893805 2.391087 2.387688 1.388609 1.387878 5.609126 0.000000 5.370935 6.170904 4.584178 5.558706 2.095546 1.320430 1.363057 4.247398 6.019958 6.496972 3.490377 4.052899 6.556289 6.432927 4.545898 4.026842 5.001856 4.519759 2.100621 4.974777 0.000000 5.956685 7.633454 2.055488 3.227511 4.982786 6.059897 6.004981 3.152818 1.092121 2.180839 4.341430 3.892736 2.167308 2.805855 5.113699 3.911499 6.081703 5.100392 4.957235 6.055277 6.539814 0.000000 4.801104 8.192198 3.250474 2.055772 5.483818 6.478566 7.258323 3.200634 2.203148 1.088486 4.220384 4.164173 2.690621 4.193847 4.809700 4.984538 5.993679 6.140658 6.054003 6.555753 7.411619 2.810458 0.000000 4.274127 6.599744 2.781300 2.087344 5.176909 5.961956 6.740520 2.722912 2.180875 1.094136 4.171849 3.055886 3.474200 4.709457 3.734736 3.611929 4.691146 4.598248 5.726217 5.041966 6.799657 2.392608 1.791283 0.000000 2.760157 6.822977 3.353192 2.624660 2.068219 2.565212 4.239363 2.181279 4.231775 3.997769 1.086552 2.874088 4.623941 5.322229 3.091888 4.050992 4.346453 5.080113 3.339501 5.180879 3.807341 5.192225 4.568271 4.581384 0.000000 4.267939 7.865364 2.567212 2.615767 2.082499 3.283873 3.997908 2.140841 3.272731 3.576417 1.088631 3.475012 3.209188 3.690480 4.263823 4.371673 5.572067 5.653058 2.755516 6.139836 4.156055 4.271163 4.071885 4.430748 1.776202 0.000000 5.683566 9.162675 2.728818 2.816883 4.322698 5.619244 5.858174 3.135716 2.143722 2.719474 3.298921 4.636988 1.095067 2.167971 5.624917 5.351538 6.954168 6.731565 4.535821 7.409296 6.342199 3.059040 2.725534 3.781454 3.973479 2.523408 0.000000 6.751432 9.707536 3.375499 3.681703 5.727323 7.009106 7.037471 4.146095 2.124175 2.820633 4.778565 5.437818 1.095518 2.164983 6.501280 5.909159 7.724051 7.227191 5.772261 8.020034 7.635854 2.474331 2.581091 3.653967 5.502544 4.174632 1.762866 0.000000 6.876845 9.089925 2.671919 4.336371 3.948606 5.266561 4.505899 3.763833 2.826295 4.203043 3.781149 4.967364 2.175704 1.093155 6.259773 5.094246 7.389619 6.415203 3.371989 7.434510 5.456464 3.190534 4.678470 4.972050 4.807457 3.177131 2.522051 3.078831 0.000000 7.775019 9.621886 3.317948 4.935367 5.446497 6.724292 5.954013 4.630664 2.799836 4.259570 5.120264 5.709618 2.175755 1.094826 7.046150 5.661176 8.104760 6.916296 4.906910 8.027377 6.911924 2.617051 4.589679 4.862484 6.129665 4.600448 3.081560 2.525301 1.769214 0.000000 7.938586 10.609577 3.971136 5.105617 5.475374 6.832027 6.198891 4.974780 3.491785 4.722698 5.021940 6.331129 2.172967 1.093241 7.556804 6.597838 8.772070 7.947431 5.036932 8.921969 7.126392 3.797831 4.812560 5.598501 5.919667 4.189734 2.514631 2.503669 1.767216 1.769428 0.000000 4.913522 4.864537 2.290452 3.834921 3.480173 3.924053 3.909144 2.696352 3.374942 3.895625 3.673936 2.137786 4.620889 4.829072 3.367488 1.080608 3.857064 2.135529 3.465875 3.365635 4.112202 3.327647 4.977240 3.712566 4.429542 4.318384 5.017885 5.433469 4.357226 4.812695 5.893517 0.000000 2.785946 2.862275 5.827133 5.087511 5.471748 4.887540 6.653311 4.741533 6.649935 5.896598 5.273248 3.419930 7.905791 8.765371 2.153014 3.857791 1.081321 3.402942 6.474702 2.154140 5.708768 7.042552 6.662606 5.446354 4.898040 6.310836 7.757266 8.569798 8.360995 9.107030 9.700352 4.938375 0.000000 5.625286 2.878620 4.689511 5.694534 5.160650 4.962332 5.158109 4.686496 5.667905 5.834622 5.568531 3.419688 7.027748 7.275337 3.861771 2.153148 3.403615 1.082027 5.257447 2.153917 4.943387 5.489382 6.897033 5.305042 6.022188 6.437617 7.401137 7.763346 6.785058 7.159817 8.344723 2.466134 4.298840 0.000000 6.078391 7.836333 2.840803 4.526778 2.130210 3.237350 2.153633 3.383269 3.953671 4.997982 2.839971 4.167938 3.979322 3.436548 5.322801 4.203611 6.286742 5.352674 1.077913 6.278875 3.157713 4.447931 5.762309 5.606747 3.816230 2.716250 3.941866 5.057446 2.379906 3.960622 4.047834 3.649544 7.223079 5.733807 0.000000 5.913721 6.076921 5.574455 6.484679 3.136014 2.099278 2.154234 5.186998 7.022294 7.444258 4.478040 4.776227 7.618873 7.482231 5.071170 4.636237 5.270714 4.838410 3.142132 5.148272 1.078799 7.495782 8.380111 7.665974 4.660050 5.191484 7.413406 8.694225 6.494936 7.919125 8.178692 4.811857 5.862888 5.158378 4.170694 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3625537 0.1933156 0.1688275 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= 970 RedAO= T EigKep= 1.02D-06 NBF= 970 NBsUse= 967 1.00D-06 EigRej= 5.37D-07 NBFU= 967 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= 1087 1087 1087 1087 1087 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.94079906641 -1778.00455385243 -0.063754786020 -1778.00448786155 0.000065990887 -1778.00500585936 -0.000517997812 -1778.00504111602 -0.000035256663 -1778.00504519257 -0.000004076548 -1778.00504571342 -0.000000520849 -1778.00504575356 -0.000000040142 -1778.00504575895 -0.000000005394 -1778.00504575910 -0.000000000150 -1778.00504575904 0.000000000068 -1778.00504575919 -0.000000000156 -1778.00504576 12 1.771916042859e+03 -8.268892659508e+03 2.677333831057e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244294130 LenY= 4243091818 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. PT34675.900S Sat Aug 28 01:35:01 2021 GINC-BELVIS10 PAULAPLA 28-Aug-2021 0 Single Point etaconazole_RS CONF6 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1778.0050458 RMSD=6.580e-09 Dipole=-2.4443574,-1.4567494,-0.6444825 Quadrupole=9.7137354,-7.8612111,-1.8525243,3.2970018,1.4871637,5.9057769 PG=C01 [X(C14H15Cl2N3O2)] 0 0.7693636484 -1.2235634508 2.6510018026 0 4.6116072586 -1.3896823709 -1.1142264267 0 -1.9352303 -0.0964053796 -0.8882023959 0 -1.8480719899 -1.296384375 1.04290851 0 -0.6775337833 2.1495565389 0.5245574319 0 0.6001364338 2.4972490331 0.8511715058 0 -0.1088899544 3.6773898172 -0.9426881545 0 -1.2058520854 -0.2595373222 0.3230043472 0 -2.9863559885 -1.1001793347 -0.9590408557 0 -2.5035890934 -2.1234484127 0.0605469978 0 -1.3495987359 1.0280781409 1.1595000125 0 0.2592507378 -0.587264127 -0.0060499521 0 -4.3447180498 -0.4888889877 -0.6364292534 0 -4.7202070505 0.6588114694 -1.573132039 0 1.1931252962 -1.0076370972 0.9496951104 0 0.7240151238 -0.4049301271 -1.3120473187 0 2.5218045382 -1.2635734355 0.6217345901 0 2.0463627771 -0.6421605646 -1.6705216878 0 -1.0716785766 2.8524531236 -0.5516602609 0 2.9301864619 -1.0753532047 -0.6920505387 0 0.8892402606 3.4161089979 -0.0519622439 0 -2.9722946909 -1.4988653995 -1.9756923652 0 -3.3058324523 -2.6632413682 0.5603779967 0 -1.7874705682 -2.8261325507 -0.3759657129 0 -0.9257112459 0.8966907067 2.1512923571 0 -2.4119562207 1.2498679397 1.2450713265 0 -4.3384707543 -0.1457870371 0.4034808188 0 -5.0869180176 -1.2915171846 -0.7077459245 0 -4.0046029026 1.4814173504 -1.4942756924 0 -4.7364021239 0.3251936289 -2.6157636929 0 -5.7109481227 1.0519119515 -1.3300675871 0 0.0289012637 -0.0643308062 -2.0660519882 0 3.2195657824 -1.595280848 1.3782761516 0 2.3763335856 -0.4911880724 -2.6898890361 0 -2.0471364801 2.7401313876 -0.996364683 0 1.8441032358 3.9179546652 -0.0659495919