Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization etaconazole_RR CONF99 water EM64L-G16RevC.01 20-Jul-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-2556754/Gau-90294.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2556754/" chk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RR/water/CONF99/opt- #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_RR CONF99 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 1.7272 1.3995 1.4275 1.3982 1.4167 1.3365 1.438 1.3343 1.3068 1.31 1.3469 1.5362 1.5259 1.5172 1.5168 1.0974 1.0948 1.089 1.0887 1.0881 1.3942 1.3921 1.5215 1.0926 1.093 1.0901 1.0899 1.09 1.3873 1.3842 1.0799 1.3832 1.0809 1.3831 1.0808 1.0779 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 36 109.9476 107.942 122.069 109.643 127.6966 102.3112 101.9273 106.9012 109.6101 109.6854 108.7713 112.3536 109.4629 101.965 111.0164 108.9616 116.6696 109.7151 108.2334 102.7632 110.8522 108.8162 112.8141 112.9137 108.5408 111.0106 108.7066 108.6111 110.7416 110.1372 107.5367 123.1448 119.7081 117.0991 116.1437 108.1161 106.8901 109.6598 109.8579 105.6318 112.4786 112.1572 109.9457 107.7517 106.9463 107.2911 122.0587 116.0864 121.8511 122.2766 119.5744 118.1489 119.0253 120.2523 120.7221 118.8029 120.1137 121.0835 110.5894 123.1271 126.2619 119.1709 119.8934 120.9347 115.5171 121.4143 123.0646 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -1.1512 116.5772 -123.2153 19.6563 144.6108 -96.2838 -19.8058 -138.0833 100.5664 31.3179 -89.4601 151.2473 -172.7149 -0.9025 89.8979 -148.0569 -31.3322 -80.3428 41.7025 158.4272 1.1911 179.5959 172.418 -9.1772 0.3598 -178.9276 -0.8884 -179.2316 0.3201 179.5944 -57.2138 -178.0659 63.1153 59.3407 -61.5114 179.6698 -177.5568 61.5911 -57.2277 165.5788 -17.0156 46.8297 -135.7648 -74.1241 103.2814 -30.402 89.02 -147.4531 -151.5124 -32.0903 91.4366 84.9877 -155.5902 -32.0634 -61.3972 62.3073 175.6124 54.8025 178.507 -68.1879 179.0612 -57.2343 56.0708 -0.6451 178.6163 -178.1138 1.1476 -178.5909 1.3049 -1.031 178.8648 -64.6632 56.9896 176.2765 172.4363 -65.9109 53.3761 56.762 178.4149 -62.2982 178.7986 -1.0157 -0.5045 179.6812 0.2689 -179.774 -179.6283 0.3288 -179.9504 -0.3106 -0.1371 179.5028 -179.9367 0.4261 0.1067 -179.5306 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2031.6811831190 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= 1.89D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 6.47D-07 NBFU= 565 Berny optimization. local minimum Step number 14 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00382 0.00499 0.00533 0.01059 0.01183 0.01461 0.01539 0.01794 0.02214 0.02264 0.02284 0.02288 0.02306 0.02314 0.02332 0.02634 0.02654 0.03396 0.03636 0.04130 0.04373 0.04754 0.04887 0.05302 0.05394 0.05486 0.05566 0.05690 0.05804 0.06407 0.06919 0.08336 0.08914 0.09005 0.09454 0.10184 0.10872 0.11258 0.12446 0.12867 0.15667 0.15772 0.15951 0.15984 0.15995 0.16002 0.16017 0.16035 0.16199 0.16758 0.19859 0.20709 0.21306 0.22404 0.22592 0.23334 0.23526 0.24608 0.24869 0.24996 0.25748 0.27020 0.27937 0.29062 0.29788 0.30309 0.31118 0.32552 0.33530 0.34020 0.34340 0.34528 0.34552 0.34819 0.34910 0.34944 0.34959 0.35099 0.35137 0.35893 0.35964 0.36084 0.36175 0.36400 0.38625 0.38883 0.39724 0.40381 0.40888 0.43487 0.44257 0.46030 0.48002 0.48480 0.49044 0.51140 0.53628 0.56090 0.59545 0.61306 0.70596 -4.39786528e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 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 3.33914 3.32909 2.68212 2.74666 2.68816 2.72075 2.57661 2.74383 2.54076 2.49554 2.50687 2.57635 2.91640 2.90164 2.87139 2.87492 2.07035 2.06584 2.05744 2.05544 2.05609 2.64859 2.64301 2.89188 2.06841 2.07021 2.06493 2.06377 2.06592 2.63230 2.62715 2.04127 2.62341 2.04353 2.62325 2.04468 2.03640 2.03862 1.90645 1.87338 2.13163 1.91023 2.23073 1.79086 1.79091 1.85973 1.90849 1.91496 1.89943 1.95317 1.92654 1.77101 1.92455 1.88440 2.05469 1.90890 1.91039 1.78598 1.91895 1.88433 1.96401 1.97917 1.92469 1.94302 1.89416 1.89195 1.92468 1.90432 1.90510 2.15915 2.08108 2.04275 2.02019 1.87631 1.86448 1.91507 1.92442 1.85559 1.95623 1.94254 1.91894 1.88419 1.87677 1.88238 2.13714 2.01672 2.12932 2.13513 2.07116 2.07688 2.07073 2.10184 2.11062 2.06860 2.10483 2.10975 1.92751 2.14262 2.21294 2.07549 2.08808 2.11962 2.00510 2.12481 2.15322 -0.07403 1.97616 -2.19173 0.42335 2.61410 -1.58268 -0.33698 -2.39315 1.75620 0.59032 -1.50011 2.68262 -3.01043 -0.01342 1.60274 -2.55906 -0.49195 -1.36602 0.75536 2.82246 0.01830 -3.13824 3.00484 -0.15170 0.00460 -3.12615 -0.01432 -3.14023 0.00588 3.13643 -0.97870 -3.08222 1.10867 1.04636 -1.05716 3.13373 -3.08695 1.09271 -0.99959 2.93283 -0.23113 0.87231 -2.29166 -1.24597 1.87326 -0.60486 1.45380 -2.62965 -2.70618 -0.64753 1.55221 1.38294 -2.84159 -0.64186 -1.01992 1.12730 3.11306 0.99936 -3.13661 -1.15085 -3.09049 -0.94328 1.04249 0.00600 -3.14013 -3.11368 0.02338 -3.13877 0.00871 -0.01807 3.12941 -1.10679 1.00533 3.08999 3.04973 -1.12134 0.96332 1.01158 3.12371 -1.07482 3.12519 -0.01594 -0.01216 3.12989 0.00168 -3.13667 3.13737 -0.00098 3.13935 -0.00541 -0.00271 3.13572 -3.13426 0.01052 0.00408 -3.13433 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00001 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 0.00000 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 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 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0.00001 0.00000 0.00000 0.00001 0.00004 -0.00002 0.00001 0.00001 -0.00004 0.00001 0.00002 0.00001 -0.00003 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00002 -0.00002 0.00003 -0.00000 0.00002 -0.00002 0.00000 -0.00003 0.00000 -0.00000 -0.00000 -0.00002 0.00003 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00007 -0.00004 -0.00008 0.00002 -0.00001 0.00001 0.00010 0.00005 0.00008 -0.00009 -0.00009 -0.00006 0.00011 0.00005 -0.00006 -0.00006 -0.00009 0.00001 0.00001 -0.00002 -0.00003 -0.00004 -0.00009 -0.00011 -0.00006 -0.00001 -0.00001 0.00001 0.00004 -0.00001 -0.00011 -0.00011 -0.00007 -0.00007 -0.00008 -0.00003 -0.00007 -0.00008 -0.00003 -0.00006 -0.00006 -0.00006 -0.00006 -0.00005 -0.00006 0.00004 0.00005 0.00004 0.00004 0.00004 0.00003 0.00006 0.00006 0.00005 0.00027 0.00028 0.00029 0.00027 0.00028 0.00029 0.00024 0.00026 0.00027 0.00004 0.00002 0.00005 0.00003 -0.00000 0.00000 -0.00001 0.00000 0.00022 0.00021 0.00022 0.00019 0.00018 0.00018 0.00020 0.00018 0.00019 -0.00004 -0.00003 -0.00002 -0.00001 -0.00002 0.00001 -0.00002 -0.00000 -0.00000 -0.00000 -0.00002 -0.00002 0.00002 0.00002 -0.00000 -0.00000 3.33917 3.32912 2.68213 2.74664 2.68814 2.72076 2.57664 2.74382 2.54077 2.49552 2.50687 2.57635 2.91642 2.90166 2.87139 2.87492 2.07036 2.06585 2.05744 2.05545 2.05610 2.64859 2.64302 2.89188 2.06841 2.07021 2.06493 2.06378 2.06592 2.63232 2.62715 2.04128 2.62341 2.04352 2.62326 2.04468 2.03640 2.03862 1.90645 1.87340 2.13162 1.91022 2.23074 1.79086 1.79091 1.85974 1.90853 1.91493 1.89944 1.95318 1.92650 1.77102 1.92457 1.88441 2.05466 1.90890 1.91039 1.78599 1.91895 1.88433 1.96401 1.97919 1.92466 1.94304 1.89416 1.89197 1.92466 1.90432 1.90507 2.15916 2.08108 2.04275 2.02017 1.87634 1.86447 1.91507 1.92441 1.85559 1.95624 1.94254 1.91895 1.88418 1.87677 1.88238 2.13713 2.01672 2.12933 2.13512 2.07117 2.07688 2.07072 2.10184 2.11062 2.06860 2.10483 2.10976 1.92751 2.14263 2.21293 2.07549 2.08807 2.11962 2.00510 2.12481 2.15322 -0.07410 1.97612 -2.19181 0.42337 2.61409 -1.58267 -0.33687 -2.39310 1.75628 0.59023 -1.50020 2.68256 -3.01032 -0.01337 1.60268 -2.55912 -0.49205 -1.36601 0.75537 2.82245 0.01827 -3.13828 3.00474 -0.15181 0.00454 -3.12616 -0.01433 -3.14022 0.00592 3.13642 -0.97880 -3.08233 1.10860 1.04629 -1.05724 3.13370 -3.08703 1.09263 -0.99962 2.93277 -0.23119 0.87224 -2.29172 -1.24602 1.87320 -0.60481 1.45385 -2.62962 -2.70615 -0.64749 1.55223 1.38300 -2.84153 -0.64181 -1.01965 1.12758 3.11335 0.99963 -3.13632 -1.15055 -3.09025 -0.94301 1.04275 0.00604 -3.14011 -3.11363 0.02340 -3.13878 0.00871 -0.01808 3.12941 -1.10657 1.00554 3.09020 3.04991 -1.12116 0.96350 1.01178 3.12389 -1.07464 3.12514 -0.01597 -0.01218 3.12989 0.00167 -3.13666 3.13735 -0.00099 3.13935 -0.00541 -0.00273 3.13570 -3.13425 0.01054 0.00408 -3.13433 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.000894 0.000143 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.286417e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 4 4 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 1.767 1.7617 1.4193 1.4535 1.4225 1.4398 1.3635 1.452 1.3445 1.3206 1.3266 1.3633 1.5433 1.5355 1.5195 1.5213 1.0956 1.0932 1.0888 1.0877 1.088 1.4016 1.3986 1.5303 1.0946 1.0955 1.0927 1.0921 1.0932 1.393 1.3902 1.0802 1.3882 1.0814 1.3882 1.082 1.0776 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 36 109.2318 107.3369 122.1336 109.4482 127.8115 102.6087 102.6115 106.5547 109.3484 109.7188 108.8292 111.9084 110.3826 101.4716 110.2687 107.9681 117.7253 109.372 109.4574 102.329 109.9476 107.9642 112.5297 113.3978 110.2763 111.3266 108.5275 108.401 110.2758 109.1095 109.1541 123.7104 119.2372 117.0408 115.7484 107.5044 106.8266 109.7255 110.261 106.3175 112.084 111.2995 109.9471 107.9561 107.531 107.8526 122.449 115.5496 122.0009 122.3338 118.6687 118.9967 118.6441 120.4265 120.9293 118.5218 120.5981 120.8799 110.4384 122.7632 126.7921 118.9166 119.638 121.4452 114.8838 121.7427 123.3704 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -4.2415 113.2255 -125.5771 24.2563 149.7768 -90.6811 -19.3073 -137.1174 100.6227 33.823 -85.95 153.703 -172.4849 -0.7689 91.8304 -146.6232 -28.1869 -78.2675 43.279 161.7153 1.0484 -179.8077 172.1644 -8.6917 0.2634 -179.1153 -0.8207 -179.9217 0.337 179.7043 -56.0752 -176.5982 63.5221 59.9521 -60.571 179.5494 -176.8693 62.6076 -57.272 168.0388 -13.2428 49.9794 -131.3022 -71.3886 107.3298 -34.6557 83.2965 -150.668 -155.0528 -37.1006 88.9349 79.2366 -162.8112 -36.7756 -58.4369 64.5895 178.3654 57.2591 -179.7144 -65.9386 -177.0722 -54.0457 59.7301 0.3438 -179.9163 -178.4006 1.3393 -179.8384 0.499 -1.0354 179.302 -63.4144 57.6013 177.0431 174.7364 -64.2479 55.194 57.9595 178.9752 -61.5829 179.06 -0.9136 -0.6967 179.3297 0.0965 -179.7179 179.758 -0.0563 179.8713 -0.3101 -0.1553 179.6633 -179.5801 0.6025 0.2337 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0446339186 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 5.324013 0.000000 4.512009 6.629751 0.000000 2.946622 6.735998 2.247509 0.000000 4.490244 8.118557 2.825113 2.828529 0.000000 5.736854 8.841365 3.060092 3.809868 1.336542 0.000000 6.019562 10.174099 4.370837 4.047726 2.173925 2.244661 0.000000 3.153596 6.046564 1.399522 1.398172 2.451889 3.258046 4.259832 0.000000 5.097405 7.613384 1.427531 2.293179 3.360215 3.535722 4.233653 2.315100 0.000000 4.151997 7.308309 2.288616 1.416706 3.673916 4.313987 4.484096 2.276472 1.517201 0.000000 3.432076 6.702183 2.400357 2.386870 1.437978 2.427956 3.566053 1.536205 3.376760 3.503366 0.000000 2.739863 4.521403 2.392896 2.430280 3.779663 4.573113 5.727046 1.525947 3.426353 3.215255 2.500115 0.000000 6.291723 7.958457 2.427247 3.652846 4.766894 4.695367 5.524269 3.573493 1.516778 2.582311 4.732597 4.320887 0.000000 6.280930 7.045247 3.030493 4.130423 5.739390 5.831633 6.804163 3.965741 2.578598 3.129739 5.347697 4.171963 1.521469 0.000000 1.731968 3.975408 3.700594 2.986908 4.550219 5.561161 6.426933 2.568790 4.564846 3.964371 3.221187 1.394188 5.512569 5.248464 0.000000 4.001902 3.977327 2.715291 3.594990 4.659316 5.151777 6.654597 2.524282 3.856781 4.025080 3.435841 1.392110 4.327207 3.881422 2.376968 0.000000 2.652786 2.687979 4.810264 4.324662 5.851875 6.798326 7.790513 3.846597 5.720662 5.158391 4.465262 2.430960 6.466391 5.929170 1.387264 2.761192 0.000000 4.497151 2.697644 4.090896 4.770235 5.936431 6.461444 7.979697 3.816495 5.165838 5.206068 4.623228 2.431503 5.477907 4.746839 2.767394 1.384249 2.406852 0.000000 4.723968 9.009749 3.707738 3.024589 1.334287 2.183032 1.310043 3.244895 3.800674 3.789711 2.488889 4.629541 5.256563 6.335144 5.197772 5.684642 6.559584 6.954774 0.000000 3.949244 1.727193 4.950571 5.048596 6.430972 7.172668 8.466098 4.319404 5.955821 5.669697 5.031580 2.794238 6.436539 5.699115 2.387399 2.381998 1.383171 1.383087 7.316834 0.000000 6.465378 10.008149 3.967313 4.360056 2.058883 1.306834 1.346914 4.178831 4.020776 4.700967 3.443784 5.616969 5.148583 6.463747 6.532767 6.302617 7.838695 7.643361 2.063913 8.313110 0.000000 5.643925 8.565501 2.064004 2.751095 3.012527 2.961404 3.399457 2.867287 1.097373 2.151613 3.494766 4.216986 2.132236 3.493145 5.325394 4.736371 6.566775 6.091889 3.262468 6.877344 3.158183 0.000000 4.213042 6.795783 2.815599 2.076034 4.631887 5.287689 5.574001 2.791997 2.188305 1.094826 4.218211 3.230204 2.723125 2.715728 3.842827 3.875411 4.838211 4.865662 4.825002 5.264873 5.763841 3.054373 0.000000 4.680578 8.279458 3.212902 2.046490 4.027081 4.658415 4.303860 3.173342 2.185026 1.088982 4.156375 4.213526 3.128296 3.854607 4.817263 5.103359 6.037857 6.271335 3.779934 6.659087 4.750034 2.378973 1.772779 0.000000 2.761476 6.597689 3.343215 2.669893 2.063345 3.249982 3.940079 2.174849 4.221515 4.008615 1.088747 2.760220 5.624327 6.139242 2.982860 3.888412 4.194929 4.887453 2.707073 4.999284 4.097923 4.364047 4.647711 4.565722 0.000000 4.076973 6.490327 2.688973 3.327778 2.061697 2.564243 4.213204 2.166786 3.920066 4.317577 1.088147 2.715743 5.088899 5.619532 3.532970 3.264859 4.567217 4.359105 3.311953 4.899498 3.785558 4.069173 4.945538 5.072419 1.755957 0.000000 6.983468 8.369474 2.679113 4.369383 4.890293 4.527204 5.630571 4.024270 2.127220 3.488609 4.959135 4.797210 1.092620 2.151106 6.102064 4.615586 7.029073 5.768464 5.515802 6.871647 5.006609 2.415084 3.752752 4.031172 5.956949 5.125362 0.000000 6.901311 8.870655 3.339746 4.140606 5.326301 5.241536 5.692920 4.361893 2.111547 2.864458 5.483223 5.212873 1.093012 2.153912 6.309299 5.343035 7.302519 6.475245 5.580477 7.360091 5.447097 2.388645 3.005999 3.037298 6.326379 5.956300 1.741289 0.000000 5.950573 6.904656 3.496594 3.984675 6.061554 6.358145 7.075562 4.115647 2.913606 2.908495 5.605183 4.210323 2.184388 1.090132 5.057994 4.118817 5.698415 4.874953 6.509990 5.604131 6.933309 3.879048 2.170064 3.538590 6.252671 6.023541 3.073308 2.504065 0.000000 5.898163 6.124136 2.755701 4.098498 5.577768 5.702140 6.950821 3.616280 2.853010 3.432237 4.964516 3.522401 2.180236 1.089860 4.640186 2.959752 5.192125 3.747377 6.358235 4.802964 6.527017 3.844599 3.029482 4.351975 5.741799 5.076435 2.553470 3.075329 1.760870 0.000000 7.345355 7.664766 3.985701 5.208352 6.687292 6.642752 7.656131 5.016950 3.500037 4.147230 6.352378 5.176588 2.152793 1.090028 6.252958 4.715134 6.829005 5.438257 7.292280 6.456808 7.232147 4.278429 3.712892 4.764204 7.183772 6.548780 2.441800 2.501151 1.751929 1.755606 0.000000 4.877700 4.817146 2.337604 3.871216 4.595834 4.811766 6.502313 2.709117 3.494142 4.058881 3.589695 2.141991 3.740899 3.385582 3.362744 1.079905 3.840894 2.119618 5.701196 3.352240 5.966189 4.323376 4.007799 5.135151 4.291596 3.299316 3.819862 4.817048 3.895495 2.418598 4.114815 0.000000 2.764350 2.836931 5.782479 5.008134 6.575346 7.615819 8.436582 4.713214 6.621231 5.900041 5.217497 3.406091 7.416021 6.869200 2.145622 3.842052 1.080881 3.388008 7.161950 2.146864 8.603222 7.438646 5.552990 6.682086 4.760413 5.380953 8.034409 8.195698 6.535506 6.184721 7.769562 4.921755 0.000000 5.577802 2.859641 4.689376 5.679413 6.704682 7.069600 8.741081 4.665565 5.747091 5.970015 5.453325 3.404181 5.823711 4.966590 3.848105 2.141361 3.390315 1.080778 7.793413 2.150467 8.279408 6.675383 5.591931 7.050461 5.816175 5.060731 5.980140 6.841490 5.212591 3.901357 5.471934 2.436021 4.287025 0.000000 4.156149 8.895194 4.195001 2.896978 2.124692 3.209605 2.132763 3.436854 4.231937 3.817213 2.817187 4.668113 5.728518 6.673421 4.962509 5.887210 6.314910 7.072199 1.077941 7.240254 3.120544 3.856440 4.763779 3.697973 2.659867 3.781730 6.155670 6.005346 6.678181 6.708475 7.683277 6.083938 6.781758 7.998969 0.000000 7.529484 10.880057 4.688003 5.323407 3.097699 2.083403 2.136066 5.106490 4.644006 5.495980 4.430707 6.530150 5.553516 6.948672 7.523243 7.089996 8.807165 8.433065 3.105505 9.197251 1.078598 3.689312 6.544221 5.496529 5.134686 4.639299 5.242884 5.766002 7.509817 7.068304 7.601221 6.631074 9.607976 8.985312 4.132911 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4496991 0.1664340 0.1432933 0 0 0 0 0 0 0 0 0 0 0 0 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 5.380866 0.000000 4.595815 6.676933 0.000000 3.051954 6.781043 2.277840 0.000000 4.530478 8.225028 2.839126 2.867354 0.000000 5.802468 8.958095 3.109953 3.895870 1.363485 0.000000 6.116897 10.290709 4.376680 4.094078 2.193901 2.262254 0.000000 3.208984 6.097653 1.419318 1.422514 2.473841 3.317402 4.294440 0.000000 5.218576 7.695221 1.453468 2.305634 3.326059 3.548022 4.157523 2.342232 0.000000 4.308286 7.335747 2.302136 1.439757 3.706458 4.393176 4.508675 2.305874 1.519474 0.000000 3.435830 6.801513 2.418189 2.412964 1.451975 2.464419 3.600700 1.543293 3.374152 3.533456 0.000000 2.782859 4.563007 2.417191 2.451785 3.818485 4.637545 5.779119 1.535484 3.481185 3.243177 2.527873 0.000000 6.480758 8.113172 2.441122 3.694776 4.706849 4.643280 5.380350 3.623596 1.521340 2.602725 4.735510 4.428774 0.000000 6.549824 7.215311 3.004285 4.212475 5.707598 5.781946 6.708964 4.027183 2.584398 3.173855 5.372807 4.299969 1.530316 0.000000 1.766996 4.012227 3.740176 3.034995 4.592845 5.623830 6.502205 2.590547 4.643222 4.036075 3.240832 1.401576 5.658918 5.448175 0.000000 4.049946 4.015241 2.715981 3.593972 4.716745 5.231067 6.704050 2.532132 3.885016 3.996935 3.497187 1.398618 4.402215 3.930831 2.388079 0.000000 2.680619 2.719533 4.847496 4.363670 5.912014 6.873532 7.877647 3.872503 5.797604 5.210287 4.508684 2.444167 6.620405 6.134741 1.392955 2.776488 0.000000 4.544798 2.729323 4.097383 4.775293 6.007245 6.548153 8.044830 3.832419 5.201920 5.181158 4.696166 2.443109 5.569861 4.820142 2.780435 1.390226 2.421757 0.000000 4.797448 9.120883 3.702043 3.041789 1.344513 2.210785 1.326581 3.259679 3.717052 3.791157 2.511891 4.667785 5.142212 6.275306 5.257623 5.727815 6.634804 7.016087 0.000000 3.983126 1.761680 4.967644 5.063712 6.496800 7.252203 8.541962 4.336039 6.008580 5.674065 5.090798 2.801374 6.561162 5.845489 2.391970 2.388036 1.388247 1.388164 7.385780 0.000000 6.562471 10.132693 4.006270 4.446448 2.095026 1.320582 1.363344 4.240830 4.001605 4.772427 3.491499 5.687780 5.042986 6.377830 6.614662 6.375686 7.930896 7.726815 2.099593 8.399706 0.000000 5.668838 8.610058 2.072520 2.702051 2.888196 2.917969 3.239714 2.831615 1.095584 2.147901 3.408172 4.214043 2.150626 3.509858 5.330403 4.740344 6.580113 6.104602 3.075369 6.887192 3.085225 0.000000 4.384503 6.762376 2.770236 2.083726 4.640174 5.331216 5.595940 2.775816 2.185592 1.093197 4.214417 3.206573 2.768754 2.784344 3.891232 3.764461 4.858208 4.758923 4.825748 5.210530 5.812788 3.062679 0.000000 4.819806 8.284568 3.245116 2.055531 4.083240 4.773977 4.363027 3.205561 2.192736 1.088750 4.196215 4.232602 3.136155 3.887582 4.871582 5.072609 6.069668 6.235904 3.801534 6.645607 4.865489 2.402616 1.790361 0.000000 2.732318 6.722914 3.358047 2.676763 2.072435 3.278749 3.977323 2.174454 4.209569 4.028875 1.087693 2.790786 5.631667 6.191770 3.005740 3.961491 4.252729 4.981104 2.733324 5.080686 4.142760 4.254789 4.648712 4.584625 0.000000 4.053222 6.593085 2.690394 3.346793 2.071095 2.579031 4.243288 2.159863 3.914539 4.335104 1.088037 2.730258 5.082809 5.615496 3.531044 3.334730 4.597459 4.442576 3.337593 4.959137 3.817598 3.994101 4.917173 5.104260 1.772994 0.000000 7.138169 8.571175 2.696092 4.392916 4.775467 4.402365 5.404462 4.062107 2.124674 3.499632 4.931439 4.912394 1.094557 2.161159 6.242275 4.737293 7.193700 5.915899 5.338945 7.033059 4.809805 2.408108 3.789566 4.029513 5.932523 5.096489 0.000000 7.077210 8.998273 3.361810 4.163185 5.268905 5.208651 5.542029 4.402682 2.116486 2.870103 5.481764 5.300661 1.095506 2.168666 6.436223 5.396271 7.433573 6.542264 5.454843 7.458921 5.354536 2.435086 3.054466 3.027893 6.319081 5.951402 1.752707 0.000000 6.222053 6.986534 3.441179 4.051716 6.044571 6.334575 7.023615 4.147917 2.903730 2.937276 5.621340 4.283021 2.189352 1.092712 5.223432 4.074254 5.853809 4.844936 6.477826 5.669176 6.890390 3.894768 2.228867 3.566622 6.297892 6.004268 3.082734 2.522318 0.000000 6.185889 6.348306 2.701402 4.195001 5.536055 5.621825 6.853047 3.679675 2.848891 3.484147 4.987091 3.678702 2.179151 1.092101 4.873587 3.041110 5.443743 3.866653 6.303273 5.002339 6.419039 3.828682 3.093889 4.393466 5.807080 5.060650 2.541567 3.082536 1.767060 0.000000 7.626796 7.882680 3.974383 5.289186 6.645025 6.574415 7.528064 5.085765 3.510178 4.187054 6.379851 5.322459 2.162989 1.093236 6.472002 4.798870 7.066175 5.553749 7.212425 6.644515 7.113447 4.303711 3.783895 4.788182 7.238908 6.551357 2.464566 2.513473 1.763196 1.766322 0.000000 4.917612 4.863449 2.301210 3.839185 4.638662 4.882642 6.520840 2.695495 3.477162 3.979397 3.644014 2.138348 3.750004 3.316962 3.368363 1.080195 3.856673 2.134360 5.715932 3.365165 6.018142 4.310427 3.834144 5.062314 4.354820 3.378415 3.902941 4.811950 3.729541 2.343007 4.091478 0.000000 2.782599 2.862613 5.824802 5.056440 6.635427 7.688801 8.534225 4.742133 6.705925 5.969980 5.255703 3.420388 7.583191 7.102157 2.153004 3.857868 1.081387 3.402887 7.246088 2.154028 8.699570 7.452846 5.605900 6.730664 4.811942 5.402195 8.204664 8.341759 6.731545 6.461067 8.036096 4.938056 0.000000 5.626527 2.878453 4.693565 5.679631 6.786298 7.167720 8.807605 4.684985 5.775378 5.926239 5.540108 3.419946 5.898374 4.989405 3.862421 2.152855 3.403138 1.081998 7.858629 2.153945 8.368053 6.697434 5.454173 6.996641 5.924453 5.167458 6.131803 6.891679 5.115856 3.961639 5.542285 2.464649 4.298711 0.000000 4.233351 9.001416 4.164808 2.867802 2.130053 3.236757 2.152536 3.426372 4.116538 3.773825 2.832336 4.689589 5.599884 6.615297 5.017738 5.911020 6.388063 7.119049 1.077614 7.301914 3.156325 3.636416 4.736592 3.656304 2.689125 3.808249 5.974387 5.851917 6.644148 6.670200 7.606841 6.073503 6.870842 8.046632 0.000000 7.628174 11.001828 4.737624 5.417869 3.135434 2.099222 2.154176 5.174959 4.643689 5.579251 4.480306 6.604396 5.447892 6.846297 7.605775 7.166229 8.898265 8.517038 3.141085 9.282748 1.078789 3.668530 6.602762 5.630438 5.179392 4.672900 5.038884 5.680804 7.456436 6.935304 7.458167 6.690127 9.702086 9.075273 4.169235 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4446600 0.1633470 0.1392193 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= 580 580 580 580 580 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 2011.2108052899 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 -0.0442838261 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 2010.5132902664 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 -0.0444047396 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 2012.3822312537 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 -0.0446898176 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 2012.1162606182 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 -0.0446604988 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 2012.2936876823 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 -0.0445904378 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 2012.6219961052 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 -0.0446127833 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 2012.4969547790 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 -0.0446035343 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 2012.4263334080 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 -0.0445986268 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 2012.4443921520 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 -0.0446003326 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 2012.4521387234 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 -0.0446003347 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 2012.4651495217 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 -0.0446001766 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 2012.4790542219 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 -0.0446004980 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 2012.4841355253 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 -0.0446008496 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= 2.21D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.15D-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= 580 580 580 580 580 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.44379707307 -1777.64361709264 -0.199820019567 -1777.90625688650 -0.262639793862 -1777.92136616439 -0.015109277885 -1777.93148102739 -0.010114863005 -1777.93184457098 -0.000363543587 -1777.93188559179 -0.000041020814 -1777.93188819483 -0.000002603036 -1777.93188847270 -0.000000277875 -1777.93188850056 -0.000000027857 -1777.93188850351 -0.000000002948 -1777.93188850386 -0.000000000356 -1777.93188850404 -0.000000000180 -1777.93188850385 0.000000000192 -1777.93188850387 -0.000000000015 -1777.93188850 15 1.772922753753e+03 -8.248728939673e+03 2.666232194802e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605319122 LenY= 6604971612 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 8.56093233e-01 1.00539623e+00 4.95776081e-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 0.006387597 -0.009588367 0.011336413 0.008148563 0.013401082 -0.000085000 -0.003434114 0.004329508 -0.014533989 0.004121609 -0.008354107 0.012190437 0.008983420 0.005733358 0.006450165 -0.003141934 0.005664002 -0.017614910 -0.007303888 -0.012636889 0.005076021 0.012846178 0.003418362 -0.005406525 -0.011464336 -0.004224071 0.003836889 -0.011648577 0.002835333 0.007048182 0.008944205 0.001709160 -0.001447283 -0.000428962 0.000699058 -0.000672963 -0.003087136 -0.000201736 -0.001158895 0.000164257 0.004409816 0.000276723 -0.001307063 0.004600811 -0.004416073 -0.003440582 0.000320820 -0.004205780 0.003761953 0.001437379 0.003366698 -0.002048863 0.002534448 -0.003835021 0.008451655 0.001130952 0.014256421 -0.004123253 -0.006919325 0.000267745 -0.011785662 -0.010043673 -0.009514968 0.002542115 -0.000604045 -0.000201503 0.001695991 0.000271991 -0.001475552 0.000653828 -0.001338532 -0.000056021 -0.001191013 0.000356153 0.001498495 -0.001840272 0.001377829 -0.000464729 0.000819979 -0.000731601 -0.001678445 -0.001192792 -0.000796436 0.001428927 0.000509185 -0.000194479 0.001736767 0.001982300 -0.000488401 -0.001062854 -0.002073385 0.001026381 -0.000943083 -0.000980699 -0.001503938 0.000471353 0.000371501 0.000060690 0.000490659 0.000253194 0.001092562 -0.000450945 0.000306448 0.001376464 -0.000210818 -0.000451446 -0.000160562 -0.000296538 0.017614910 0.005494782 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1777.93673908219 -1777.93673961264 -0.000000530451 -1777.93673961672 -0.000000004080 -1777.93673961778 -0.000000001056 -1777.93673961804 -0.000000000263 -1777.93673961822 -0.000000000178 -1777.93673961821 0.000000000012 -1777.93673962 7 1.772220366858e+03 -8.209869814552e+03 2.647266970494e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605319122 LenY= 6604971612 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) PT131906.600S Tue Jul 20 04:08:04 2021 7.62888311e-01 1.09292979e+00 5.36589895e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1777.9367396 3.523E-9 5.584E-6 11.0746475,-13.2826619,2.2080144,-8.3794491,-1.8646613,-3.5149071 C01 [X(C14H15Cl2N3O2)] -0.615947 1.2470689 0.3603488 0.000005511 -0.000005216 -0.000001219 -0.000001383 0.000005543 -0.000002668 -0.000006272 0.000009425 0.000011661 0.000007484 0.000005206 -0.000004993 0.000015707 0.000017094 0.000002295 0.000000411 -0.000005033 -0.000014096 -0.000000205 -0.000008837 0.000004035 -0.000011564 -0.000014277 0.000001500 0.000009819 0.000001216 -0.000008163 -0.000004699 -0.000010113 -0.000000368 -0.000010177 -0.000003572 -0.000002892 0.000009527 0.000006070 -0.000003080 -0.000001337 -0.000003540 0.000003503 -0.000001908 -0.000001869 0.000004567 -0.000001479 -0.000000949 -0.000004725 -0.000005659 -0.000001007 -0.000001280 0.000000080 0.000004956 -0.000004132 -0.000005846 -0.000001172 -0.000004016 0.000005362 -0.000005961 0.000006403 0.000003789 0.000004374 0.000000543 -0.000008309 0.000006597 -0.000008276 0.000000559 -0.000003450 0.000002053 0.000001340 0.000000602 0.000005952 0.000006204 -0.000000226 0.000005462 0.000003951 0.000001860 -0.000006136 0.000002436 0.000003638 -0.000004791 -0.000002681 -0.000001912 0.000005563 -0.000002257 -0.000002306 0.000007856 0.000001191 -0.000001323 0.000007865 -0.000000008 -0.000000191 0.000003845 -0.000004028 0.000000379 0.000007475 -0.000005115 0.000002634 -0.000000512 0.000001712 0.000000324 -0.000003601 -0.000005790 0.000002275 -0.000001319 0.000004624 -0.000001319 -0.000003630 -0.000000990 0.000000081 -0.000000683 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-COPERNICIO PAULAPLA Optimization etaconazole_RR CONF99 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_RR CONF99 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_RR/water/CONF99/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 1.767 1.7617 1.4193 1.4535 1.4225 1.4398 1.3635 1.452 1.3445 1.3206 1.3266 1.3633 1.5433 1.5355 1.5195 1.5213 1.0956 1.0932 1.0888 1.0877 1.088 1.4016 1.3986 1.5303 1.0946 1.0955 1.0927 1.0921 1.0932 1.393 1.3902 1.0802 1.3882 1.0814 1.3882 1.082 1.0776 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 36 109.2318 107.3369 122.1336 109.4482 127.8115 102.6087 102.6115 106.5547 109.3484 109.7188 108.8292 111.9084 110.3826 101.4716 110.2687 107.9681 117.7253 109.372 109.4574 102.329 109.9476 107.9642 112.5297 113.3978 110.2763 111.3266 108.5275 108.401 110.2758 109.1095 109.1541 123.7104 119.2372 117.0408 115.7484 107.5044 106.8266 109.7255 110.261 106.3175 112.084 111.2995 109.9471 107.9561 107.531 107.8526 122.449 115.5496 122.0009 122.3338 118.6687 118.9967 118.6441 120.4265 120.9293 118.5218 120.5981 120.8799 110.4384 122.7632 126.7921 118.9166 119.638 121.4452 114.8838 121.7427 123.3704 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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62.6076 -57.272 168.0388 -13.2428 49.9794 -131.3022 -71.3886 107.3298 -34.6557 83.2965 -150.668 -155.0528 -37.1006 88.9349 79.2366 -162.8112 -36.7756 -58.4369 64.5895 178.3654 57.2591 -179.7144 -65.9386 -177.0722 -54.0457 59.7301 0.3438 -179.9163 -178.4006 1.3393 -179.8384 0.499 -1.0354 179.302 -63.4144 57.6013 177.0431 174.7364 -64.2479 55.194 57.9595 178.9752 -61.5829 179.06 -0.9136 -0.6967 179.3297 0.0965 -179.7179 179.758 -0.0563 179.8713 -0.3101 -0.1553 179.6633 -179.5801 0.6025 0.2337 -179.5836 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00062 0.00321 0.00380 0.00444 0.00594 0.00630 0.00919 0.01091 0.01350 0.01705 0.01787 0.02105 0.02397 0.02468 0.02523 0.02731 0.03009 0.03553 0.03670 0.03675 0.03794 0.04001 0.04228 0.04352 0.04509 0.04667 0.04980 0.05135 0.05264 0.05813 0.06050 0.07139 0.07289 0.07866 0.08332 0.09021 0.09338 0.10017 0.10248 0.10500 0.11123 0.11210 0.11747 0.11858 0.11964 0.11994 0.12283 0.14542 0.14928 0.15369 0.15465 0.15864 0.15925 0.17568 0.18267 0.19272 0.20027 0.20158 0.21340 0.22144 0.22487 0.23324 0.23496 0.24316 0.25169 0.25326 0.25615 0.26489 0.28111 0.28529 0.29696 0.30078 0.31112 0.32377 0.32642 0.33168 0.33273 0.33524 0.33604 0.34094 0.34410 0.34730 0.34928 0.35167 0.35300 0.36259 0.36423 0.36445 0.36854 0.37142 0.37507 0.38267 0.38884 0.39810 0.41835 0.42604 0.45527 0.46440 0.48724 0.50321 0.54954 0.55363 Angle between quadratic step and forces= 78.35 degrees. 1 2 0.00027448 0.00000007 0.00000006 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 3.33914 3.32909 2.68212 2.74666 2.68816 2.72075 2.57661 2.74383 2.54076 2.49554 2.50687 2.57635 2.91640 2.90164 2.87139 2.87492 2.07035 2.06584 2.05744 2.05544 2.05609 2.64859 2.64301 2.89188 2.06841 2.07021 2.06493 2.06377 2.06592 2.63230 2.62715 2.04127 2.62341 2.04353 2.62325 2.04468 2.03640 2.03862 1.90645 1.87338 2.13163 1.91023 2.23073 1.79086 1.79091 1.85973 1.90849 1.91496 1.89943 1.95317 1.92654 1.77101 1.92455 1.88440 2.05469 1.90890 1.91039 1.78598 1.91895 1.88433 1.96401 1.97917 1.92469 1.94302 1.89416 1.89195 1.92468 1.90432 1.90510 2.15915 2.08108 2.04275 2.02019 1.87631 1.86448 1.91507 1.92442 1.85559 1.95623 1.94254 1.91894 1.88419 1.87677 1.88238 2.13714 2.01672 2.12932 2.13513 2.07116 2.07688 2.07073 2.10184 2.11062 2.06860 2.10483 2.10975 1.92751 2.14262 2.21294 2.07549 2.08808 2.11962 2.00510 2.12481 2.15322 -0.07403 1.97616 -2.19173 0.42335 2.61410 -1.58268 -0.33698 -2.39315 1.75620 0.59032 -1.50011 2.68262 -3.01043 -0.01342 1.60274 -2.55906 -0.49195 -1.36602 0.75536 2.82246 0.01830 -3.13824 3.00484 -0.15170 0.00460 -3.12615 -0.01432 -3.14023 0.00588 3.13643 -0.97870 -3.08222 1.10867 1.04636 -1.05716 3.13373 -3.08695 1.09271 -0.99959 2.93283 -0.23113 0.87231 -2.29166 -1.24597 1.87326 -0.60486 1.45380 -2.62965 -2.70618 -0.64753 1.55221 1.38294 -2.84159 -0.64186 -1.01992 1.12730 3.11306 0.99936 -3.13661 -1.15085 -3.09049 -0.94328 1.04249 0.00600 -3.14013 -3.11368 0.02338 -3.13877 0.00871 -0.01807 3.12941 -1.10679 1.00533 3.08999 3.04973 -1.12134 0.96332 1.01158 3.12371 -1.07482 3.12519 -0.01594 -0.01216 3.12989 0.00168 -3.13667 3.13737 -0.00098 3.13935 -0.00541 -0.00271 3.13572 -3.13426 0.01052 0.00408 -3.13433 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00001 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 0.00000 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 0.00001 -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 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00002 -0.00006 -0.00002 0.00002 0.00004 -0.00003 0.00003 -0.00000 0.00001 0.00003 0.00002 0.00004 0.00002 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00002 0.00007 -0.00002 -0.00001 0.00002 0.00001 0.00000 0.00002 0.00007 -0.00005 0.00002 0.00002 -0.00008 0.00001 0.00001 0.00005 -0.00007 0.00000 0.00001 0.00003 -0.00000 -0.00001 0.00001 0.00003 -0.00004 0.00004 0.00000 0.00002 -0.00002 -0.00000 -0.00005 0.00001 -0.00002 0.00001 -0.00004 0.00004 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00034 -0.00027 -0.00035 0.00014 0.00007 0.00011 0.00041 0.00031 0.00037 -0.00033 -0.00035 -0.00029 0.00016 0.00004 -0.00008 -0.00008 -0.00012 0.00006 0.00006 0.00002 -0.00003 -0.00003 -0.00015 -0.00016 -0.00005 -0.00000 -0.00000 -0.00000 0.00003 -0.00001 -0.00008 -0.00010 -0.00003 -0.00002 -0.00003 0.00004 -0.00003 -0.00005 0.00003 -0.00005 -0.00004 -0.00005 -0.00004 -0.00004 -0.00003 0.00012 0.00014 0.00011 0.00014 0.00015 0.00013 0.00019 0.00020 0.00017 0.00060 0.00060 0.00063 0.00058 0.00058 0.00061 0.00053 0.00053 0.00056 0.00001 0.00002 0.00001 0.00001 0.00002 0.00003 0.00002 0.00003 0.00042 0.00039 0.00041 0.00040 0.00037 0.00038 0.00039 0.00036 0.00038 -0.00003 -0.00002 -0.00003 -0.00002 -0.00004 -0.00002 -0.00004 -0.00002 -0.00000 0.00001 -0.00001 0.00001 0.00003 0.00002 0.00001 -0.00000 0.00003 0.00001 -0.00002 -0.00006 -0.00002 0.00002 0.00004 -0.00003 0.00003 -0.00000 0.00001 0.00003 0.00002 0.00004 0.00002 0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00002 0.00007 -0.00002 -0.00001 0.00002 0.00001 0.00000 0.00002 0.00007 -0.00005 0.00002 0.00002 -0.00008 0.00001 0.00001 0.00005 -0.00007 0.00000 0.00001 0.00003 -0.00000 -0.00001 0.00001 0.00003 -0.00004 0.00004 0.00000 0.00002 -0.00002 -0.00000 -0.00005 0.00001 -0.00002 0.00001 -0.00004 0.00004 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00034 -0.00027 -0.00035 0.00014 0.00007 0.00011 0.00041 0.00031 0.00037 -0.00033 -0.00035 -0.00029 0.00016 0.00004 -0.00008 -0.00008 -0.00012 0.00006 0.00006 0.00002 -0.00003 -0.00003 -0.00015 -0.00016 -0.00005 -0.00000 -0.00000 -0.00000 0.00003 -0.00001 -0.00008 -0.00010 -0.00003 -0.00002 -0.00003 0.00004 -0.00003 -0.00005 0.00003 -0.00005 -0.00004 -0.00005 -0.00004 -0.00004 -0.00003 0.00012 0.00014 0.00011 0.00014 0.00015 0.00013 0.00019 0.00020 0.00017 0.00060 0.00060 0.00063 0.00058 0.00058 0.00061 0.00053 0.00053 0.00056 0.00001 0.00002 0.00001 0.00001 0.00002 0.00003 0.00002 0.00003 0.00042 0.00039 0.00041 0.00040 0.00037 0.00038 0.00039 0.00036 0.00038 -0.00003 -0.00002 -0.00003 -0.00002 -0.00004 -0.00002 -0.00004 -0.00002 -0.00000 0.00001 -0.00001 0.00001 0.00003 0.00002 0.00001 -0.00000 3.33917 3.32910 2.68210 2.74659 2.68814 2.72077 2.57666 2.74380 2.54079 2.49554 2.50688 2.57638 2.91642 2.90169 2.87141 2.87494 2.07036 2.06585 2.05744 2.05545 2.05610 2.64859 2.64301 2.89189 2.06841 2.07022 2.06493 2.06378 2.06592 2.63232 2.62715 2.04128 2.62341 2.04353 2.62327 2.04468 2.03640 2.03862 1.90647 1.87345 2.13161 1.91022 2.23075 1.79087 1.79091 1.85975 1.90856 1.91491 1.89945 1.95319 1.92646 1.77103 1.92456 1.88445 2.05463 1.90890 1.91040 1.78601 1.91894 1.88432 1.96402 1.97919 1.92464 1.94306 1.89417 1.89198 1.92465 1.90432 1.90505 2.15916 2.08106 2.04275 2.02015 1.87635 1.86447 1.91507 1.92442 1.85560 1.95624 1.94253 1.91895 1.88417 1.87677 1.88239 2.13714 2.01673 2.12932 2.13512 2.07118 2.07687 2.07074 2.10183 2.11062 2.06860 2.10482 2.10975 1.92752 2.14262 2.21294 2.07550 2.08808 2.11961 2.00510 2.12482 2.15321 -0.07437 1.97589 -2.19208 0.42349 2.61417 -1.58257 -0.33657 -2.39284 1.75657 0.58999 -1.50046 2.68234 -3.01027 -0.01338 1.60266 -2.55913 -0.49207 -1.36596 0.75543 2.82249 0.01827 -3.13827 3.00468 -0.15185 0.00455 -3.12615 -0.01433 -3.14023 0.00592 3.13642 -0.97878 -3.08232 1.10864 1.04635 -1.05720 3.13377 -3.08698 1.09266 -0.99956 2.93278 -0.23117 0.87226 -2.29170 -1.24600 1.87323 -0.60473 1.45393 -2.62954 -2.70604 -0.64738 1.55233 1.38313 -2.84139 -0.64168 -1.01931 1.12790 3.11369 0.99994 -3.13603 -1.15024 -3.08996 -0.94274 1.04304 0.00601 -3.14012 -3.11367 0.02339 -3.13875 0.00873 -0.01805 3.12944 -1.10637 1.00573 3.09039 3.05012 -1.12097 0.96370 1.01198 3.12407 -1.07445 3.12516 -0.01596 -0.01219 3.12987 0.00165 -3.13669 3.13733 -0.00101 3.13934 -0.00540 -0.00272 3.13572 -3.13423 0.01053 0.00409 -3.13433 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.001694 0.000274 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.524188e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 4 4 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 1.767 1.7617 1.4193 1.4535 1.4225 1.4398 1.3635 1.452 1.3445 1.3206 1.3266 1.3633 1.5433 1.5355 1.5195 1.5213 1.0956 1.0932 1.0888 1.0877 1.088 1.4016 1.3986 1.5303 1.0946 1.0955 1.0927 1.0921 1.0932 1.393 1.3902 1.0802 1.3882 1.0814 1.3882 1.082 1.0776 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 36 109.2318 107.3369 122.1336 109.4482 127.8115 102.6087 102.6115 106.5547 109.3484 109.7188 108.8292 111.9084 110.3826 101.4716 110.2687 107.9681 117.7253 109.372 109.4574 102.329 109.9476 107.9642 112.5297 113.3978 110.2763 111.3266 108.5275 108.401 110.2758 109.1095 109.1541 123.7104 119.2372 117.0408 115.7484 107.5044 106.8266 109.7255 110.261 106.3175 112.084 111.2995 109.9471 107.9561 107.531 107.8526 122.449 115.5496 122.0009 122.3338 118.6687 118.9967 118.6441 120.4265 120.9293 118.5218 120.5981 120.8799 110.4384 122.7632 126.7921 118.9166 119.638 121.4452 114.8838 121.7427 123.3704 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -4.2415 113.2255 -125.5771 24.2563 149.7768 -90.6811 -19.3073 -137.1174 100.6227 33.823 -85.95 153.703 -172.4849 -0.7689 91.8304 -146.6232 -28.1869 -78.2675 43.279 161.7153 1.0484 -179.8077 172.1644 -8.6917 0.2634 -179.1153 -0.8207 -179.9217 0.337 179.7043 -56.0752 -176.5982 63.5221 59.9521 -60.571 179.5494 -176.8693 62.6076 -57.272 168.0388 -13.2428 49.9794 -131.3022 -71.3886 107.3298 -34.6557 83.2965 -150.668 -155.0528 -37.1006 88.9349 79.2366 -162.8112 -36.7756 -58.4369 64.5895 178.3654 57.2591 -179.7144 -65.9386 -177.0722 -54.0457 59.7301 0.3438 -179.9163 -178.4006 1.3393 -179.8384 0.499 -1.0354 179.302 -63.4144 57.6013 177.0431 174.7364 -64.2479 55.194 57.9595 178.9752 -61.5829 179.06 -0.9136 -0.6967 179.3297 0.0965 -179.7179 179.758 -0.0563 179.8713 -0.3101 -0.1553 179.6633 -179.5801 0.6025 0.2337 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2012.4841355253 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 -0.0446008496 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.380866 0.000000 4.595815 6.676933 0.000000 3.051954 6.781043 2.277840 0.000000 4.530478 8.225028 2.839126 2.867354 0.000000 5.802468 8.958095 3.109953 3.895870 1.363485 0.000000 6.116897 10.290709 4.376680 4.094078 2.193901 2.262254 0.000000 3.208984 6.097653 1.419318 1.422514 2.473841 3.317402 4.294440 0.000000 5.218576 7.695221 1.453468 2.305634 3.326059 3.548022 4.157523 2.342232 0.000000 4.308286 7.335747 2.302136 1.439757 3.706458 4.393176 4.508675 2.305874 1.519474 0.000000 3.435830 6.801513 2.418189 2.412964 1.451975 2.464419 3.600700 1.543293 3.374152 3.533456 0.000000 2.782859 4.563007 2.417191 2.451785 3.818485 4.637545 5.779119 1.535484 3.481185 3.243177 2.527873 0.000000 6.480758 8.113172 2.441122 3.694776 4.706849 4.643280 5.380350 3.623596 1.521340 2.602725 4.735510 4.428774 0.000000 6.549824 7.215311 3.004285 4.212475 5.707598 5.781946 6.708964 4.027183 2.584398 3.173855 5.372807 4.299969 1.530316 0.000000 1.766996 4.012227 3.740176 3.034995 4.592845 5.623830 6.502205 2.590547 4.643222 4.036075 3.240832 1.401576 5.658918 5.448175 0.000000 4.049946 4.015241 2.715981 3.593972 4.716745 5.231067 6.704050 2.532132 3.885016 3.996935 3.497187 1.398618 4.402215 3.930831 2.388079 0.000000 2.680619 2.719533 4.847496 4.363670 5.912014 6.873532 7.877647 3.872503 5.797604 5.210287 4.508684 2.444167 6.620405 6.134741 1.392955 2.776488 0.000000 4.544798 2.729323 4.097383 4.775293 6.007245 6.548153 8.044830 3.832419 5.201920 5.181158 4.696166 2.443109 5.569861 4.820142 2.780435 1.390226 2.421757 0.000000 4.797448 9.120883 3.702043 3.041789 1.344513 2.210785 1.326581 3.259679 3.717052 3.791157 2.511891 4.667785 5.142212 6.275306 5.257623 5.727815 6.634804 7.016087 0.000000 3.983126 1.761680 4.967644 5.063712 6.496800 7.252203 8.541962 4.336039 6.008580 5.674065 5.090798 2.801374 6.561162 5.845489 2.391970 2.388036 1.388247 1.388164 7.385780 0.000000 6.562471 10.132693 4.006270 4.446448 2.095026 1.320582 1.363344 4.240830 4.001605 4.772427 3.491499 5.687780 5.042986 6.377830 6.614662 6.375686 7.930896 7.726815 2.099593 8.399706 0.000000 5.668838 8.610058 2.072520 2.702051 2.888196 2.917969 3.239714 2.831615 1.095584 2.147901 3.408172 4.214043 2.150626 3.509858 5.330403 4.740344 6.580113 6.104602 3.075369 6.887192 3.085225 0.000000 4.384503 6.762376 2.770236 2.083726 4.640174 5.331216 5.595940 2.775816 2.185592 1.093197 4.214417 3.206573 2.768754 2.784344 3.891232 3.764461 4.858208 4.758923 4.825748 5.210530 5.812788 3.062679 0.000000 4.819806 8.284568 3.245116 2.055531 4.083240 4.773977 4.363027 3.205561 2.192736 1.088750 4.196215 4.232602 3.136155 3.887582 4.871582 5.072609 6.069668 6.235904 3.801534 6.645607 4.865489 2.402616 1.790361 0.000000 2.732318 6.722914 3.358047 2.676763 2.072435 3.278749 3.977323 2.174454 4.209569 4.028875 1.087693 2.790786 5.631667 6.191770 3.005740 3.961491 4.252729 4.981104 2.733324 5.080686 4.142760 4.254789 4.648712 4.584625 0.000000 4.053222 6.593085 2.690394 3.346793 2.071095 2.579031 4.243288 2.159863 3.914539 4.335104 1.088037 2.730258 5.082809 5.615496 3.531044 3.334730 4.597459 4.442576 3.337593 4.959137 3.817598 3.994101 4.917173 5.104260 1.772994 0.000000 7.138169 8.571175 2.696092 4.392916 4.775467 4.402365 5.404462 4.062107 2.124674 3.499632 4.931439 4.912394 1.094557 2.161159 6.242275 4.737293 7.193700 5.915899 5.338945 7.033059 4.809805 2.408108 3.789566 4.029513 5.932523 5.096489 0.000000 7.077210 8.998273 3.361810 4.163185 5.268905 5.208651 5.542029 4.402682 2.116486 2.870103 5.481764 5.300661 1.095506 2.168666 6.436223 5.396271 7.433573 6.542264 5.454843 7.458921 5.354536 2.435086 3.054466 3.027893 6.319081 5.951402 1.752707 0.000000 6.222053 6.986534 3.441179 4.051716 6.044571 6.334575 7.023615 4.147917 2.903730 2.937276 5.621340 4.283021 2.189352 1.092712 5.223432 4.074254 5.853809 4.844936 6.477826 5.669176 6.890390 3.894768 2.228867 3.566622 6.297892 6.004268 3.082734 2.522318 0.000000 6.185889 6.348306 2.701402 4.195001 5.536055 5.621825 6.853047 3.679675 2.848891 3.484147 4.987091 3.678702 2.179151 1.092101 4.873587 3.041110 5.443743 3.866653 6.303273 5.002339 6.419039 3.828682 3.093889 4.393466 5.807080 5.060650 2.541567 3.082536 1.767060 0.000000 7.626796 7.882680 3.974383 5.289186 6.645025 6.574415 7.528064 5.085765 3.510178 4.187054 6.379851 5.322459 2.162989 1.093236 6.472002 4.798870 7.066175 5.553749 7.212425 6.644515 7.113447 4.303711 3.783895 4.788182 7.238908 6.551357 2.464566 2.513473 1.763196 1.766322 0.000000 4.917612 4.863449 2.301210 3.839185 4.638662 4.882642 6.520840 2.695495 3.477162 3.979397 3.644014 2.138348 3.750004 3.316962 3.368363 1.080195 3.856673 2.134360 5.715932 3.365165 6.018142 4.310427 3.834144 5.062314 4.354820 3.378415 3.902941 4.811950 3.729541 2.343007 4.091478 0.000000 2.782599 2.862613 5.824802 5.056440 6.635427 7.688801 8.534225 4.742133 6.705925 5.969980 5.255703 3.420388 7.583191 7.102157 2.153004 3.857868 1.081387 3.402887 7.246088 2.154028 8.699570 7.452846 5.605900 6.730664 4.811942 5.402195 8.204664 8.341759 6.731545 6.461067 8.036096 4.938056 0.000000 5.626527 2.878453 4.693565 5.679631 6.786298 7.167720 8.807605 4.684985 5.775378 5.926239 5.540108 3.419946 5.898374 4.989405 3.862421 2.152855 3.403138 1.081998 7.858629 2.153945 8.368053 6.697434 5.454173 6.996641 5.924453 5.167458 6.131803 6.891679 5.115856 3.961639 5.542285 2.464649 4.298711 0.000000 4.233351 9.001416 4.164808 2.867802 2.130053 3.236757 2.152536 3.426372 4.116538 3.773825 2.832336 4.689589 5.599884 6.615297 5.017738 5.911020 6.388063 7.119049 1.077614 7.301914 3.156325 3.636416 4.736592 3.656304 2.689125 3.808249 5.974387 5.851917 6.644148 6.670200 7.606841 6.073503 6.870842 8.046632 0.000000 7.628174 11.001828 4.737624 5.417869 3.135434 2.099222 2.154176 5.174959 4.643689 5.579251 4.480306 6.604396 5.447892 6.846297 7.605775 7.166229 8.898265 8.517038 3.141085 9.282748 1.078789 3.668530 6.602762 5.630438 5.179392 4.672900 5.038884 5.680804 7.456436 6.935304 7.458167 6.690127 9.702086 9.075273 4.169235 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4446600 0.1633470 0.1392193 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= 2.21D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.15D-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= 581 581 581 581 581 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.93673961809 -1777.93673962 1 1.772220367709e+03 -8.209869813051e+03 2.647266968143e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605319122 LenY= 6604971612 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. 11128 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 6606028800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 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= 2.47D+02 6.49D+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= 4.14D+01 8.05D-01. 108 vectors produced by pass 2 Test12= 4.08D-14 1.00D-09 XBig12= 3.04D-01 4.04D-02. 108 vectors produced by pass 3 Test12= 4.08D-14 1.00D-09 XBig12= 1.76D-03 2.68D-03. 108 vectors produced by pass 4 Test12= 4.08D-14 1.00D-09 XBig12= 6.44D-06 2.69D-04. 100 vectors produced by pass 5 Test12= 4.08D-14 1.00D-09 XBig12= 1.53D-08 1.25D-05. 49 vectors produced by pass 6 Test12= 4.08D-14 1.00D-09 XBig12= 2.29D-11 3.90D-07. 3 vectors produced by pass 7 Test12= 4.08D-14 1.00D-09 XBig12= 2.50D-14 9.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 692 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 297.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 362.763 0.914 276.979 -14.661 -44.735 253.178 371.324 0.341 294.612 -17.506 -56.595 275.096 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT102497.800S Tue Jul 20 05:56:24 2021 7.62888538e-01 1.09292959e+00 5.36590077e-01 3.62762689e+02 9.14057964e-01 2.76978867e+02 -1.46612095e+01 -4.47354149e+01 2.53177875e+02 -8.0129 -5.3587 -0.0021 -0.0019 -0.0012 13.8461 29.8943 39.5634 43.9486 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 29.3683 39.3628 43.8917 54.8013 67.7009 82.0440 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-0.2952786 0.8361467 -0.6876244 0.432426 -0.5805515 0.6366039 -0.0763869 -0.0070858 0.0600062 0.0487827 0.0670766 -0.0569406 0.0121066 -0.110698 -0.0522293 -0.1880307 -0.1142017 0.0067022 -0.0783991 -0.6070987 0.1981484 -0.0178035 0.1620625 -0.2044457 -0.2542078 -0.1431662 -0.0233945 -0.1933185 -0.2872704 -0.0926922 -0.0054023 -0.0487981 -0.1147266 0.3906753 0.449382 -0.0203494 0.3634989 0.7832454 -0.0530112 -0.0539172 -0.1977846 0.1853661 0.5276299 0.657181 0.1401306 0.6996358 1.2841163 -0.0721547 0.1173047 -0.1048716 0.1531989 0.1486865 0.0680325 0.124917 0.1151008 0.178583 -0.205339 0.1401164 -0.1322789 0.6678149 -0.0411731 -0.0051098 0.0054295 -0.1030397 -0.2305192 -0.0220285 0.008462 -0.037591 0.0133514 -0.0103202 -0.0113113 0.0224732 0.062241 -0.1444788 -0.1280303 0.0169709 -0.0707205 0.0417849 0.0221314 -0.0359816 0.0669844 -0.0461488 0.0193141 0.1126204 0.0917082 0.0664964 0.0002984 0.0040641 -0.0333006 -0.0439526 0.032804 0.0308096 0.0188211 -0.0801174 0.0401326 0.090708 0.0964602 -0.066359 0.0024019 -0.0277887 0.0187591 -0.0154512 0.0740345 0.0340098 -0.003991 0.0532742 0.0004161 -0.0572902 0.0268512 -0.0038185 -0.06432 -0.1094861 -0.0752854 -0.1746688 -0.0949531 -0.0692601 0.0965924 -0.047107 -0.0097633 0.0611864 0.1285476 0.070943 0.0184072 0.1007348 -0.0336584 -0.0469627 -0.0216733 0.0204191 -0.0524096 -0.0455501 -0.0975643 -0.1745571 -0.0562436 -0.107979 0.1159202 -0.0706598 0.0085332 0.0284645 0.1284545 0.0521079 0.0188109 -0.1118178 0.1294298 -0.0857376 0.1204043 -0.0265805 0.0390548 -0.0864815 0.051527 0.0740166 0.1120962 -0.0002944 -0.0755872 0.0194442 0.1413194 0.0199827 -0.085168 0.0124709 0.1056649 0.1079586 -0.0268188 -0.0671801 -0.0331394 0.1298993 0.0123522 -0.0665369 0.0135341 0.1342622 0.1503963 -0.0084973 -0.0370132 -0.0036043 0.0396418 0.0882285 -0.0402339 0.0816596 0.1146185 0.1600283 -0.0435471 -0.0332683 -0.0388467 0.1547841 0.0121962 -0.0470668 -0.0156386 0.1096175 0.1220344 -0.067065 -0.0637684 -0.0614226 0.1230628 -0.0239299 -0.0632419 -0.0107853 0.0663734 284.7250918|47.7858415|336.4304337|36.0667889|-28.0102724|271.7639057 0.000005508 -0.000005213 -0.000001221 -0.000001387 0.000005535 -0.000002667 -0.000006276 0.000009427 0.000011647 0.000007480 0.000005212 -0.000005005 0.000015714 0.000017096 0.000002298 0.000000406 -0.000005035 -0.000014102 -0.000000205 -0.000008835 0.000004032 -0.000011559 -0.000014280 0.000001529 0.000009802 0.000001218 -0.000008161 -0.000004688 -0.000010114 -0.000000371 -0.000010188 -0.000003578 -0.000002899 0.000009510 0.000006062 -0.000003099 -0.000001327 -0.000003548 0.000003497 -0.000001909 -0.000001869 0.000004566 -0.000001448 -0.000000959 -0.000004685 -0.000005662 -0.000000997 -0.000001288 0.000000094 0.000004966 -0.000004124 -0.000005836 -0.000001159 -0.000004012 0.000005361 -0.000005964 0.000006406 0.000003777 0.000004372 0.000000532 -0.000008312 0.000006594 -0.000008275 0.000000562 -0.000003448 0.000002051 0.000001339 0.000000603 0.000005953 0.000006203 -0.000000225 0.000005462 0.000003952 0.000001860 -0.000006135 0.000002437 0.000003639 -0.000004793 -0.000002681 -0.000001911 0.000005565 -0.000002259 -0.000002307 0.000007858 0.000001192 -0.000001322 0.000007867 -0.000000007 -0.000000190 0.000003844 -0.000004030 0.000000380 0.000007475 -0.000005121 0.000002632 -0.000000517 0.000001711 0.000000322 -0.000003600 -0.000005790 0.000002271 -0.000001317 0.000004624 -0.000001318 -0.000003629 -0.000000988 0.000000083 -0.000000681 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 20-Jul-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_RR/water/CONF99/o #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_RR CONF99 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 2012.4841355253 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 -0.0446008496 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.380866 0.000000 4.595815 6.676933 0.000000 3.051954 6.781043 2.277840 0.000000 4.530478 8.225028 2.839126 2.867354 0.000000 5.802468 8.958095 3.109953 3.895870 1.363485 0.000000 6.116897 10.290709 4.376680 4.094078 2.193901 2.262254 0.000000 3.208984 6.097653 1.419318 1.422514 2.473841 3.317402 4.294440 0.000000 5.218576 7.695221 1.453468 2.305634 3.326059 3.548022 4.157523 2.342232 0.000000 4.308286 7.335747 2.302136 1.439757 3.706458 4.393176 4.508675 2.305874 1.519474 0.000000 3.435830 6.801513 2.418189 2.412964 1.451975 2.464419 3.600700 1.543293 3.374152 3.533456 0.000000 2.782859 4.563007 2.417191 2.451785 3.818485 4.637545 5.779119 1.535484 3.481185 3.243177 2.527873 0.000000 6.480758 8.113172 2.441122 3.694776 4.706849 4.643280 5.380350 3.623596 1.521340 2.602725 4.735510 4.428774 0.000000 6.549824 7.215311 3.004285 4.212475 5.707598 5.781946 6.708964 4.027183 2.584398 3.173855 5.372807 4.299969 1.530316 0.000000 1.766996 4.012227 3.740176 3.034995 4.592845 5.623830 6.502205 2.590547 4.643222 4.036075 3.240832 1.401576 5.658918 5.448175 0.000000 4.049946 4.015241 2.715981 3.593972 4.716745 5.231067 6.704050 2.532132 3.885016 3.996935 3.497187 1.398618 4.402215 3.930831 2.388079 0.000000 2.680619 2.719533 4.847496 4.363670 5.912014 6.873532 7.877647 3.872503 5.797604 5.210287 4.508684 2.444167 6.620405 6.134741 1.392955 2.776488 0.000000 4.544798 2.729323 4.097383 4.775293 6.007245 6.548153 8.044830 3.832419 5.201920 5.181158 4.696166 2.443109 5.569861 4.820142 2.780435 1.390226 2.421757 0.000000 4.797448 9.120883 3.702043 3.041789 1.344513 2.210785 1.326581 3.259679 3.717052 3.791157 2.511891 4.667785 5.142212 6.275306 5.257623 5.727815 6.634804 7.016087 0.000000 3.983126 1.761680 4.967644 5.063712 6.496800 7.252203 8.541962 4.336039 6.008580 5.674065 5.090798 2.801374 6.561162 5.845489 2.391970 2.388036 1.388247 1.388164 7.385780 0.000000 6.562471 10.132693 4.006270 4.446448 2.095026 1.320582 1.363344 4.240830 4.001605 4.772427 3.491499 5.687780 5.042986 6.377830 6.614662 6.375686 7.930896 7.726815 2.099593 8.399706 0.000000 5.668838 8.610058 2.072520 2.702051 2.888196 2.917969 3.239714 2.831615 1.095584 2.147901 3.408172 4.214043 2.150626 3.509858 5.330403 4.740344 6.580113 6.104602 3.075369 6.887192 3.085225 0.000000 4.384503 6.762376 2.770236 2.083726 4.640174 5.331216 5.595940 2.775816 2.185592 1.093197 4.214417 3.206573 2.768754 2.784344 3.891232 3.764461 4.858208 4.758923 4.825748 5.210530 5.812788 3.062679 0.000000 4.819806 8.284568 3.245116 2.055531 4.083240 4.773977 4.363027 3.205561 2.192736 1.088750 4.196215 4.232602 3.136155 3.887582 4.871582 5.072609 6.069668 6.235904 3.801534 6.645607 4.865489 2.402616 1.790361 0.000000 2.732318 6.722914 3.358047 2.676763 2.072435 3.278749 3.977323 2.174454 4.209569 4.028875 1.087693 2.790786 5.631667 6.191770 3.005740 3.961491 4.252729 4.981104 2.733324 5.080686 4.142760 4.254789 4.648712 4.584625 0.000000 4.053222 6.593085 2.690394 3.346793 2.071095 2.579031 4.243288 2.159863 3.914539 4.335104 1.088037 2.730258 5.082809 5.615496 3.531044 3.334730 4.597459 4.442576 3.337593 4.959137 3.817598 3.994101 4.917173 5.104260 1.772994 0.000000 7.138169 8.571175 2.696092 4.392916 4.775467 4.402365 5.404462 4.062107 2.124674 3.499632 4.931439 4.912394 1.094557 2.161159 6.242275 4.737293 7.193700 5.915899 5.338945 7.033059 4.809805 2.408108 3.789566 4.029513 5.932523 5.096489 0.000000 7.077210 8.998273 3.361810 4.163185 5.268905 5.208651 5.542029 4.402682 2.116486 2.870103 5.481764 5.300661 1.095506 2.168666 6.436223 5.396271 7.433573 6.542264 5.454843 7.458921 5.354536 2.435086 3.054466 3.027893 6.319081 5.951402 1.752707 0.000000 6.222053 6.986534 3.441179 4.051716 6.044571 6.334575 7.023615 4.147917 2.903730 2.937276 5.621340 4.283021 2.189352 1.092712 5.223432 4.074254 5.853809 4.844936 6.477826 5.669176 6.890390 3.894768 2.228867 3.566622 6.297892 6.004268 3.082734 2.522318 0.000000 6.185889 6.348306 2.701402 4.195001 5.536055 5.621825 6.853047 3.679675 2.848891 3.484147 4.987091 3.678702 2.179151 1.092101 4.873587 3.041110 5.443743 3.866653 6.303273 5.002339 6.419039 3.828682 3.093889 4.393466 5.807080 5.060650 2.541567 3.082536 1.767060 0.000000 7.626796 7.882680 3.974383 5.289186 6.645025 6.574415 7.528064 5.085765 3.510178 4.187054 6.379851 5.322459 2.162989 1.093236 6.472002 4.798870 7.066175 5.553749 7.212425 6.644515 7.113447 4.303711 3.783895 4.788182 7.238908 6.551357 2.464566 2.513473 1.763196 1.766322 0.000000 4.917612 4.863449 2.301210 3.839185 4.638662 4.882642 6.520840 2.695495 3.477162 3.979397 3.644014 2.138348 3.750004 3.316962 3.368363 1.080195 3.856673 2.134360 5.715932 3.365165 6.018142 4.310427 3.834144 5.062314 4.354820 3.378415 3.902941 4.811950 3.729541 2.343007 4.091478 0.000000 2.782599 2.862613 5.824802 5.056440 6.635427 7.688801 8.534225 4.742133 6.705925 5.969980 5.255703 3.420388 7.583191 7.102157 2.153004 3.857868 1.081387 3.402887 7.246088 2.154028 8.699570 7.452846 5.605900 6.730664 4.811942 5.402195 8.204664 8.341759 6.731545 6.461067 8.036096 4.938056 0.000000 5.626527 2.878453 4.693565 5.679631 6.786298 7.167720 8.807605 4.684985 5.775378 5.926239 5.540108 3.419946 5.898374 4.989405 3.862421 2.152855 3.403138 1.081998 7.858629 2.153945 8.368053 6.697434 5.454173 6.996641 5.924453 5.167458 6.131803 6.891679 5.115856 3.961639 5.542285 2.464649 4.298711 0.000000 4.233351 9.001416 4.164808 2.867802 2.130053 3.236757 2.152536 3.426372 4.116538 3.773825 2.832336 4.689589 5.599884 6.615297 5.017738 5.911020 6.388063 7.119049 1.077614 7.301914 3.156325 3.636416 4.736592 3.656304 2.689125 3.808249 5.974387 5.851917 6.644148 6.670200 7.606841 6.073503 6.870842 8.046632 0.000000 7.628174 11.001828 4.737624 5.417869 3.135434 2.099222 2.154176 5.174959 4.643689 5.579251 4.480306 6.604396 5.447892 6.846297 7.605775 7.166229 8.898265 8.517038 3.141085 9.282748 1.078789 3.668530 6.602762 5.630438 5.179392 4.672900 5.038884 5.680804 7.456436 6.935304 7.458167 6.690127 9.702086 9.075273 4.169235 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4446600 0.1633470 0.1392193 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= 2.21D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.15D-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= 581 581 581 581 581 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.93673961835 -1777.93673962 1 1.772220366884e+03 -8.209869814764e+03 2.647266970681e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605319122 LenY= 6604971612 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. PT1114.600S Tue Jul 20 05:57:44 2021 GINC-COPERNICIO PAULAPLA 20-Jul-2021 0 Wavefunction etaconazole_RR CONF99 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.9367396 RMSD=3.322e-09 Dipole=-0.6159471,1.2470687,0.3603486 Quadrupole=11.0746476,-13.282664,2.2080165,-8.3794515,-1.8646612,-3.5149061 PG=C01 [X(C14H15Cl2N3O2)] 0 2.1825438347 -0.3090926181 1.9588354394 0 2.9045125487 4.6380414725 -0.0307233773 0 -1.4541689949 -0.3530349756 -0.8507743987 0 -0.7010821137 -0.9696503445 1.2086431245 0 -0.2391359326 -2.9190179707 -0.8427683069 0 -0.9523116948 -3.2119166983 -1.9673496419 0 -1.4143463688 -4.6978761312 -0.3253262922 0 -0.2766030679 -0.5637572638 -0.0869702529 0 -2.6130153585 -0.7259716851 -0.0566953687 0 -2.0755068248 -0.5668325425 1.3555940289 0 0.5470374077 -1.7043511889 -0.7213326167 0 0.5490174343 0.7300258228 -0.0401962744 0 -3.8171387466 0.1144046623 -0.4546028968 0 -3.6471719774 1.62861819 -0.3127038327 0 1.6351675168 0.9288840114 0.8230233677 0 0.2342529038 1.7733264703 -0.9168834398 0 2.3589457177 2.118960398 0.8367132328 0 0.940794155 2.9705305642 -0.9320670608 0 -0.5399434728 -3.8060675916 0.1217902034 0 1.9961994685 3.1286381634 -0.0443057545 0 -1.6340293259 -4.2834692181 -1.6054485928 0 -2.827047997 -1.7834469972 -0.2470644676 0 -2.1255705924 0.4664957092 1.7088729339 0 -2.5461006007 -1.234797685 2.0751365913 0 1.423495326 -1.9191838884 -0.1140886779 0 0.8674082792 -1.4016963488 -1.716112624 0 -4.063815112 -0.1340816343 -1.4916466855 0 -4.660122882 -0.2313757597 0.1536296726 0 -3.4907332884 1.9288887407 0.7262307489 0 -2.7991269272 1.9892629756 -0.8987416112 0 -4.5443121503 2.1398911712 -0.6717359726 0 -0.5909603637 1.6435891288 -1.6017289313 0 3.1860453862 2.2490754528 1.5210924858 0 0.6701386726 3.7610898376 -1.6194399391 0 -0.0984219111 -3.7714678132 1.1041919795 0 -2.3021840184 -4.7876876739 -2.2859771329 Gaussian 16 20-Jul-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_RR/water/CONF99/o #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_RR CONF99 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 2012.4841355253 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 -0.0446008496 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.380866 0.000000 4.595815 6.676933 0.000000 3.051954 6.781043 2.277840 0.000000 4.530478 8.225028 2.839126 2.867354 0.000000 5.802468 8.958095 3.109953 3.895870 1.363485 0.000000 6.116897 10.290709 4.376680 4.094078 2.193901 2.262254 0.000000 3.208984 6.097653 1.419318 1.422514 2.473841 3.317402 4.294440 0.000000 5.218576 7.695221 1.453468 2.305634 3.326059 3.548022 4.157523 2.342232 0.000000 4.308286 7.335747 2.302136 1.439757 3.706458 4.393176 4.508675 2.305874 1.519474 0.000000 3.435830 6.801513 2.418189 2.412964 1.451975 2.464419 3.600700 1.543293 3.374152 3.533456 0.000000 2.782859 4.563007 2.417191 2.451785 3.818485 4.637545 5.779119 1.535484 3.481185 3.243177 2.527873 0.000000 6.480758 8.113172 2.441122 3.694776 4.706849 4.643280 5.380350 3.623596 1.521340 2.602725 4.735510 4.428774 0.000000 6.549824 7.215311 3.004285 4.212475 5.707598 5.781946 6.708964 4.027183 2.584398 3.173855 5.372807 4.299969 1.530316 0.000000 1.766996 4.012227 3.740176 3.034995 4.592845 5.623830 6.502205 2.590547 4.643222 4.036075 3.240832 1.401576 5.658918 5.448175 0.000000 4.049946 4.015241 2.715981 3.593972 4.716745 5.231067 6.704050 2.532132 3.885016 3.996935 3.497187 1.398618 4.402215 3.930831 2.388079 0.000000 2.680619 2.719533 4.847496 4.363670 5.912014 6.873532 7.877647 3.872503 5.797604 5.210287 4.508684 2.444167 6.620405 6.134741 1.392955 2.776488 0.000000 4.544798 2.729323 4.097383 4.775293 6.007245 6.548153 8.044830 3.832419 5.201920 5.181158 4.696166 2.443109 5.569861 4.820142 2.780435 1.390226 2.421757 0.000000 4.797448 9.120883 3.702043 3.041789 1.344513 2.210785 1.326581 3.259679 3.717052 3.791157 2.511891 4.667785 5.142212 6.275306 5.257623 5.727815 6.634804 7.016087 0.000000 3.983126 1.761680 4.967644 5.063712 6.496800 7.252203 8.541962 4.336039 6.008580 5.674065 5.090798 2.801374 6.561162 5.845489 2.391970 2.388036 1.388247 1.388164 7.385780 0.000000 6.562471 10.132693 4.006270 4.446448 2.095026 1.320582 1.363344 4.240830 4.001605 4.772427 3.491499 5.687780 5.042986 6.377830 6.614662 6.375686 7.930896 7.726815 2.099593 8.399706 0.000000 5.668838 8.610058 2.072520 2.702051 2.888196 2.917969 3.239714 2.831615 1.095584 2.147901 3.408172 4.214043 2.150626 3.509858 5.330403 4.740344 6.580113 6.104602 3.075369 6.887192 3.085225 0.000000 4.384503 6.762376 2.770236 2.083726 4.640174 5.331216 5.595940 2.775816 2.185592 1.093197 4.214417 3.206573 2.768754 2.784344 3.891232 3.764461 4.858208 4.758923 4.825748 5.210530 5.812788 3.062679 0.000000 4.819806 8.284568 3.245116 2.055531 4.083240 4.773977 4.363027 3.205561 2.192736 1.088750 4.196215 4.232602 3.136155 3.887582 4.871582 5.072609 6.069668 6.235904 3.801534 6.645607 4.865489 2.402616 1.790361 0.000000 2.732318 6.722914 3.358047 2.676763 2.072435 3.278749 3.977323 2.174454 4.209569 4.028875 1.087693 2.790786 5.631667 6.191770 3.005740 3.961491 4.252729 4.981104 2.733324 5.080686 4.142760 4.254789 4.648712 4.584625 0.000000 4.053222 6.593085 2.690394 3.346793 2.071095 2.579031 4.243288 2.159863 3.914539 4.335104 1.088037 2.730258 5.082809 5.615496 3.531044 3.334730 4.597459 4.442576 3.337593 4.959137 3.817598 3.994101 4.917173 5.104260 1.772994 0.000000 7.138169 8.571175 2.696092 4.392916 4.775467 4.402365 5.404462 4.062107 2.124674 3.499632 4.931439 4.912394 1.094557 2.161159 6.242275 4.737293 7.193700 5.915899 5.338945 7.033059 4.809805 2.408108 3.789566 4.029513 5.932523 5.096489 0.000000 7.077210 8.998273 3.361810 4.163185 5.268905 5.208651 5.542029 4.402682 2.116486 2.870103 5.481764 5.300661 1.095506 2.168666 6.436223 5.396271 7.433573 6.542264 5.454843 7.458921 5.354536 2.435086 3.054466 3.027893 6.319081 5.951402 1.752707 0.000000 6.222053 6.986534 3.441179 4.051716 6.044571 6.334575 7.023615 4.147917 2.903730 2.937276 5.621340 4.283021 2.189352 1.092712 5.223432 4.074254 5.853809 4.844936 6.477826 5.669176 6.890390 3.894768 2.228867 3.566622 6.297892 6.004268 3.082734 2.522318 0.000000 6.185889 6.348306 2.701402 4.195001 5.536055 5.621825 6.853047 3.679675 2.848891 3.484147 4.987091 3.678702 2.179151 1.092101 4.873587 3.041110 5.443743 3.866653 6.303273 5.002339 6.419039 3.828682 3.093889 4.393466 5.807080 5.060650 2.541567 3.082536 1.767060 0.000000 7.626796 7.882680 3.974383 5.289186 6.645025 6.574415 7.528064 5.085765 3.510178 4.187054 6.379851 5.322459 2.162989 1.093236 6.472002 4.798870 7.066175 5.553749 7.212425 6.644515 7.113447 4.303711 3.783895 4.788182 7.238908 6.551357 2.464566 2.513473 1.763196 1.766322 0.000000 4.917612 4.863449 2.301210 3.839185 4.638662 4.882642 6.520840 2.695495 3.477162 3.979397 3.644014 2.138348 3.750004 3.316962 3.368363 1.080195 3.856673 2.134360 5.715932 3.365165 6.018142 4.310427 3.834144 5.062314 4.354820 3.378415 3.902941 4.811950 3.729541 2.343007 4.091478 0.000000 2.782599 2.862613 5.824802 5.056440 6.635427 7.688801 8.534225 4.742133 6.705925 5.969980 5.255703 3.420388 7.583191 7.102157 2.153004 3.857868 1.081387 3.402887 7.246088 2.154028 8.699570 7.452846 5.605900 6.730664 4.811942 5.402195 8.204664 8.341759 6.731545 6.461067 8.036096 4.938056 0.000000 5.626527 2.878453 4.693565 5.679631 6.786298 7.167720 8.807605 4.684985 5.775378 5.926239 5.540108 3.419946 5.898374 4.989405 3.862421 2.152855 3.403138 1.081998 7.858629 2.153945 8.368053 6.697434 5.454173 6.996641 5.924453 5.167458 6.131803 6.891679 5.115856 3.961639 5.542285 2.464649 4.298711 0.000000 4.233351 9.001416 4.164808 2.867802 2.130053 3.236757 2.152536 3.426372 4.116538 3.773825 2.832336 4.689589 5.599884 6.615297 5.017738 5.911020 6.388063 7.119049 1.077614 7.301914 3.156325 3.636416 4.736592 3.656304 2.689125 3.808249 5.974387 5.851917 6.644148 6.670200 7.606841 6.073503 6.870842 8.046632 0.000000 7.628174 11.001828 4.737624 5.417869 3.135434 2.099222 2.154176 5.174959 4.643689 5.579251 4.480306 6.604396 5.447892 6.846297 7.605775 7.166229 8.898265 8.517038 3.141085 9.282748 1.078789 3.668530 6.602762 5.630438 5.179392 4.672900 5.038884 5.680804 7.456436 6.935304 7.458167 6.690127 9.702086 9.075273 4.169235 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4446600 0.1633470 0.1392193 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= 2.21D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.15D-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= 581 581 581 581 581 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.93673961835 -1777.93673962 1 1.772220366884e+03 -8.209869814764e+03 2.647266970681e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605319122 LenY= 6604971612 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 5.0205 246.96 0.0036 0.000 83 86 0.16692 84 86 0.39008 84 87 -0.13127 85 86 0.16864 85 87 0.51598 -1777.75223921 2 Singlet-A 5.4696 226.68 0.1390 0.000 82 86 0.11588 83 86 -0.31762 84 87 -0.19312 85 86 0.55368 85 87 -0.15911 3 Singlet-A 5.5581 223.07 0.0221 0.000 82 86 -0.24615 83 86 0.44273 84 86 -0.32670 84 87 -0.25145 85 86 0.24388 4 Singlet-A 5.6669 218.79 0.0444 0.000 82 87 -0.23296 83 87 0.53081 84 87 -0.32680 85 86 -0.12327 85 87 -0.11348 5 Singlet-A 5.7539 215.48 0.0027 0.000 85 88 0.54142 85 89 0.42071 6 Singlet-A 5.8360 212.45 0.0087 0.000 81 86 0.23183 82 86 0.59444 83 86 0.25370 83 87 -0.12354 7 Singlet-A 5.9687 207.72 0.0500 0.000 81 87 0.15808 82 87 0.57922 83 86 0.10275 83 87 0.24007 84 86 0.14510 85 87 -0.18427 8 Singlet-A 6.0122 206.22 0.0113 0.000 83 88 0.16219 83 89 0.15246 84 88 0.50603 84 89 0.39206 9 Singlet-A 6.0617 204.54 0.6555 0.000 81 86 -0.28459 81 87 -0.12285 83 86 0.20528 83 87 -0.24128 84 86 0.34083 84 87 -0.15331 85 86 -0.10384 85 87 -0.31032 85 89 -0.11980 10 Singlet-A 6.1160 202.72 0.2403 0.000 81 86 0.13655 81 87 -0.16370 82 87 -0.24013 83 86 0.17883 83 87 0.17349 84 86 0.18482 84 87 0.41378 85 86 0.21520 85 87 -0.16159 85 89 0.12058 PT50676.300S Tue Jul 20 06:50:59 2021 GINC-COPERNICIO PAULAPLA 20-Jul-2021 0 Electronic spectrum etaconazole_RR CONF99 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.9367396 RMSD=3.221e-09 PG=C01 [X(C14H15Cl2N3O2)] 0 2.1825438347 -0.3090926181 1.9588354394 0 2.9045125487 4.6380414725 -0.0307233773 0 -1.4541689949 -0.3530349756 -0.8507743987 0 -0.7010821137 -0.9696503445 1.2086431245 0 -0.2391359326 -2.9190179707 -0.8427683069 0 -0.9523116948 -3.2119166983 -1.9673496419 0 -1.4143463688 -4.6978761312 -0.3253262922 0 -0.2766030679 -0.5637572638 -0.0869702529 0 -2.6130153585 -0.7259716851 -0.0566953687 0 -2.0755068248 -0.5668325425 1.3555940289 0 0.5470374077 -1.7043511889 -0.7213326167 0 0.5490174343 0.7300258228 -0.0401962744 0 -3.8171387466 0.1144046623 -0.4546028968 0 -3.6471719774 1.62861819 -0.3127038327 0 1.6351675168 0.9288840114 0.8230233677 0 0.2342529038 1.7733264703 -0.9168834398 0 2.3589457177 2.118960398 0.8367132328 0 0.940794155 2.9705305642 -0.9320670608 0 -0.5399434728 -3.8060675916 0.1217902034 0 1.9961994685 3.1286381634 -0.0443057545 0 -1.6340293259 -4.2834692181 -1.6054485928 0 -2.827047997 -1.7834469972 -0.2470644676 0 -2.1255705924 0.4664957092 1.7088729339 0 -2.5461006007 -1.234797685 2.0751365913 0 1.423495326 -1.9191838884 -0.1140886779 0 0.8674082792 -1.4016963488 -1.716112624 0 -4.063815112 -0.1340816343 -1.4916466855 0 -4.660122882 -0.2313757597 0.1536296726 0 -3.4907332884 1.9288887407 0.7262307489 0 -2.7991269272 1.9892629756 -0.8987416112 0 -4.5443121503 2.1398911712 -0.6717359726 0 -0.5909603637 1.6435891288 -1.6017289313 0 3.1860453862 2.2490754528 1.5210924858 0 0.6701386726 3.7610898376 -1.6194399391 0 -0.0984219111 -3.7714678132 1.1041919795 0 -2.3021840184 -4.7876876739 -2.2859771329 Gaussian 16 20-Jul-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_RR/water/CONF99/o #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_RR CONF99 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 2012.4841355253 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 -0.0446008496 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.380866 0.000000 4.595815 6.676933 0.000000 3.051954 6.781043 2.277840 0.000000 4.530478 8.225028 2.839126 2.867354 0.000000 5.802468 8.958095 3.109953 3.895870 1.363485 0.000000 6.116897 10.290709 4.376680 4.094078 2.193901 2.262254 0.000000 3.208984 6.097653 1.419318 1.422514 2.473841 3.317402 4.294440 0.000000 5.218576 7.695221 1.453468 2.305634 3.326059 3.548022 4.157523 2.342232 0.000000 4.308286 7.335747 2.302136 1.439757 3.706458 4.393176 4.508675 2.305874 1.519474 0.000000 3.435830 6.801513 2.418189 2.412964 1.451975 2.464419 3.600700 1.543293 3.374152 3.533456 0.000000 2.782859 4.563007 2.417191 2.451785 3.818485 4.637545 5.779119 1.535484 3.481185 3.243177 2.527873 0.000000 6.480758 8.113172 2.441122 3.694776 4.706849 4.643280 5.380350 3.623596 1.521340 2.602725 4.735510 4.428774 0.000000 6.549824 7.215311 3.004285 4.212475 5.707598 5.781946 6.708964 4.027183 2.584398 3.173855 5.372807 4.299969 1.530316 0.000000 1.766996 4.012227 3.740176 3.034995 4.592845 5.623830 6.502205 2.590547 4.643222 4.036075 3.240832 1.401576 5.658918 5.448175 0.000000 4.049946 4.015241 2.715981 3.593972 4.716745 5.231067 6.704050 2.532132 3.885016 3.996935 3.497187 1.398618 4.402215 3.930831 2.388079 0.000000 2.680619 2.719533 4.847496 4.363670 5.912014 6.873532 7.877647 3.872503 5.797604 5.210287 4.508684 2.444167 6.620405 6.134741 1.392955 2.776488 0.000000 4.544798 2.729323 4.097383 4.775293 6.007245 6.548153 8.044830 3.832419 5.201920 5.181158 4.696166 2.443109 5.569861 4.820142 2.780435 1.390226 2.421757 0.000000 4.797448 9.120883 3.702043 3.041789 1.344513 2.210785 1.326581 3.259679 3.717052 3.791157 2.511891 4.667785 5.142212 6.275306 5.257623 5.727815 6.634804 7.016087 0.000000 3.983126 1.761680 4.967644 5.063712 6.496800 7.252203 8.541962 4.336039 6.008580 5.674065 5.090798 2.801374 6.561162 5.845489 2.391970 2.388036 1.388247 1.388164 7.385780 0.000000 6.562471 10.132693 4.006270 4.446448 2.095026 1.320582 1.363344 4.240830 4.001605 4.772427 3.491499 5.687780 5.042986 6.377830 6.614662 6.375686 7.930896 7.726815 2.099593 8.399706 0.000000 5.668838 8.610058 2.072520 2.702051 2.888196 2.917969 3.239714 2.831615 1.095584 2.147901 3.408172 4.214043 2.150626 3.509858 5.330403 4.740344 6.580113 6.104602 3.075369 6.887192 3.085225 0.000000 4.384503 6.762376 2.770236 2.083726 4.640174 5.331216 5.595940 2.775816 2.185592 1.093197 4.214417 3.206573 2.768754 2.784344 3.891232 3.764461 4.858208 4.758923 4.825748 5.210530 5.812788 3.062679 0.000000 4.819806 8.284568 3.245116 2.055531 4.083240 4.773977 4.363027 3.205561 2.192736 1.088750 4.196215 4.232602 3.136155 3.887582 4.871582 5.072609 6.069668 6.235904 3.801534 6.645607 4.865489 2.402616 1.790361 0.000000 2.732318 6.722914 3.358047 2.676763 2.072435 3.278749 3.977323 2.174454 4.209569 4.028875 1.087693 2.790786 5.631667 6.191770 3.005740 3.961491 4.252729 4.981104 2.733324 5.080686 4.142760 4.254789 4.648712 4.584625 0.000000 4.053222 6.593085 2.690394 3.346793 2.071095 2.579031 4.243288 2.159863 3.914539 4.335104 1.088037 2.730258 5.082809 5.615496 3.531044 3.334730 4.597459 4.442576 3.337593 4.959137 3.817598 3.994101 4.917173 5.104260 1.772994 0.000000 7.138169 8.571175 2.696092 4.392916 4.775467 4.402365 5.404462 4.062107 2.124674 3.499632 4.931439 4.912394 1.094557 2.161159 6.242275 4.737293 7.193700 5.915899 5.338945 7.033059 4.809805 2.408108 3.789566 4.029513 5.932523 5.096489 0.000000 7.077210 8.998273 3.361810 4.163185 5.268905 5.208651 5.542029 4.402682 2.116486 2.870103 5.481764 5.300661 1.095506 2.168666 6.436223 5.396271 7.433573 6.542264 5.454843 7.458921 5.354536 2.435086 3.054466 3.027893 6.319081 5.951402 1.752707 0.000000 6.222053 6.986534 3.441179 4.051716 6.044571 6.334575 7.023615 4.147917 2.903730 2.937276 5.621340 4.283021 2.189352 1.092712 5.223432 4.074254 5.853809 4.844936 6.477826 5.669176 6.890390 3.894768 2.228867 3.566622 6.297892 6.004268 3.082734 2.522318 0.000000 6.185889 6.348306 2.701402 4.195001 5.536055 5.621825 6.853047 3.679675 2.848891 3.484147 4.987091 3.678702 2.179151 1.092101 4.873587 3.041110 5.443743 3.866653 6.303273 5.002339 6.419039 3.828682 3.093889 4.393466 5.807080 5.060650 2.541567 3.082536 1.767060 0.000000 7.626796 7.882680 3.974383 5.289186 6.645025 6.574415 7.528064 5.085765 3.510178 4.187054 6.379851 5.322459 2.162989 1.093236 6.472002 4.798870 7.066175 5.553749 7.212425 6.644515 7.113447 4.303711 3.783895 4.788182 7.238908 6.551357 2.464566 2.513473 1.763196 1.766322 0.000000 4.917612 4.863449 2.301210 3.839185 4.638662 4.882642 6.520840 2.695495 3.477162 3.979397 3.644014 2.138348 3.750004 3.316962 3.368363 1.080195 3.856673 2.134360 5.715932 3.365165 6.018142 4.310427 3.834144 5.062314 4.354820 3.378415 3.902941 4.811950 3.729541 2.343007 4.091478 0.000000 2.782599 2.862613 5.824802 5.056440 6.635427 7.688801 8.534225 4.742133 6.705925 5.969980 5.255703 3.420388 7.583191 7.102157 2.153004 3.857868 1.081387 3.402887 7.246088 2.154028 8.699570 7.452846 5.605900 6.730664 4.811942 5.402195 8.204664 8.341759 6.731545 6.461067 8.036096 4.938056 0.000000 5.626527 2.878453 4.693565 5.679631 6.786298 7.167720 8.807605 4.684985 5.775378 5.926239 5.540108 3.419946 5.898374 4.989405 3.862421 2.152855 3.403138 1.081998 7.858629 2.153945 8.368053 6.697434 5.454173 6.996641 5.924453 5.167458 6.131803 6.891679 5.115856 3.961639 5.542285 2.464649 4.298711 0.000000 4.233351 9.001416 4.164808 2.867802 2.130053 3.236757 2.152536 3.426372 4.116538 3.773825 2.832336 4.689589 5.599884 6.615297 5.017738 5.911020 6.388063 7.119049 1.077614 7.301914 3.156325 3.636416 4.736592 3.656304 2.689125 3.808249 5.974387 5.851917 6.644148 6.670200 7.606841 6.073503 6.870842 8.046632 0.000000 7.628174 11.001828 4.737624 5.417869 3.135434 2.099222 2.154176 5.174959 4.643689 5.579251 4.480306 6.604396 5.447892 6.846297 7.605775 7.166229 8.898265 8.517038 3.141085 9.282748 1.078789 3.668530 6.602762 5.630438 5.179392 4.672900 5.038884 5.680804 7.456436 6.935304 7.458167 6.690127 9.702086 9.075273 4.169235 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4446600 0.1633470 0.1392193 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= 1.05D-06 NBF= 970 NBsUse= 967 1.00D-06 EigRej= 4.63D-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= 1072 1072 1072 1072 1072 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.94086112757 -1778.00441912404 -0.063557996471 -1778.00434737676 0.000071747276 -1778.00487416965 -0.000526792890 -1778.00490822455 -0.000034054896 -1778.00491227387 -0.000004049327 -1778.00491272378 -0.000000449909 -1778.00491275718 -0.000000033398 -1778.00491276220 -0.000000005021 -1778.00491276253 -0.000000000332 -1778.00491276262 -0.000000000085 -1778.00491276268 -0.000000000060 -1778.00491276 12 1.771906849106e+03 -8.209979915502e+03 2.647622416052e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6603598898 LenY= 6602396586 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. PT45414.900S Tue Jul 20 07:38:30 2021 GINC-COPERNICIO PAULAPLA 20-Jul-2021 0 Single Point etaconazole_RR CONF99 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1778.0049128 RMSD=5.984e-09 Dipole=-0.5950135,1.2165926,0.3526148 Quadrupole=10.7843482,-13.2008725,2.4165243,-8.4287343,-1.8725498,-3.5021298 PG=C01 [X(C14H15Cl2N3O2)] 0 2.1825438347 -0.3090926181 1.9588354394 0 2.9045125487 4.6380414725 -0.0307233773 0 -1.4541689949 -0.3530349756 -0.8507743987 0 -0.7010821137 -0.9696503445 1.2086431245 0 -0.2391359326 -2.9190179707 -0.8427683069 0 -0.9523116948 -3.2119166983 -1.9673496419 0 -1.4143463688 -4.6978761312 -0.3253262922 0 -0.2766030679 -0.5637572638 -0.0869702529 0 -2.6130153585 -0.7259716851 -0.0566953687 0 -2.0755068248 -0.5668325425 1.3555940289 0 0.5470374077 -1.7043511889 -0.7213326167 0 0.5490174343 0.7300258228 -0.0401962744 0 -3.8171387466 0.1144046623 -0.4546028968 0 -3.6471719774 1.62861819 -0.3127038327 0 1.6351675168 0.9288840114 0.8230233677 0 0.2342529038 1.7733264703 -0.9168834398 0 2.3589457177 2.118960398 0.8367132328 0 0.940794155 2.9705305642 -0.9320670608 0 -0.5399434728 -3.8060675916 0.1217902034 0 1.9961994685 3.1286381634 -0.0443057545 0 -1.6340293259 -4.2834692181 -1.6054485928 0 -2.827047997 -1.7834469972 -0.2470644676 0 -2.1255705924 0.4664957092 1.7088729339 0 -2.5461006007 -1.234797685 2.0751365913 0 1.423495326 -1.9191838884 -0.1140886779 0 0.8674082792 -1.4016963488 -1.716112624 0 -4.063815112 -0.1340816343 -1.4916466855 0 -4.660122882 -0.2313757597 0.1536296726 0 -3.4907332884 1.9288887407 0.7262307489 0 -2.7991269272 1.9892629756 -0.8987416112 0 -4.5443121503 2.1398911712 -0.6717359726 0 -0.5909603637 1.6435891288 -1.6017289313 0 3.1860453862 2.2490754528 1.5210924858 0 0.6701386726 3.7610898376 -1.6194399391 0 -0.0984219111 -3.7714678132 1.1041919795 0 -2.3021840184 -4.7876876739 -2.2859771329