Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization etaconazole_RR CONF37 water EM64L-G16RevC.01 21-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-2556780/Gau-24681.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2556780/" chk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RR/water/CONF37/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 CONF37 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 1.7321 1.7271 1.4002 1.4263 1.3992 1.4193 1.3362 1.4391 1.3345 1.3068 1.3093 1.3469 1.5405 1.525 1.5186 1.5211 1.0925 1.0899 1.0944 1.0888 1.0895 1.394 1.3924 1.5214 1.0941 1.0924 1.0896 1.0914 1.0913 1.3873 1.3841 1.08 1.3831 1.0811 1.3831 1.0808 1.079 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 36 108.9516 108.533 122.301 109.5879 127.7798 102.307 101.8593 107.1466 107.348 112.4593 110.1193 108.8038 110.8873 101.2107 112.0121 107.2592 114.5572 111.5266 109.8106 102.6479 108.5243 111.1066 114.1411 111.7856 108.5112 111.852 108.1734 108.8125 110.6856 109.7001 107.494 122.9351 119.8982 117.0894 111.9356 110.2309 108.4161 109.9177 109.4993 106.6876 110.8108 111.3638 112.1175 107.575 107.1724 107.5773 122.0071 116.0836 121.9034 122.2308 119.6622 118.1069 118.987 120.2592 120.7537 118.8589 120.132 121.009 110.6755 123.0226 126.2836 119.1904 119.8848 120.9242 115.561 121.4001 123.0367 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12.4392 130.7016 -107.0689 -28.2829 94.2052 -145.2376 10.5666 -105.8788 132.3961 -27.464 -148.6121 92.1621 -174.76 -0.8951 83.2553 -154.5897 -38.0976 -89.4256 32.7294 149.2215 1.0172 179.5517 174.4542 -7.0113 0.5242 -178.9506 -0.6373 -179.113 0.0558 179.521 179.6281 58.9233 -59.5332 -64.0525 175.2427 56.7863 56.426 -64.2788 177.2648 -47.9027 135.3908 -166.4418 16.8517 72.302 -104.4045 33.2663 150.4851 -85.8862 -87.4412 29.7777 153.4064 147.0525 -95.7287 27.9001 171.1025 -66.2259 50.2144 -74.3604 48.3112 164.7515 52.0385 174.7102 -68.8496 1.3462 -177.7374 178.1393 -0.9443 177.6324 -2.2972 0.737 -179.1926 -178.9661 -59.2609 61.3369 58.1844 177.8896 -61.5126 -58.7078 60.9974 -178.4048 -178.5993 1.2795 0.5354 -179.5858 -0.1237 179.9789 179.807 -0.0904 179.8327 0.1207 -0.0454 -179.7575 179.9685 -0.3214 -0.135 179.5751 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2055.9980125765 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 568 RedAO= T EigKep= 2.47D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.24D-07 NBFU= 565 Berny optimization. local minimum Step number 13 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00236 0.00393 0.00487 0.00494 0.00631 0.01081 0.01330 0.01604 0.01843 0.02236 0.02250 0.02281 0.02299 0.02308 0.02315 0.02410 0.02635 0.02666 0.02722 0.03654 0.03782 0.03885 0.04083 0.04935 0.05064 0.05288 0.05538 0.05540 0.05634 0.06117 0.06441 0.06705 0.07729 0.08338 0.08819 0.09457 0.10269 0.11219 0.11968 0.12161 0.13113 0.15193 0.15839 0.15943 0.15998 0.16001 0.16008 0.16023 0.16035 0.16090 0.17705 0.19269 0.19585 0.21874 0.22336 0.22519 0.23107 0.23411 0.24755 0.24953 0.25052 0.26272 0.26804 0.28494 0.29393 0.29922 0.30262 0.30537 0.32531 0.33773 0.34355 0.34383 0.34517 0.34554 0.34663 0.34748 0.34810 0.34868 0.34966 0.35419 0.35788 0.35877 0.35911 0.36184 0.36243 0.37114 0.38923 0.39361 0.41075 0.41794 0.43572 0.44452 0.45394 0.47938 0.48476 0.49141 0.50308 0.52917 0.54227 0.58037 0.61599 0.65254 -6.01492983e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3.33794 3.32880 2.69135 2.74627 2.68314 2.72385 2.57582 2.74683 2.54164 2.49643 2.50623 2.57523 2.92409 2.89742 2.87442 2.88395 2.06232 2.05718 2.06712 2.05527 2.05716 2.64737 2.64310 2.89092 2.06877 2.06765 2.06544 2.06856 2.06696 2.63216 2.62644 2.04191 2.62297 2.04350 2.62320 2.04456 2.03791 2.03870 1.89416 1.88091 2.13440 1.90956 2.23294 1.79104 1.79084 1.86217 1.85685 1.96302 1.91684 1.90002 1.96200 1.75962 1.93890 1.85652 2.00772 1.95435 1.93399 1.78676 1.87986 1.92268 1.99820 1.94764 1.92244 1.96667 1.88778 1.89899 1.92025 1.88587 1.90347 2.15719 2.08254 2.04245 1.96266 1.90269 1.87791 1.92921 1.91911 1.86921 1.93117 1.93750 1.94820 1.88280 1.87898 1.88264 2.13652 2.01716 2.12948 2.13551 2.07290 2.07478 2.07104 2.10234 2.10981 2.06855 2.10377 2.11087 1.92803 2.14151 2.21359 2.07535 2.08862 2.11921 2.00519 2.12464 2.15333 0.19197 2.23774 -1.89016 -0.51340 1.62243 -2.55458 0.24044 -1.76522 2.36299 -0.55115 -2.66356 1.52245 -3.04353 -0.01342 1.48287 -2.67370 -0.60820 -1.52529 0.60133 2.66684 0.01531 -3.13632 3.03737 -0.11425 0.00761 -3.12661 -0.00986 -3.14090 0.00113 3.13522 3.08073 0.97259 -1.10383 -1.19341 2.98163 0.90521 0.92480 -1.18334 3.02343 -0.88681 2.30456 -2.94672 0.24465 1.20866 -1.88315 0.63532 2.66406 -1.42060 -1.45170 0.57704 2.77557 2.60300 -1.65144 0.54708 2.98536 -1.15197 0.86948 -1.31315 0.83271 2.85416 0.92555 3.07141 -1.19033 0.02128 -3.11187 3.11416 -0.01900 3.10820 -0.03408 0.01314 -3.12913 -3.11306 -1.02313 1.07796 1.03922 3.12914 -1.05294 -1.02091 1.06902 -3.11307 -3.12106 0.01789 0.01263 -3.13161 -0.00109 -3.14156 3.14118 0.00071 3.13920 0.00031 0.00026 -3.13862 3.13839 -0.00593 -0.00432 3.13454 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00003 -0.00002 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 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 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -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 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 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 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00005 0.00007 0.00000 0.00004 0.00000 0.00005 0.00000 0.00001 -0.00004 -0.00000 0.00000 -0.00002 0.00004 -0.00002 -0.00005 0.00000 -0.00000 0.00000 -0.00003 -0.00000 -0.00001 -0.00004 0.00002 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00000 -0.00001 -0.00003 -0.00001 -0.00003 -0.00001 -0.00000 -0.00001 0.00007 0.00009 -0.00003 -0.00006 0.00010 0.00005 -0.00001 -0.00010 -0.00001 -0.00002 -0.00002 0.00004 0.00010 -0.00000 0.00001 0.00001 -0.00002 -0.00006 0.00006 -0.00003 -0.00000 -0.00002 -0.00007 0.00006 0.00005 0.00009 0.00001 -0.00004 -0.00006 -0.00005 0.00005 -0.00002 0.00006 -0.00004 0.00004 -0.00004 0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00003 -0.00005 0.00007 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-0.00035 -0.00036 -0.00005 -0.00021 -0.00022 -0.00009 0.00013 -0.00022 0.00000 0.00020 -0.00005 0.00020 -0.00003 -0.00026 0.00000 -0.00013 0.00007 0.00003 0.00003 0.00023 0.00020 -0.00009 0.00012 0.00008 0.00018 0.00011 0.00007 0.00000 0.00014 0.00006 0.00009 0.00013 0.00010 0.00004 0.00009 0.00006 0.00008 0.00012 0.00009 -0.00015 -0.00012 -0.00012 -0.00012 -0.00008 -0.00008 -0.00008 -0.00004 -0.00004 0.00022 -0.00016 0.00028 -0.00009 0.00007 0.00010 0.00000 0.00004 -0.00006 -0.00007 -0.00005 -0.00012 -0.00012 -0.00011 -0.00008 -0.00009 -0.00007 -0.00026 -0.00025 0.00009 0.00010 0.00008 0.00003 0.00005 -0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00009 -0.00008 -0.00004 -0.00003 0.00003 0.00003 -0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00004 -0.00005 -0.00002 -0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00003 -0.00001 0.00004 0.00001 0.00004 0.00001 -0.00009 -0.00000 0.00003 -0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00000 -0.00001 0.00003 0.00002 -0.00001 -0.00006 -0.00007 0.00010 -0.00006 0.00008 0.00001 -0.00002 0.00003 -0.00002 0.00002 0.00001 0.00001 -0.00000 -0.00003 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00003 -0.00000 0.00001 -0.00000 -0.00003 0.00000 0.00003 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00000 -0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00006 0.00000 -0.00007 0.00001 0.00003 0.00002 0.00009 0.00002 0.00010 -0.00007 -0.00009 -0.00007 -0.00004 -0.00014 -0.00050 -0.00066 -0.00063 -0.00038 -0.00054 -0.00051 0.00002 0.00014 -0.00009 0.00003 0.00023 -0.00002 0.00011 -0.00001 -0.00022 0.00003 0.00004 0.00021 0.00018 0.00007 0.00024 0.00021 0.00006 0.00023 0.00020 0.00004 0.00005 0.00004 0.00004 0.00004 0.00004 0.00003 0.00003 0.00006 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00004 -0.00024 -0.00022 -0.00023 -0.00022 -0.00019 -0.00020 -0.00023 -0.00021 -0.00021 -0.00002 -0.00012 -0.00002 -0.00012 0.00008 0.00007 0.00008 0.00007 -0.00015 -0.00015 -0.00015 -0.00018 -0.00018 -0.00018 -0.00015 -0.00015 -0.00015 -0.00002 -0.00003 0.00007 0.00006 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00003 -0.00000 0.00004 -0.00003 -0.00007 0.00001 -0.00004 3.33797 3.32883 2.69135 2.74625 2.68311 2.72386 2.57581 2.74679 2.54159 2.49641 2.50623 2.57521 2.92407 2.89740 2.87442 2.88396 2.06233 2.05718 2.06712 2.05527 2.05717 2.64736 2.64312 2.89093 2.06877 2.06764 2.06544 2.06856 2.06696 2.63217 2.62644 2.04191 2.62297 2.04349 2.62320 2.04456 2.03792 2.03870 1.89416 1.88091 2.13440 1.90956 2.23292 1.79102 1.79081 1.86216 1.85689 1.96303 1.91688 1.90003 1.96191 1.75962 1.93893 1.85650 2.00773 1.95435 1.93397 1.78674 1.87986 1.92267 1.99822 1.94766 1.92243 1.96661 1.88771 1.89908 1.92019 1.88596 1.90349 2.15717 2.08257 2.04243 1.96268 1.90271 1.87792 1.92921 1.91908 1.86920 1.93118 1.93750 1.94822 1.88279 1.87896 1.88262 2.13652 2.01714 2.12951 2.13550 2.07291 2.07477 2.07101 2.10234 2.10983 2.06855 2.10376 2.11087 1.92805 2.14150 2.21359 2.07535 2.08860 2.11923 2.00521 2.12463 2.15332 0.19191 2.23774 -1.89023 -0.51339 1.62247 -2.55457 0.24052 -1.76520 2.36309 -0.55123 -2.66365 1.52237 -3.04357 -0.01356 1.48237 -2.67436 -0.60882 -1.52566 0.60079 2.66633 0.01533 -3.13618 3.03729 -0.11422 0.00784 -3.12663 -0.00975 -3.14092 0.00092 3.13525 3.08077 0.97279 -1.10365 -1.19334 2.98187 0.90542 0.92486 -1.18312 3.02362 -0.88676 2.30461 -2.94668 0.24469 1.20870 -1.88311 0.63535 2.66409 -1.42055 -1.45171 0.57703 2.77558 2.60302 -1.65143 0.54712 2.98512 -1.15218 0.86925 -1.31337 0.83252 2.85395 0.92532 3.07121 -1.19054 0.02126 -3.11199 3.11413 -0.01912 3.10827 -0.03401 0.01323 -3.12906 -3.11321 -1.02328 1.07782 1.03904 3.12896 -1.05312 -1.02105 1.06887 -3.11321 -3.12109 0.01785 0.01270 -3.13155 -0.00108 -3.14159 3.14120 0.00070 3.13919 0.00035 0.00026 -3.13858 3.13837 -0.00600 -0.00432 3.13450 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000005 0.001028 0.000227 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.860009e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 21 15 20 8 9 8 10 6 11 19 21 19 21 11 12 10 13 22 23 24 25 26 15 16 14 27 28 29 30 31 17 18 32 20 33 20 34 35 36 1.7664 1.7615 1.4242 1.4533 1.4199 1.4414 1.3631 1.4536 1.345 1.3211 1.3262 1.3628 1.5474 1.5332 1.5211 1.5261 1.0913 1.0886 1.0939 1.0876 1.0886 1.4009 1.3987 1.5298 1.0947 1.0942 1.093 1.0946 1.0938 1.3929 1.3899 1.0805 1.388 1.0814 1.3881 1.0819 1.0784 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 36 108.5271 107.7684 122.2919 109.4095 127.9381 102.6191 102.6075 106.6944 106.3898 112.4729 109.8271 108.8632 112.414 100.8189 111.0908 106.3707 115.0339 111.9762 110.8097 102.3738 107.708 110.1616 114.4882 111.5916 110.1476 112.6821 108.1617 108.8039 110.022 108.0524 109.061 123.5976 119.3207 117.0238 112.4521 109.0164 107.5965 110.5355 109.9567 107.0979 110.6478 111.0103 111.6239 107.8763 107.6574 107.8671 122.4138 115.5746 122.0099 122.3556 118.7685 118.8759 118.6617 120.455 120.8831 118.5191 120.5372 120.9437 110.4682 122.6995 126.8295 118.909 119.6689 121.4218 114.8888 121.7329 123.3769 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10.9989 128.213 -108.2981 -29.4157 92.9585 -146.3669 13.776 -101.1397 135.3892 -31.5787 -152.6109 87.2297 -174.3813 -0.7688 84.962 -153.1918 -34.847 -87.3924 34.4537 152.7985 0.8772 -179.6977 174.0287 -6.5461 0.436 -179.1418 -0.5649 -179.9606 0.065 179.635 176.5129 55.7251 -63.2448 -68.3775 170.8348 51.8649 52.9872 -67.8006 173.2295 -50.8103 132.0418 -168.8348 14.0172 69.2513 -107.8967 36.4009 152.6393 -81.3946 -83.1761 33.0622 159.0283 149.1411 -94.6206 31.3455 171.0484 -66.0028 49.8174 -75.2379 47.7109 163.5311 53.0303 175.9791 -68.2007 1.2195 -178.2969 178.4281 -1.0884 178.0865 -1.9526 0.7531 -179.286 -178.3651 -58.6212 61.7628 59.5428 179.2868 -60.3293 -58.4937 61.2503 -178.3657 -178.8237 1.0248 0.7238 -179.4278 -0.0627 -179.9984 179.9765 0.0408 179.8627 0.0179 0.015 -179.8299 179.8168 -0.3395 -0.2478 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0451666526 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 5.324289 0.000000 2.950273 6.744334 0.000000 4.504564 6.615833 2.252418 0.000000 4.296570 6.506880 3.654942 2.918076 0.000000 5.560298 7.278083 4.436247 3.076295 1.336166 0.000000 5.639640 6.209331 5.640760 4.599440 2.174661 2.245138 0.000000 3.147029 6.045277 1.400156 1.399209 2.468710 3.220927 4.333027 0.000000 4.227204 7.454165 1.426307 2.294449 4.609607 5.081664 6.564185 2.300425 0.000000 5.104132 7.716212 2.276584 1.419283 4.078456 4.162722 5.924986 2.287919 1.518636 0.000000 3.417194 6.722571 2.370661 2.411217 1.439066 2.431305 3.569566 1.540543 3.458939 3.260988 0.000000 2.739168 4.521443 2.432567 2.378836 2.927956 3.814259 4.156269 1.524971 3.302223 3.463919 2.524676 0.000000 4.520732 6.970389 2.444275 3.117729 5.609330 6.117670 7.338221 3.166144 1.521118 2.557373 4.589357 3.549031 0.000000 6.007318 8.179941 3.783246 4.127784 6.867859 7.190061 8.596773 4.506619 2.521375 3.201575 5.878364 4.984150 1.521362 0.000000 1.732092 3.975122 2.992204 3.689232 3.717180 4.835644 4.744226 2.565240 4.070421 4.608001 3.230732 1.394029 4.144466 5.645741 0.000000 4.001657 3.977357 3.597107 2.698164 3.379194 3.910646 4.009154 2.526065 4.119407 3.924100 3.472209 1.392368 4.122084 5.364596 2.376929 0.000000 2.652854 2.688067 4.331820 4.798260 4.680517 5.738320 5.176644 3.844094 5.286456 5.790405 4.477830 2.431437 5.087871 6.515361 1.387263 2.762004 0.000000 4.496158 2.697396 4.774587 4.075064 4.410268 4.970174 4.500116 3.816725 5.324912 5.254952 4.654745 2.431030 5.071228 6.272171 2.766282 1.384062 2.406652 0.000000 4.376452 5.810658 4.546034 3.931311 1.334537 2.182189 1.309308 3.337061 5.618854 5.215750 2.490982 3.198212 6.424158 7.770816 3.658028 3.443142 4.281911 4.094253 0.000000 3.948964 1.727059 5.055617 4.936634 4.960031 5.782623 5.056888 4.318311 5.804037 6.045080 5.053640 2.794403 5.479226 6.783880 2.386867 2.382512 1.383101 1.383071 4.464803 0.000000 6.177886 7.067419 5.504258 4.096475 2.058514 1.306817 1.346853 4.191559 6.210964 5.310160 3.447449 4.389553 7.104249 8.213042 5.286174 4.201940 5.927125 4.967766 2.062307 5.776265 0.000000 4.729186 8.435666 2.037810 3.207351 5.295120 5.753454 7.361104 3.158354 1.092538 2.171981 4.027002 4.275673 2.152651 2.704391 4.903595 5.186360 6.158889 6.389001 6.376772 6.793434 6.960082 0.000000 5.965704 7.992446 3.223955 2.045794 4.879211 4.779279 6.525119 3.170854 2.201850 1.089939 4.241777 4.085903 2.693863 2.891515 5.287296 4.239645 6.336595 5.481462 5.958038 6.403860 5.828713 2.796176 0.000000 5.619960 8.614468 2.763229 2.081038 4.143257 4.077441 6.081030 2.829075 2.176600 1.094392 3.319888 4.219688 3.464029 3.951021 5.329050 4.762597 6.589155 6.132881 5.411075 6.915630 5.324357 2.376750 1.772873 0.000000 2.749141 6.662480 2.627966 3.349902 2.057595 3.266426 3.907354 2.177999 3.949408 4.100167 1.088773 2.811220 5.000784 6.378170 3.022417 3.957069 4.244299 4.959388 2.662190 5.063448 4.092434 4.404765 5.123925 4.174108 0.000000 4.202385 7.787845 2.618218 2.647574 2.066158 2.603433 4.208131 2.166049 3.452849 3.105243 1.089469 3.465726 4.812144 5.930244 4.224833 4.367629 5.520637 5.629317 3.293426 6.102842 3.805295 3.782151 4.121475 2.806232 1.756564 0.000000 4.498918 6.098153 2.762713 2.858772 5.338552 5.810248 6.829253 3.013181 2.159146 2.734892 4.545672 3.012423 1.094113 2.155399 3.715308 3.283489 4.484526 4.131885 6.013578 4.650138 6.652992 3.060014 2.730601 3.794853 5.025836 4.953240 0.000000 4.053197 6.828054 2.613933 3.882573 6.015786 6.713181 7.743858 3.557419 2.134730 3.461435 4.899696 3.740181 1.092411 2.148816 3.957732 4.496487 4.829194 5.287310 6.718064 5.417900 7.670304 2.522686 3.752588 4.284789 5.081525 5.204396 1.754101 0.000000 6.460200 8.109444 4.592761 4.928255 7.645650 8.002897 9.250893 5.261023 3.469359 4.167610 6.710030 5.477082 2.163287 1.089646 6.014970 5.725816 6.694349 6.435303 8.441650 6.876242 8.944652 3.714391 3.771470 4.991155 7.163328 6.869804 2.488951 2.485044 0.000000 6.330635 9.051430 4.056669 4.736805 7.361795 7.712117 9.233151 5.011347 2.782807 3.622261 6.241066 5.670731 2.171511 1.091406 6.245861 6.225710 7.206534 7.190364 8.340850 7.622650 8.821393 2.515111 3.452145 4.135069 6.665835 6.150765 3.071275 2.508654 1.759742 0.000000 6.642919 8.529497 4.167449 3.949488 6.831950 6.949605 8.493154 4.653856 2.810134 2.938872 5.980250 5.234340 2.180723 1.091262 6.112230 5.427530 6.997471 6.401945 7.798612 7.112951 7.962490 3.059503 2.295058 3.626167 6.638551 5.950682 2.530022 3.072351 1.755088 1.761071 0.000000 4.878320 4.816387 3.871558 2.320869 3.398128 3.551978 4.001736 2.714588 4.125919 3.553759 3.635283 2.143246 4.222544 5.270447 3.363402 1.080011 3.841808 2.119082 3.674196 3.352378 3.871069 5.194640 3.688861 4.350954 4.362732 4.352775 3.375687 4.830383 5.692497 6.164925 5.115069 0.000000 2.764597 2.837852 5.015402 5.771489 5.489085 6.629469 5.927160 4.709933 6.029420 6.688747 5.223793 3.406611 5.787393 7.205990 2.145870 3.843082 1.081094 3.388269 4.999885 2.147309 6.789736 6.807926 7.277047 7.458813 4.799927 6.247838 5.282264 5.353475 7.325225 7.823227 7.792764 4.922899 0.000000 5.576768 2.858014 5.684061 4.674446 5.070744 5.408372 4.840696 4.667149 6.087258 5.845679 5.488660 3.404023 5.760386 6.810125 3.846983 2.141373 3.389645 1.080762 4.707788 2.149665 5.238107 7.173478 5.909820 6.726827 5.892579 6.414340 4.741875 6.075250 6.899454 7.795728 6.819104 2.435477 4.286715 0.000000 3.744190 5.305001 4.611402 4.455275 2.124762 3.209358 2.133192 3.570682 5.834235 5.701451 2.816532 3.155971 6.531247 7.968311 3.180231 3.586921 3.661513 4.021301 1.078975 4.045952 3.120159 6.575041 6.498402 5.980403 2.586117 3.743092 6.134739 6.652217 8.575519 8.518325 8.136464 4.102448 4.212746 4.758207 0.000000 7.239728 7.758286 6.415677 4.791984 3.097302 2.083281 2.135770 5.103707 6.987553 5.931790 4.434718 5.318522 7.862993 8.864387 6.280613 4.956922 6.858026 5.650707 3.103921 6.567092 1.078641 7.728976 6.316148 5.888276 5.135505 4.667105 7.378199 8.511437 9.590026 9.495707 8.502720 4.463990 7.743254 5.745342 4.132622 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2912008 0.2346789 0.1712065 0 0 0 0 0 0 0 0 0 0 0 0 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 5.380095 0.000000 3.055034 6.808371 0.000000 4.588297 6.663176 2.281697 0.000000 4.238888 6.584236 3.690857 2.994642 0.000000 5.548489 7.333415 4.523038 3.186407 1.363064 0.000000 5.514305 6.266426 5.690051 4.711834 2.194401 2.262210 0.000000 3.203481 6.094924 1.424202 1.419855 2.498362 3.285847 4.377011 0.000000 4.387361 7.536781 1.453262 2.308887 4.665322 5.185035 6.651438 2.335735 0.000000 5.217406 7.810962 2.292488 1.441401 4.124742 4.257738 6.027002 2.311435 1.521076 0.000000 3.435159 6.821620 2.380408 2.429135 1.453560 2.467333 3.604774 1.547360 3.468078 3.234382 0.000000 2.781276 4.562905 2.459389 2.403024 2.961177 3.863641 4.191527 1.533249 3.353068 3.517521 2.560161 0.000000 4.706311 7.023372 2.457069 3.092067 5.648938 6.195516 7.406802 3.174335 1.526120 2.570464 4.592618 3.573074 0.000000 6.204314 8.223261 3.815658 4.121775 6.930179 7.295022 8.694617 4.535134 2.540203 3.238824 5.896200 5.019782 1.529808 0.000000 1.766361 4.011899 3.048222 3.728589 3.697138 4.837008 4.683714 2.586629 4.166610 4.684979 3.259798 1.400929 4.239636 5.747218 0.000000 4.048483 4.014986 3.605614 2.698245 3.479864 4.006777 4.154451 2.531293 4.128135 3.958858 3.534312 1.398669 4.078210 5.325428 2.387354 0.000000 2.680357 2.719101 4.384009 4.834732 4.681381 5.742688 5.126749 3.868812 5.375872 5.870765 4.526667 2.443639 5.172884 6.603529 1.392878 2.775600 0.000000 4.543759 2.729581 4.794215 4.080895 4.504770 5.047997 4.635275 3.830676 5.347027 5.301077 4.727927 2.443082 5.043153 6.238522 2.780034 1.389852 2.421260 0.000000 4.239659 5.895974 4.567328 4.019478 1.344977 2.210289 1.326241 3.362099 5.675078 5.280234 2.515098 3.227820 6.466753 7.837440 3.597112 3.582474 4.249800 4.232124 0.000000 3.982595 1.761523 5.086940 4.953307 5.004415 5.814094 5.090585 4.333468 5.856037 6.106546 5.114791 2.801410 5.504277 6.806381 2.391925 2.387660 1.388018 1.388138 4.517414 0.000000 6.123564 7.112328 5.592336 4.226160 2.095213 1.321056 1.362751 4.261429 6.328368 5.434740 3.495824 4.441543 7.196850 8.336783 5.264744 4.328850 5.905755 5.070980 2.098805 5.803826 0.000000 4.870078 8.506216 2.048660 3.234654 5.343081 5.862376 7.437579 3.189617 1.091334 2.178784 4.028242 4.314842 2.168744 2.746867 4.982753 5.191942 6.232784 6.404683 6.416066 6.833622 7.078640 0.000000 6.113782 8.126751 3.251364 2.053598 4.931034 4.865868 6.650235 3.203020 2.207142 1.088612 4.217384 4.166267 2.729792 2.941596 5.399323 4.298292 6.457459 5.556885 6.044576 6.503505 5.961047 2.799109 0.000000 5.646451 8.662782 2.731621 2.088321 4.112856 4.119108 6.113482 2.796193 2.175958 1.093874 3.207669 4.216548 3.489244 4.036516 5.335227 4.766012 6.604415 6.146108 5.395087 6.927489 5.395209 2.395573 1.789401 0.000000 2.751604 6.823643 2.593901 3.359999 2.069119 3.297791 3.948721 2.174765 3.923136 4.044999 1.087605 2.868900 4.989244 6.374013 3.081885 4.054301 4.340100 5.083742 2.692019 5.180622 4.141461 4.350271 5.081045 4.017031 0.000000 4.272171 7.865620 2.625502 2.597553 2.077974 2.618198 4.243570 2.150202 3.421138 2.994995 1.088604 3.477289 4.774676 5.901587 4.262446 4.377562 5.570216 5.656896 3.324995 6.140865 3.840910 3.763247 3.993156 2.610308 1.772358 0.000000 4.657656 6.150218 2.748823 2.782759 5.341133 5.838684 6.868126 2.978788 2.148552 2.726558 4.513599 3.007969 1.094746 2.171117 3.792327 3.206258 4.561533 4.084641 6.031104 4.667836 6.702602 3.061664 2.765309 3.787651 4.998754 4.868586 0.000000 4.235142 6.858027 2.600966 3.848535 6.032151 6.770646 7.775889 3.545365 2.129746 3.463624 4.893536 3.735663 1.094151 2.163349 4.033002 4.428416 4.894895 5.234138 6.726529 5.418709 7.733648 2.525173 3.782861 4.288019 5.060699 5.179167 1.760672 0.000000 6.652422 8.125612 4.615668 4.910417 7.696811 8.093775 9.334372 5.276663 3.487071 4.207689 6.721887 5.495497 2.171205 1.092981 6.103974 5.661340 6.768576 6.371573 8.496108 6.876189 9.052854 3.754142 3.837391 5.076965 7.159897 6.837495 2.514079 2.498470 0.000000 6.527975 9.095575 4.087196 4.742224 7.427357 7.828476 9.330984 5.045361 2.794321 3.651484 6.262266 5.707987 2.177003 1.094637 6.346484 6.194090 7.293432 7.162763 8.404185 7.646109 8.953231 2.553291 3.480182 4.221343 6.653270 6.137438 3.083704 2.522156 1.768431 0.000000 6.827216 8.578176 4.203063 3.943332 6.898278 7.057070 8.606784 4.683518 2.827554 2.979914 5.992068 5.274594 2.184020 1.093790 6.210237 5.397426 7.084388 6.376761 7.877670 7.140365 8.096870 3.104841 2.345642 3.732771 6.628964 5.901223 2.533957 3.082432 1.765284 1.768981 0.000000 4.917381 4.862382 3.847664 2.284100 3.532536 3.694164 4.230833 2.698088 4.081404 3.546713 3.685675 2.139747 4.112772 5.163431 3.368620 1.080530 3.856108 2.133001 3.869036 3.364329 4.076429 5.155356 3.695140 4.337037 4.440167 4.331749 3.223254 4.706114 5.560928 6.070305 5.016662 0.000000 2.783247 2.861278 5.077839 5.813539 5.466910 6.612507 5.827842 4.738422 6.136879 6.777303 5.267953 3.419978 5.903663 7.327607 2.153222 3.856967 1.081372 3.402170 4.924975 2.153327 6.732505 6.900224 7.409077 7.476575 4.890004 6.307674 5.391354 5.459131 7.438307 7.944155 7.908278 4.937478 0.000000 5.625425 2.880153 5.698565 4.676055 5.194859 5.512986 5.041428 4.682934 6.092980 5.885450 5.571841 3.419403 5.702855 6.738142 3.861943 2.151824 3.403074 1.081933 4.895435 2.154534 5.387875 7.175197 5.974599 6.747230 6.028273 6.442082 4.665521 5.993952 6.790045 7.732290 6.757076 2.461424 4.298536 0.000000 3.550403 5.418886 4.595954 4.515698 2.130518 3.236767 2.153269 3.570757 5.856499 5.734520 2.833728 3.171473 6.544985 8.001498 3.097718 3.721127 3.627239 4.174988 1.078417 4.119156 3.156438 6.572213 6.560121 5.926994 2.619782 3.777977 6.134171 6.629872 8.597819 8.542892 8.183191 4.276224 4.128739 4.961017 0.000000 7.188590 7.778517 6.516303 4.931098 3.135541 2.099587 2.153738 5.179710 7.121608 6.079255 4.484729 5.368845 7.969017 9.007577 6.256288 5.074953 6.824976 5.739250 3.140391 6.578002 1.078833 7.870912 6.472353 5.997543 5.184234 4.703433 7.437356 8.586499 9.716192 9.650543 8.660245 4.669039 7.671893 5.882682 4.169504 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2855652 0.2291639 0.1686809 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= 585 585 585 585 585 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 2035.1752516413 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 -0.0446458631 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 2030.5706569658 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 -0.0445786740 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2039.8478884830 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 -0.0451407114 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 2036.9401246710 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 -0.0449404212 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2038.9790295918 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 -0.0450817657 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 2037.2533784188 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 -0.0449666860 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 2037.3951133463 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 -0.0449765828 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 2037.0969272070 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 -0.0449579472 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 2036.6943327843 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 -0.0449341990 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 2036.3979497920 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 -0.0449125505 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 2036.2619218306 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 -0.0448986513 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 2036.2332058524 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 -0.0448919262 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= 2.63D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.85D-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= 585 585 585 585 585 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.44300132444 -1777.64338388428 -0.200382559837 -1777.90646321013 -0.263079325853 -1777.92045064736 -0.013987437234 -1777.93113425743 -0.010683610064 -1777.93147787316 -0.000343615735 -1777.93151658656 -0.000038713398 -1777.93151919971 -0.000002613154 -1777.93151944172 -0.000000242010 -1777.93151946790 -0.000000026178 -1777.93151947043 -0.000000002526 -1777.93151947103 -0.000000000606 -1777.93151947083 0.000000000207 -1777.93151947108 -0.000000000256 -1777.93151947101 0.000000000072 -1777.93151947 15 1.772912240028e+03 -8.297561176705e+03 2.690758866757e+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. -1.79355481e+00 -1.25461126e+00 1.20948072e-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 -0.004517344 0.001823753 -0.015064628 0.013259361 0.008005185 0.001968857 -0.004661716 0.003618409 -0.014299043 0.004568498 -0.006337697 0.012964658 -0.002593630 0.007161454 -0.009415064 -0.013864107 -0.008621428 0.009451022 0.014318189 -0.004537266 0.002993679 0.012051284 -0.002498866 -0.004706023 -0.010388519 0.003183836 0.005906833 -0.012775494 -0.001202042 0.004681622 -0.005725533 -0.000864248 -0.008141483 0.000135745 0.000785810 0.001450398 0.002046530 0.003250207 0.000964219 -0.002733742 0.001697486 0.002636916 0.003204869 -0.000581145 0.005547585 -0.001014982 -0.002260005 0.004268059 0.002075486 0.003167352 -0.003446297 0.001370986 -0.001057210 0.004863492 0.005210291 0.010541958 -0.012919350 -0.006911474 -0.004167329 -0.001315491 0.006011265 -0.012223451 0.012002153 0.000612867 -0.000200998 -0.000684566 0.001148393 0.000530448 -0.000099176 0.001182178 -0.000888741 -0.001765141 0.000433675 0.001436683 0.000882020 -0.001158652 0.001336839 0.002517805 0.001214394 -0.001916641 -0.000338603 0.000301312 -0.000099767 -0.001938339 0.000518767 0.002305628 0.000673025 -0.001754974 -0.000166926 -0.001569562 0.000156188 -0.001500926 0.001124110 -0.001557823 -0.000813967 -0.000433093 0.000192131 0.000281469 -0.000254857 0.000890128 0.000254439 0.000730884 -0.001319594 0.000858067 0.000247497 0.000075047 -0.000300371 0.000515884 0.015064628 0.005461314 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1777.93654723448 -1777.93655871525 -0.000011480771 -1777.93655874242 -0.000000027163 -1777.93655886602 -0.000000123600 -1777.93655887440 -0.000000008385 -1777.93655887570 -0.000000001304 -1777.93655887590 -0.000000000191 -1777.93655887593 -0.000000000035 -1777.93655887590 0.000000000035 -1777.93655887617 -0.000000000271 -1777.93655888 10 1.772209522544e+03 -8.257566991974e+03 2.671226220584e+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) PT130387.700S Wed Jul 21 15:38:57 2021 -1.95843219e+00 -1.24305209e+00 7.67584918e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1777.9365589 1.836E-9 8.933E-6 3.6810526,-9.3986069,5.7175543,3.1006583,-3.2888228,2.7563692 C01 [X(C14H15Cl2N3O2)] -2.1105742 0.9469233 0.1879885 -0.000010482 0.000007659 -0.000007632 0.000007605 0.000006140 0.000002252 -0.000005282 0.000002632 -0.000004702 0.000007601 0.000008765 0.000006099 0.000024927 0.000002698 -0.000012184 0.000017429 0.000009392 0.000024718 -0.000003296 0.000000948 0.000013115 -0.000020608 -0.000008145 0.000017371 0.000010296 -0.000005157 -0.000001415 0.000006200 0.000006195 -0.000000051 0.000012152 -0.000007818 0.000010679 -0.000003371 -0.000017633 -0.000017987 0.000000710 -0.000009951 -0.000003813 0.000000959 -0.000000948 -0.000006018 -0.000003603 -0.000017984 0.000004109 0.000003096 0.000004968 0.000009619 0.000012101 0.000014064 -0.000004672 0.000000744 -0.000000540 0.000003029 -0.000030345 -0.000014632 0.000005625 -0.000003866 0.000002597 -0.000004036 -0.000013217 0.000010989 -0.000030384 -0.000001585 0.000006720 -0.000001407 -0.000000519 -0.000010430 0.000002098 -0.000003192 -0.000002919 -0.000000646 0.000005831 0.000006116 0.000002744 -0.000005257 -0.000001273 -0.000016319 0.000000360 0.000005449 0.000001069 0.000000110 0.000002394 -0.000000142 0.000000079 0.000002266 0.000003214 -0.000003558 0.000001647 0.000000761 -0.000002311 -0.000001308 0.000003320 0.000002633 -0.000001470 0.000001202 -0.000001996 -0.000001485 -0.000002200 0.000000054 -0.000001157 0.000000848 -0.000001040 0.000002451 -0.000002050 0.000000640 -0.000001240 0.000003787 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 CONF37 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 CONF37 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/CONF37/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 1.7664 1.7615 1.4242 1.4533 1.4199 1.4414 1.3631 1.4536 1.345 1.3211 1.3262 1.3628 1.5474 1.5332 1.5211 1.5261 1.0913 1.0886 1.0939 1.0876 1.0886 1.4009 1.3987 1.5298 1.0947 1.0942 1.093 1.0946 1.0938 1.3929 1.3899 1.0805 1.388 1.0814 1.3881 1.0819 1.0784 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 36 108.5271 107.7684 122.2919 109.4095 127.9381 102.6191 102.6075 106.6944 106.3898 112.4729 109.8271 108.8632 112.414 100.8189 111.0908 106.3707 115.0339 111.9762 110.8097 102.3738 107.708 110.1616 114.4882 111.5916 110.1476 112.6821 108.1617 108.8039 110.022 108.0524 109.061 123.5976 119.3207 117.0238 112.4521 109.0164 107.5965 110.5355 109.9567 107.0979 110.6478 111.0103 111.6239 107.8763 107.6574 107.8671 122.4138 115.5746 122.0099 122.3556 118.7685 118.8759 118.6617 120.455 120.8831 118.5191 120.5372 120.9437 110.4682 122.6995 126.8295 118.909 119.6689 121.4218 114.8888 121.7329 123.3769 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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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-67.8006 173.2295 -50.8103 132.0418 -168.8348 14.0172 69.2513 -107.8967 36.4009 152.6393 -81.3946 -83.1761 33.0622 159.0283 149.1411 -94.6206 31.3455 171.0484 -66.0028 49.8174 -75.2379 47.7109 163.5311 53.0303 175.9791 -68.2007 1.2195 -178.2969 178.4281 -1.0884 178.0865 -1.9526 0.7531 -179.286 -178.3651 -58.6212 61.7628 59.5428 179.2868 -60.3293 -58.4937 61.2503 -178.3657 -178.8237 1.0248 0.7238 -179.4278 -0.0627 -179.9984 179.9765 0.0408 179.8627 0.0179 0.015 -179.8299 179.8168 -0.3395 -0.2478 179.5959 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00190 0.00240 0.00297 0.00418 0.00604 0.00649 0.00799 0.01130 0.01237 0.01666 0.01794 0.02070 0.02394 0.02459 0.02524 0.02688 0.02991 0.03414 0.03676 0.03758 0.03934 0.04203 0.04281 0.04465 0.04487 0.04540 0.05174 0.05766 0.05823 0.05942 0.06487 0.06748 0.06960 0.07251 0.08309 0.08826 0.09153 0.09653 0.10557 0.10921 0.11267 0.11300 0.11804 0.12015 0.12039 0.12266 0.12406 0.13703 0.14667 0.14837 0.15393 0.15552 0.16076 0.18262 0.18742 0.19319 0.19629 0.20774 0.21447 0.21697 0.22642 0.23005 0.23849 0.24218 0.25254 0.25321 0.25852 0.26449 0.27594 0.28598 0.29176 0.30047 0.30716 0.31993 0.32708 0.33004 0.33215 0.33383 0.33603 0.33773 0.34164 0.34292 0.34736 0.34929 0.35148 0.35835 0.36274 0.36403 0.36662 0.37022 0.37469 0.38425 0.38981 0.41467 0.42103 0.42920 0.45618 0.46477 0.48781 0.50419 0.54896 0.58154 Angle between quadratic step and forces= 69.60 degrees. 1 2 0.00103846 0.00000095 0.00000070 0.00000001 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 3.33794 3.32880 2.69135 2.74627 2.68314 2.72385 2.57582 2.74683 2.54164 2.49643 2.50623 2.57523 2.92409 2.89742 2.87442 2.88395 2.06232 2.05718 2.06712 2.05527 2.05716 2.64737 2.64310 2.89092 2.06877 2.06765 2.06544 2.06856 2.06696 2.63216 2.62644 2.04191 2.62297 2.04350 2.62320 2.04456 2.03791 2.03870 1.89416 1.88091 2.13440 1.90956 2.23294 1.79104 1.79084 1.86217 1.85685 1.96302 1.91684 1.90002 1.96200 1.75962 1.93890 1.85652 2.00772 1.95435 1.93399 1.78676 1.87986 1.92268 1.99820 1.94764 1.92244 1.96667 1.88778 1.89899 1.92025 1.88587 1.90347 2.15719 2.08254 2.04245 1.96266 1.90269 1.87791 1.92921 1.91911 1.86921 1.93117 1.93750 1.94820 1.88280 1.87898 1.88264 2.13652 2.01716 2.12948 2.13551 2.07290 2.07478 2.07104 2.10234 2.10981 2.06855 2.10377 2.11087 1.92803 2.14151 2.21359 2.07535 2.08862 2.11921 2.00519 2.12464 2.15333 0.19197 2.23774 -1.89016 -0.51340 1.62243 -2.55458 0.24044 -1.76522 2.36299 -0.55115 -2.66356 1.52245 -3.04353 -0.01342 1.48287 -2.67370 -0.60820 -1.52529 0.60133 2.66684 0.01531 -3.13632 3.03737 -0.11425 0.00761 -3.12661 -0.00986 -3.14090 0.00113 3.13522 3.08073 0.97259 -1.10383 -1.19341 2.98163 0.90521 0.92480 -1.18334 3.02343 -0.88681 2.30456 -2.94672 0.24465 1.20866 -1.88315 0.63532 2.66406 -1.42060 -1.45170 0.57704 2.77557 2.60300 -1.65144 0.54708 2.98536 -1.15197 0.86948 -1.31315 0.83271 2.85416 0.92555 3.07141 -1.19033 0.02128 -3.11187 3.11416 -0.01900 3.10820 -0.03408 0.01314 -3.12913 -3.11306 -1.02313 1.07796 1.03922 3.12914 -1.05294 -1.02091 1.06902 -3.11307 -3.12106 0.01789 0.01263 -3.13161 -0.00109 -3.14156 3.14118 0.00071 3.13920 0.00031 0.00026 -3.13862 3.13839 -0.00593 -0.00432 3.13454 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00003 -0.00002 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 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 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -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 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 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 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00005 0.00004 -0.00002 -0.00006 0.00000 0.00000 -0.00006 -0.00008 -0.00004 0.00000 -0.00003 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00002 0.00001 0.00003 -0.00000 0.00004 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00005 0.00000 0.00001 0.00000 -0.00000 0.00002 0.00000 0.00001 0.00001 -0.00000 -0.00010 0.00008 0.00001 -0.00013 -0.00004 -0.00004 0.00000 0.00002 0.00000 0.00019 0.00001 -0.00022 -0.00002 0.00002 0.00001 0.00000 0.00006 -0.00006 -0.00007 -0.00001 0.00002 0.00013 -0.00004 -0.00004 -0.00006 -0.00017 0.00025 -0.00016 0.00021 -0.00007 0.00001 0.00001 -0.00002 -0.00002 0.00005 0.00002 -0.00000 -0.00002 -0.00003 0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00003 0.00002 0.00000 0.00002 -0.00002 -0.00001 -0.00002 0.00003 0.00001 -0.00002 0.00001 0.00002 -0.00004 0.00003 0.00002 -0.00002 -0.00000 0.00004 -0.00003 -0.00001 -0.00048 -0.00025 -0.00050 0.00015 0.00015 0.00009 0.00062 0.00050 0.00064 -0.00052 -0.00063 -0.00059 0.00021 -0.00011 -0.00218 -0.00254 -0.00257 -0.00181 -0.00217 -0.00220 0.00006 0.00012 -0.00026 -0.00021 0.00013 0.00000 0.00001 -0.00004 -0.00009 0.00003 -0.00036 0.00000 0.00005 -0.00025 0.00011 0.00016 -0.00025 0.00012 0.00017 0.00032 0.00024 0.00031 0.00022 0.00020 0.00012 0.00023 0.00024 0.00026 0.00022 0.00023 0.00025 0.00025 0.00026 0.00028 -0.00022 -0.00020 -0.00019 -0.00024 -0.00022 -0.00021 -0.00020 -0.00018 -0.00018 0.00004 -0.00017 0.00012 -0.00009 0.00012 0.00014 0.00004 0.00006 -0.00042 -0.00041 -0.00041 -0.00047 -0.00046 -0.00046 -0.00042 -0.00041 -0.00041 -0.00014 -0.00013 0.00006 0.00006 0.00004 0.00002 0.00002 -0.00001 0.00003 0.00003 0.00003 0.00003 -0.00008 -0.00008 -0.00005 -0.00005 0.00006 0.00005 0.00004 -0.00002 -0.00006 0.00000 0.00000 -0.00006 -0.00008 -0.00004 0.00000 -0.00003 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00002 0.00001 0.00003 -0.00000 0.00004 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00005 0.00000 0.00001 0.00000 -0.00000 0.00002 0.00000 0.00001 0.00001 -0.00000 -0.00010 0.00008 0.00001 -0.00013 -0.00004 -0.00004 0.00000 0.00002 0.00000 0.00019 0.00001 -0.00022 -0.00002 0.00002 0.00001 0.00000 0.00006 -0.00006 -0.00007 -0.00001 0.00002 0.00013 -0.00004 -0.00004 -0.00006 -0.00017 0.00025 -0.00016 0.00021 -0.00007 0.00001 0.00001 -0.00002 -0.00002 0.00005 0.00002 -0.00000 -0.00002 -0.00003 0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00003 0.00002 0.00000 0.00002 -0.00002 -0.00001 -0.00002 0.00003 0.00001 -0.00002 0.00001 0.00002 -0.00004 0.00003 0.00002 -0.00002 -0.00000 0.00004 -0.00003 -0.00001 -0.00048 -0.00025 -0.00050 0.00015 0.00015 0.00009 0.00062 0.00050 0.00064 -0.00052 -0.00063 -0.00059 0.00021 -0.00011 -0.00218 -0.00254 -0.00257 -0.00181 -0.00217 -0.00220 0.00006 0.00012 -0.00026 -0.00021 0.00013 0.00000 0.00001 -0.00004 -0.00009 0.00003 -0.00036 0.00000 0.00005 -0.00025 0.00011 0.00016 -0.00025 0.00012 0.00017 0.00032 0.00024 0.00031 0.00022 0.00020 0.00012 0.00023 0.00024 0.00026 0.00022 0.00023 0.00025 0.00025 0.00026 0.00028 -0.00022 -0.00020 -0.00019 -0.00024 -0.00022 -0.00021 -0.00020 -0.00018 -0.00018 0.00004 -0.00017 0.00012 -0.00009 0.00012 0.00014 0.00004 0.00006 -0.00042 -0.00041 -0.00041 -0.00047 -0.00046 -0.00046 -0.00042 -0.00041 -0.00041 -0.00014 -0.00013 0.00006 0.00006 0.00004 0.00002 0.00002 -0.00001 0.00003 0.00003 0.00003 0.00003 -0.00008 -0.00008 -0.00005 -0.00005 3.33799 3.32884 2.69139 2.74624 2.68308 2.72385 2.57582 2.74677 2.54156 2.49640 2.50623 2.57519 2.92408 2.89742 2.87441 2.88394 2.06233 2.05717 2.06714 2.05528 2.05719 2.64737 2.64314 2.89093 2.06877 2.06765 2.06545 2.06857 2.06698 2.63221 2.62644 2.04191 2.62297 2.04349 2.62322 2.04456 2.03792 2.03871 1.89415 1.88081 2.13447 1.90957 2.23282 1.79101 1.79080 1.86217 1.85688 1.96303 1.91703 1.90003 1.96178 1.75960 1.93892 1.85652 2.00772 1.95442 1.93394 1.78669 1.87985 1.92271 1.99833 1.94760 1.92240 1.96661 1.88761 1.89923 1.92009 1.88608 1.90341 2.15720 2.08255 2.04243 1.96264 1.90274 1.87794 1.92921 1.91908 1.86918 1.93118 1.93752 1.94821 1.88279 1.87896 1.88262 2.13653 2.01713 2.12949 2.13551 2.07292 2.07475 2.07102 2.10232 2.10984 2.06856 2.10375 2.11088 1.92805 2.14147 2.21362 2.07537 2.08860 2.11921 2.00523 2.12461 2.15332 0.19149 2.23749 -1.89066 -0.51325 1.62258 -2.55449 0.24106 -1.76472 2.36362 -0.55167 -2.66419 1.52185 -3.04332 -0.01353 1.48069 -2.67624 -0.61077 -1.52710 0.59916 2.66463 0.01537 -3.13620 3.03711 -0.11446 0.00774 -3.12661 -0.00984 -3.14095 0.00104 3.13526 3.08037 0.97259 -1.10378 -1.19366 2.98174 0.90537 0.92455 -1.18323 3.02359 -0.88648 2.30480 -2.94641 0.24487 1.20887 -1.88303 0.63555 2.66430 -1.42035 -1.45147 0.57728 2.77582 2.60325 -1.65118 0.54736 2.98514 -1.15216 0.86928 -1.31339 0.83250 2.85394 0.92535 3.07123 -1.19050 0.02132 -3.11204 3.11428 -0.01908 3.10831 -0.03394 0.01318 -3.12907 -3.11348 -1.02355 1.07755 1.03875 3.12868 -1.05340 -1.02133 1.06861 -3.11348 -3.12120 0.01775 0.01269 -3.13155 -0.00105 -3.14155 3.14120 0.00071 3.13923 0.00034 0.00029 -3.13860 3.13831 -0.00600 -0.00438 3.13449 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000005 0.006065 0.001038 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.984780e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2036.2332058524 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 -0.0448919262 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.380095 0.000000 3.055034 6.808371 0.000000 4.588297 6.663176 2.281697 0.000000 4.238888 6.584236 3.690857 2.994642 0.000000 5.548489 7.333415 4.523038 3.186407 1.363064 0.000000 5.514305 6.266426 5.690051 4.711834 2.194401 2.262210 0.000000 3.203481 6.094924 1.424202 1.419855 2.498362 3.285847 4.377011 0.000000 4.387361 7.536781 1.453262 2.308887 4.665322 5.185035 6.651438 2.335735 0.000000 5.217406 7.810962 2.292488 1.441401 4.124742 4.257738 6.027002 2.311435 1.521076 0.000000 3.435159 6.821620 2.380408 2.429135 1.453560 2.467333 3.604774 1.547360 3.468078 3.234382 0.000000 2.781276 4.562905 2.459389 2.403024 2.961177 3.863641 4.191527 1.533249 3.353068 3.517521 2.560161 0.000000 4.706311 7.023372 2.457069 3.092067 5.648938 6.195516 7.406802 3.174335 1.526120 2.570464 4.592618 3.573074 0.000000 6.204314 8.223261 3.815658 4.121775 6.930179 7.295022 8.694617 4.535134 2.540203 3.238824 5.896200 5.019782 1.529808 0.000000 1.766361 4.011899 3.048222 3.728589 3.697138 4.837008 4.683714 2.586629 4.166610 4.684979 3.259798 1.400929 4.239636 5.747218 0.000000 4.048483 4.014986 3.605614 2.698245 3.479864 4.006777 4.154451 2.531293 4.128135 3.958858 3.534312 1.398669 4.078210 5.325428 2.387354 0.000000 2.680357 2.719101 4.384009 4.834732 4.681381 5.742688 5.126749 3.868812 5.375872 5.870765 4.526667 2.443639 5.172884 6.603529 1.392878 2.775600 0.000000 4.543759 2.729581 4.794215 4.080895 4.504770 5.047997 4.635275 3.830676 5.347027 5.301077 4.727927 2.443082 5.043153 6.238522 2.780034 1.389852 2.421260 0.000000 4.239659 5.895974 4.567328 4.019478 1.344977 2.210289 1.326241 3.362099 5.675078 5.280234 2.515098 3.227820 6.466753 7.837440 3.597112 3.582474 4.249800 4.232124 0.000000 3.982595 1.761523 5.086940 4.953307 5.004415 5.814094 5.090585 4.333468 5.856037 6.106546 5.114791 2.801410 5.504277 6.806381 2.391925 2.387660 1.388018 1.388138 4.517414 0.000000 6.123564 7.112328 5.592336 4.226160 2.095213 1.321056 1.362751 4.261429 6.328368 5.434740 3.495824 4.441543 7.196850 8.336783 5.264744 4.328850 5.905755 5.070980 2.098805 5.803826 0.000000 4.870078 8.506216 2.048660 3.234654 5.343081 5.862376 7.437579 3.189617 1.091334 2.178784 4.028242 4.314842 2.168744 2.746867 4.982753 5.191942 6.232784 6.404683 6.416066 6.833622 7.078640 0.000000 6.113782 8.126751 3.251364 2.053598 4.931034 4.865868 6.650235 3.203020 2.207142 1.088612 4.217384 4.166267 2.729792 2.941596 5.399323 4.298292 6.457459 5.556885 6.044576 6.503505 5.961047 2.799109 0.000000 5.646451 8.662782 2.731621 2.088321 4.112856 4.119108 6.113482 2.796193 2.175958 1.093874 3.207669 4.216548 3.489244 4.036516 5.335227 4.766012 6.604415 6.146108 5.395087 6.927489 5.395209 2.395573 1.789401 0.000000 2.751604 6.823643 2.593901 3.359999 2.069119 3.297791 3.948721 2.174765 3.923136 4.044999 1.087605 2.868900 4.989244 6.374013 3.081885 4.054301 4.340100 5.083742 2.692019 5.180622 4.141461 4.350271 5.081045 4.017031 0.000000 4.272171 7.865620 2.625502 2.597553 2.077974 2.618198 4.243570 2.150202 3.421138 2.994995 1.088604 3.477289 4.774676 5.901587 4.262446 4.377562 5.570216 5.656896 3.324995 6.140865 3.840910 3.763247 3.993156 2.610308 1.772358 0.000000 4.657656 6.150218 2.748823 2.782759 5.341133 5.838684 6.868126 2.978788 2.148552 2.726558 4.513599 3.007969 1.094746 2.171117 3.792327 3.206258 4.561533 4.084641 6.031104 4.667836 6.702602 3.061664 2.765309 3.787651 4.998754 4.868586 0.000000 4.235142 6.858027 2.600966 3.848535 6.032151 6.770646 7.775889 3.545365 2.129746 3.463624 4.893536 3.735663 1.094151 2.163349 4.033002 4.428416 4.894895 5.234138 6.726529 5.418709 7.733648 2.525173 3.782861 4.288019 5.060699 5.179167 1.760672 0.000000 6.652422 8.125612 4.615668 4.910417 7.696811 8.093775 9.334372 5.276663 3.487071 4.207689 6.721887 5.495497 2.171205 1.092981 6.103974 5.661340 6.768576 6.371573 8.496108 6.876189 9.052854 3.754142 3.837391 5.076965 7.159897 6.837495 2.514079 2.498470 0.000000 6.527975 9.095575 4.087196 4.742224 7.427357 7.828476 9.330984 5.045361 2.794321 3.651484 6.262266 5.707987 2.177003 1.094637 6.346484 6.194090 7.293432 7.162763 8.404185 7.646109 8.953231 2.553291 3.480182 4.221343 6.653270 6.137438 3.083704 2.522156 1.768431 0.000000 6.827216 8.578176 4.203063 3.943332 6.898278 7.057070 8.606784 4.683518 2.827554 2.979914 5.992068 5.274594 2.184020 1.093790 6.210237 5.397426 7.084388 6.376761 7.877670 7.140365 8.096870 3.104841 2.345642 3.732771 6.628964 5.901223 2.533957 3.082432 1.765284 1.768981 0.000000 4.917381 4.862382 3.847664 2.284100 3.532536 3.694164 4.230833 2.698088 4.081404 3.546713 3.685675 2.139747 4.112772 5.163431 3.368620 1.080530 3.856108 2.133001 3.869036 3.364329 4.076429 5.155356 3.695140 4.337037 4.440167 4.331749 3.223254 4.706114 5.560928 6.070305 5.016662 0.000000 2.783247 2.861278 5.077839 5.813539 5.466910 6.612507 5.827842 4.738422 6.136879 6.777303 5.267953 3.419978 5.903663 7.327607 2.153222 3.856967 1.081372 3.402170 4.924975 2.153327 6.732505 6.900224 7.409077 7.476575 4.890004 6.307674 5.391354 5.459131 7.438307 7.944155 7.908278 4.937478 0.000000 5.625425 2.880153 5.698565 4.676055 5.194859 5.512986 5.041428 4.682934 6.092980 5.885450 5.571841 3.419403 5.702855 6.738142 3.861943 2.151824 3.403074 1.081933 4.895435 2.154534 5.387875 7.175197 5.974599 6.747230 6.028273 6.442082 4.665521 5.993952 6.790045 7.732290 6.757076 2.461424 4.298536 0.000000 3.550403 5.418886 4.595954 4.515698 2.130518 3.236767 2.153269 3.570757 5.856499 5.734520 2.833728 3.171473 6.544985 8.001498 3.097718 3.721127 3.627239 4.174988 1.078417 4.119156 3.156438 6.572213 6.560121 5.926994 2.619782 3.777977 6.134171 6.629872 8.597819 8.542892 8.183191 4.276224 4.128739 4.961017 0.000000 7.188590 7.778517 6.516303 4.931098 3.135541 2.099587 2.153738 5.179710 7.121608 6.079255 4.484729 5.368845 7.969017 9.007577 6.256288 5.074953 6.824976 5.739250 3.140391 6.578002 1.078833 7.870912 6.472353 5.997543 5.184234 4.703433 7.437356 8.586499 9.716192 9.650543 8.660245 4.669039 7.671893 5.882682 4.169504 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2855652 0.2291639 0.1686809 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= 2.63D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.85D-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= 585 585 585 585 585 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.93655887598 -1777.93655888 1 1.772209522547e+03 -8.257566989951e+03 2.671226218558e+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. 11121 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= 2.25D+02 5.69D+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= 5.07D+01 1.05D+00. 108 vectors produced by pass 2 Test12= 4.08D-14 1.00D-09 XBig12= 3.85D-01 5.64D-02. 108 vectors produced by pass 3 Test12= 4.08D-14 1.00D-09 XBig12= 2.38D-03 4.46D-03. 108 vectors produced by pass 4 Test12= 4.08D-14 1.00D-09 XBig12= 6.73D-06 2.19D-04. 99 vectors produced by pass 5 Test12= 4.08D-14 1.00D-09 XBig12= 1.40D-08 1.02D-05. 46 vectors produced by pass 6 Test12= 4.08D-14 1.00D-09 XBig12= 2.33D-11 4.21D-07. 3 vectors produced by pass 7 Test12= 4.08D-14 1.00D-09 XBig12= 3.27D-14 2.09D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 688 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 296.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 335.071 -22.563 253.713 -11.905 -20.914 301.848 351.338 -27.032 258.265 -13.971 -26.658 332.761 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT104320.700S Wed Jul 21 17:28:10 2021 -1.95843204e+00 -1.24305221e+00 7.67584047e-02 3.35071151e+02 -2.25626451e+01 2.53712724e+02 -1.19052402e+01 -2.09143709e+01 3.01848069e+02 -5.8712 0.0006 0.0009 0.0016 10.1553 12.6860 22.8693 29.3490 46.0938 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 22.5712 28.7345 45.6253 58.3717 75.9482 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0.000002743 -0.000005257 -0.000001273 -0.000016319 0.000000360 0.000005449 0.000001069 0.000000109 0.000002394 -0.000000142 0.000000079 0.000002267 0.000003214 -0.000003558 0.000001647 0.000000761 -0.000002311 -0.000001308 0.000003320 0.000002632 -0.000001471 0.000001203 -0.000001997 -0.000001485 -0.000002201 0.000000052 -0.000001157 0.000000845 -0.000001040 0.000002451 -0.000002050 0.000000641 -0.000001242 0.000003789 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 21-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/CONF37/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 CONF37 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 2036.2332058524 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 -0.0448919262 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.380095 0.000000 3.055034 6.808371 0.000000 4.588297 6.663176 2.281697 0.000000 4.238888 6.584236 3.690857 2.994642 0.000000 5.548489 7.333415 4.523038 3.186407 1.363064 0.000000 5.514305 6.266426 5.690051 4.711834 2.194401 2.262210 0.000000 3.203481 6.094924 1.424202 1.419855 2.498362 3.285847 4.377011 0.000000 4.387361 7.536781 1.453262 2.308887 4.665322 5.185035 6.651438 2.335735 0.000000 5.217406 7.810962 2.292488 1.441401 4.124742 4.257738 6.027002 2.311435 1.521076 0.000000 3.435159 6.821620 2.380408 2.429135 1.453560 2.467333 3.604774 1.547360 3.468078 3.234382 0.000000 2.781276 4.562905 2.459389 2.403024 2.961177 3.863641 4.191527 1.533249 3.353068 3.517521 2.560161 0.000000 4.706311 7.023372 2.457069 3.092067 5.648938 6.195516 7.406802 3.174335 1.526120 2.570464 4.592618 3.573074 0.000000 6.204314 8.223261 3.815658 4.121775 6.930179 7.295022 8.694617 4.535134 2.540203 3.238824 5.896200 5.019782 1.529808 0.000000 1.766361 4.011899 3.048222 3.728589 3.697138 4.837008 4.683714 2.586629 4.166610 4.684979 3.259798 1.400929 4.239636 5.747218 0.000000 4.048483 4.014986 3.605614 2.698245 3.479864 4.006777 4.154451 2.531293 4.128135 3.958858 3.534312 1.398669 4.078210 5.325428 2.387354 0.000000 2.680357 2.719101 4.384009 4.834732 4.681381 5.742688 5.126749 3.868812 5.375872 5.870765 4.526667 2.443639 5.172884 6.603529 1.392878 2.775600 0.000000 4.543759 2.729581 4.794215 4.080895 4.504770 5.047997 4.635275 3.830676 5.347027 5.301077 4.727927 2.443082 5.043153 6.238522 2.780034 1.389852 2.421260 0.000000 4.239659 5.895974 4.567328 4.019478 1.344977 2.210289 1.326241 3.362099 5.675078 5.280234 2.515098 3.227820 6.466753 7.837440 3.597112 3.582474 4.249800 4.232124 0.000000 3.982595 1.761523 5.086940 4.953307 5.004415 5.814094 5.090585 4.333468 5.856037 6.106546 5.114791 2.801410 5.504277 6.806381 2.391925 2.387660 1.388018 1.388138 4.517414 0.000000 6.123564 7.112328 5.592336 4.226160 2.095213 1.321056 1.362751 4.261429 6.328368 5.434740 3.495824 4.441543 7.196850 8.336783 5.264744 4.328850 5.905755 5.070980 2.098805 5.803826 0.000000 4.870078 8.506216 2.048660 3.234654 5.343081 5.862376 7.437579 3.189617 1.091334 2.178784 4.028242 4.314842 2.168744 2.746867 4.982753 5.191942 6.232784 6.404683 6.416066 6.833622 7.078640 0.000000 6.113782 8.126751 3.251364 2.053598 4.931034 4.865868 6.650235 3.203020 2.207142 1.088612 4.217384 4.166267 2.729792 2.941596 5.399323 4.298292 6.457459 5.556885 6.044576 6.503505 5.961047 2.799109 0.000000 5.646451 8.662782 2.731621 2.088321 4.112856 4.119108 6.113482 2.796193 2.175958 1.093874 3.207669 4.216548 3.489244 4.036516 5.335227 4.766012 6.604415 6.146108 5.395087 6.927489 5.395209 2.395573 1.789401 0.000000 2.751604 6.823643 2.593901 3.359999 2.069119 3.297791 3.948721 2.174765 3.923136 4.044999 1.087605 2.868900 4.989244 6.374013 3.081885 4.054301 4.340100 5.083742 2.692019 5.180622 4.141461 4.350271 5.081045 4.017031 0.000000 4.272171 7.865620 2.625502 2.597553 2.077974 2.618198 4.243570 2.150202 3.421138 2.994995 1.088604 3.477289 4.774676 5.901587 4.262446 4.377562 5.570216 5.656896 3.324995 6.140865 3.840910 3.763247 3.993156 2.610308 1.772358 0.000000 4.657656 6.150218 2.748823 2.782759 5.341133 5.838684 6.868126 2.978788 2.148552 2.726558 4.513599 3.007969 1.094746 2.171117 3.792327 3.206258 4.561533 4.084641 6.031104 4.667836 6.702602 3.061664 2.765309 3.787651 4.998754 4.868586 0.000000 4.235142 6.858027 2.600966 3.848535 6.032151 6.770646 7.775889 3.545365 2.129746 3.463624 4.893536 3.735663 1.094151 2.163349 4.033002 4.428416 4.894895 5.234138 6.726529 5.418709 7.733648 2.525173 3.782861 4.288019 5.060699 5.179167 1.760672 0.000000 6.652422 8.125612 4.615668 4.910417 7.696811 8.093775 9.334372 5.276663 3.487071 4.207689 6.721887 5.495497 2.171205 1.092981 6.103974 5.661340 6.768576 6.371573 8.496108 6.876189 9.052854 3.754142 3.837391 5.076965 7.159897 6.837495 2.514079 2.498470 0.000000 6.527975 9.095575 4.087196 4.742224 7.427357 7.828476 9.330984 5.045361 2.794321 3.651484 6.262266 5.707987 2.177003 1.094637 6.346484 6.194090 7.293432 7.162763 8.404185 7.646109 8.953231 2.553291 3.480182 4.221343 6.653270 6.137438 3.083704 2.522156 1.768431 0.000000 6.827216 8.578176 4.203063 3.943332 6.898278 7.057070 8.606784 4.683518 2.827554 2.979914 5.992068 5.274594 2.184020 1.093790 6.210237 5.397426 7.084388 6.376761 7.877670 7.140365 8.096870 3.104841 2.345642 3.732771 6.628964 5.901223 2.533957 3.082432 1.765284 1.768981 0.000000 4.917381 4.862382 3.847664 2.284100 3.532536 3.694164 4.230833 2.698088 4.081404 3.546713 3.685675 2.139747 4.112772 5.163431 3.368620 1.080530 3.856108 2.133001 3.869036 3.364329 4.076429 5.155356 3.695140 4.337037 4.440167 4.331749 3.223254 4.706114 5.560928 6.070305 5.016662 0.000000 2.783247 2.861278 5.077839 5.813539 5.466910 6.612507 5.827842 4.738422 6.136879 6.777303 5.267953 3.419978 5.903663 7.327607 2.153222 3.856967 1.081372 3.402170 4.924975 2.153327 6.732505 6.900224 7.409077 7.476575 4.890004 6.307674 5.391354 5.459131 7.438307 7.944155 7.908278 4.937478 0.000000 5.625425 2.880153 5.698565 4.676055 5.194859 5.512986 5.041428 4.682934 6.092980 5.885450 5.571841 3.419403 5.702855 6.738142 3.861943 2.151824 3.403074 1.081933 4.895435 2.154534 5.387875 7.175197 5.974599 6.747230 6.028273 6.442082 4.665521 5.993952 6.790045 7.732290 6.757076 2.461424 4.298536 0.000000 3.550403 5.418886 4.595954 4.515698 2.130518 3.236767 2.153269 3.570757 5.856499 5.734520 2.833728 3.171473 6.544985 8.001498 3.097718 3.721127 3.627239 4.174988 1.078417 4.119156 3.156438 6.572213 6.560121 5.926994 2.619782 3.777977 6.134171 6.629872 8.597819 8.542892 8.183191 4.276224 4.128739 4.961017 0.000000 7.188590 7.778517 6.516303 4.931098 3.135541 2.099587 2.153738 5.179710 7.121608 6.079255 4.484729 5.368845 7.969017 9.007577 6.256288 5.074953 6.824976 5.739250 3.140391 6.578002 1.078833 7.870912 6.472353 5.997543 5.184234 4.703433 7.437356 8.586499 9.716192 9.650543 8.660245 4.669039 7.671893 5.882682 4.169504 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2855652 0.2291639 0.1686809 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= 2.63D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.85D-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= 585 585 585 585 585 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.93655887593 -1777.93655888 1 1.772209522665e+03 -8.257566990533e+03 2.671226219022e+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. PT1143S Wed Jul 21 17:29:31 2021 GINC-COPERNICIO PAULAPLA 21-Jul-2021 0 Wavefunction etaconazole_RR CONF37 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.9365589 RMSD=1.336e-09 Dipole=-2.1105743,0.9469232,0.1879885 Quadrupole=3.6810523,-9.3986067,5.7175543,3.1006578,-3.2888232,2.756369 PG=C01 [X(C14H15Cl2N3O2)] 0 -0.039284225 1.0257284398 -2.6291295955 0 3.9086422469 2.6185066478 0.6606055812 0 -2.284954045 0.1654184297 -0.7449671919 0 -1.7075513021 -0.930519697 1.1711924566 0 0.1084195963 -2.6329811047 -0.4936671524 0 -0.038918679 -3.5595477455 0.4951252991 0 2.1402059782 -3.3481145101 -0.0743530318 0 -1.2336855336 -0.5600264459 -0.1149542609 0 -3.3015932877 0.4628222663 0.250003787 0 -3.133224408 -0.7192255178 1.1923871984 0 -1.0014057059 -1.8262167366 -0.9735178226 0 0.0402657103 0.2773624493 0.0483911743 0 -3.0669789087 1.8316544278 0.8826946247 0 -4.2319270839 2.2720868356 1.7710799435 0 0.6383793907 0.9910109758 -0.9983022751 0 0.6910494916 0.2999291406 1.2862302615 0 1.8158860297 1.7136003087 -0.8209560175 0 1.8703672353 1.0054876361 1.493802315 0 1.4112575914 -2.5168697549 -0.8068695657 0 2.4172983049 1.7098400731 0.4299973035 0 1.2029174928 -3.9589087806 0.7037922313 0 -4.2597628007 0.4359337459 -0.271723176 0 -3.4231349451 -0.5198649266 2.2225735154 0 -3.6516165631 -1.607695427 0.8202974591 0 -0.7955058905 -1.5449434609 -2.0037480387 0 -1.909678781 -2.4255405224 -0.943361314 0 -2.1352291696 1.8043083766 1.4567709988 0 -2.923650766 2.5510976452 0.0708906874 0 -4.0463194167 3.266401424 2.1852008764 0 -5.1657388242 2.3142773705 1.2014792822 0 -4.3811006289 1.5859480671 2.6097316503 0 0.2604739028 -0.2506753968 2.1102349396 0 2.251008909 2.2631710468 -1.6443672073 0 2.3491731332 1.0026336066 2.4640167678 0 1.7703622551 -1.8366836742 -1.5627622398 0 1.4400330266 -4.7172885325 1.4335291351 Gaussian 16 21-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/CONF37/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 CONF37 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 2036.2332058524 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 -0.0448919262 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.380095 0.000000 3.055034 6.808371 0.000000 4.588297 6.663176 2.281697 0.000000 4.238888 6.584236 3.690857 2.994642 0.000000 5.548489 7.333415 4.523038 3.186407 1.363064 0.000000 5.514305 6.266426 5.690051 4.711834 2.194401 2.262210 0.000000 3.203481 6.094924 1.424202 1.419855 2.498362 3.285847 4.377011 0.000000 4.387361 7.536781 1.453262 2.308887 4.665322 5.185035 6.651438 2.335735 0.000000 5.217406 7.810962 2.292488 1.441401 4.124742 4.257738 6.027002 2.311435 1.521076 0.000000 3.435159 6.821620 2.380408 2.429135 1.453560 2.467333 3.604774 1.547360 3.468078 3.234382 0.000000 2.781276 4.562905 2.459389 2.403024 2.961177 3.863641 4.191527 1.533249 3.353068 3.517521 2.560161 0.000000 4.706311 7.023372 2.457069 3.092067 5.648938 6.195516 7.406802 3.174335 1.526120 2.570464 4.592618 3.573074 0.000000 6.204314 8.223261 3.815658 4.121775 6.930179 7.295022 8.694617 4.535134 2.540203 3.238824 5.896200 5.019782 1.529808 0.000000 1.766361 4.011899 3.048222 3.728589 3.697138 4.837008 4.683714 2.586629 4.166610 4.684979 3.259798 1.400929 4.239636 5.747218 0.000000 4.048483 4.014986 3.605614 2.698245 3.479864 4.006777 4.154451 2.531293 4.128135 3.958858 3.534312 1.398669 4.078210 5.325428 2.387354 0.000000 2.680357 2.719101 4.384009 4.834732 4.681381 5.742688 5.126749 3.868812 5.375872 5.870765 4.526667 2.443639 5.172884 6.603529 1.392878 2.775600 0.000000 4.543759 2.729581 4.794215 4.080895 4.504770 5.047997 4.635275 3.830676 5.347027 5.301077 4.727927 2.443082 5.043153 6.238522 2.780034 1.389852 2.421260 0.000000 4.239659 5.895974 4.567328 4.019478 1.344977 2.210289 1.326241 3.362099 5.675078 5.280234 2.515098 3.227820 6.466753 7.837440 3.597112 3.582474 4.249800 4.232124 0.000000 3.982595 1.761523 5.086940 4.953307 5.004415 5.814094 5.090585 4.333468 5.856037 6.106546 5.114791 2.801410 5.504277 6.806381 2.391925 2.387660 1.388018 1.388138 4.517414 0.000000 6.123564 7.112328 5.592336 4.226160 2.095213 1.321056 1.362751 4.261429 6.328368 5.434740 3.495824 4.441543 7.196850 8.336783 5.264744 4.328850 5.905755 5.070980 2.098805 5.803826 0.000000 4.870078 8.506216 2.048660 3.234654 5.343081 5.862376 7.437579 3.189617 1.091334 2.178784 4.028242 4.314842 2.168744 2.746867 4.982753 5.191942 6.232784 6.404683 6.416066 6.833622 7.078640 0.000000 6.113782 8.126751 3.251364 2.053598 4.931034 4.865868 6.650235 3.203020 2.207142 1.088612 4.217384 4.166267 2.729792 2.941596 5.399323 4.298292 6.457459 5.556885 6.044576 6.503505 5.961047 2.799109 0.000000 5.646451 8.662782 2.731621 2.088321 4.112856 4.119108 6.113482 2.796193 2.175958 1.093874 3.207669 4.216548 3.489244 4.036516 5.335227 4.766012 6.604415 6.146108 5.395087 6.927489 5.395209 2.395573 1.789401 0.000000 2.751604 6.823643 2.593901 3.359999 2.069119 3.297791 3.948721 2.174765 3.923136 4.044999 1.087605 2.868900 4.989244 6.374013 3.081885 4.054301 4.340100 5.083742 2.692019 5.180622 4.141461 4.350271 5.081045 4.017031 0.000000 4.272171 7.865620 2.625502 2.597553 2.077974 2.618198 4.243570 2.150202 3.421138 2.994995 1.088604 3.477289 4.774676 5.901587 4.262446 4.377562 5.570216 5.656896 3.324995 6.140865 3.840910 3.763247 3.993156 2.610308 1.772358 0.000000 4.657656 6.150218 2.748823 2.782759 5.341133 5.838684 6.868126 2.978788 2.148552 2.726558 4.513599 3.007969 1.094746 2.171117 3.792327 3.206258 4.561533 4.084641 6.031104 4.667836 6.702602 3.061664 2.765309 3.787651 4.998754 4.868586 0.000000 4.235142 6.858027 2.600966 3.848535 6.032151 6.770646 7.775889 3.545365 2.129746 3.463624 4.893536 3.735663 1.094151 2.163349 4.033002 4.428416 4.894895 5.234138 6.726529 5.418709 7.733648 2.525173 3.782861 4.288019 5.060699 5.179167 1.760672 0.000000 6.652422 8.125612 4.615668 4.910417 7.696811 8.093775 9.334372 5.276663 3.487071 4.207689 6.721887 5.495497 2.171205 1.092981 6.103974 5.661340 6.768576 6.371573 8.496108 6.876189 9.052854 3.754142 3.837391 5.076965 7.159897 6.837495 2.514079 2.498470 0.000000 6.527975 9.095575 4.087196 4.742224 7.427357 7.828476 9.330984 5.045361 2.794321 3.651484 6.262266 5.707987 2.177003 1.094637 6.346484 6.194090 7.293432 7.162763 8.404185 7.646109 8.953231 2.553291 3.480182 4.221343 6.653270 6.137438 3.083704 2.522156 1.768431 0.000000 6.827216 8.578176 4.203063 3.943332 6.898278 7.057070 8.606784 4.683518 2.827554 2.979914 5.992068 5.274594 2.184020 1.093790 6.210237 5.397426 7.084388 6.376761 7.877670 7.140365 8.096870 3.104841 2.345642 3.732771 6.628964 5.901223 2.533957 3.082432 1.765284 1.768981 0.000000 4.917381 4.862382 3.847664 2.284100 3.532536 3.694164 4.230833 2.698088 4.081404 3.546713 3.685675 2.139747 4.112772 5.163431 3.368620 1.080530 3.856108 2.133001 3.869036 3.364329 4.076429 5.155356 3.695140 4.337037 4.440167 4.331749 3.223254 4.706114 5.560928 6.070305 5.016662 0.000000 2.783247 2.861278 5.077839 5.813539 5.466910 6.612507 5.827842 4.738422 6.136879 6.777303 5.267953 3.419978 5.903663 7.327607 2.153222 3.856967 1.081372 3.402170 4.924975 2.153327 6.732505 6.900224 7.409077 7.476575 4.890004 6.307674 5.391354 5.459131 7.438307 7.944155 7.908278 4.937478 0.000000 5.625425 2.880153 5.698565 4.676055 5.194859 5.512986 5.041428 4.682934 6.092980 5.885450 5.571841 3.419403 5.702855 6.738142 3.861943 2.151824 3.403074 1.081933 4.895435 2.154534 5.387875 7.175197 5.974599 6.747230 6.028273 6.442082 4.665521 5.993952 6.790045 7.732290 6.757076 2.461424 4.298536 0.000000 3.550403 5.418886 4.595954 4.515698 2.130518 3.236767 2.153269 3.570757 5.856499 5.734520 2.833728 3.171473 6.544985 8.001498 3.097718 3.721127 3.627239 4.174988 1.078417 4.119156 3.156438 6.572213 6.560121 5.926994 2.619782 3.777977 6.134171 6.629872 8.597819 8.542892 8.183191 4.276224 4.128739 4.961017 0.000000 7.188590 7.778517 6.516303 4.931098 3.135541 2.099587 2.153738 5.179710 7.121608 6.079255 4.484729 5.368845 7.969017 9.007577 6.256288 5.074953 6.824976 5.739250 3.140391 6.578002 1.078833 7.870912 6.472353 5.997543 5.184234 4.703433 7.437356 8.586499 9.716192 9.650543 8.660245 4.669039 7.671893 5.882682 4.169504 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2855652 0.2291639 0.1686809 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= 2.63D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.85D-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= 585 585 585 585 585 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.93655887593 -1777.93655888 1 1.772209522665e+03 -8.257566990533e+03 2.671226219022e+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 5.0059 247.67 0.0008 0.000 83 86 -0.29104 84 86 0.34714 85 87 0.53232 -1777.75259365 2 Singlet-A 5.3823 230.36 0.0191 0.000 83 86 0.33722 84 86 0.48723 84 87 0.15448 85 86 -0.31898 85 87 -0.10946 3 Singlet-A 5.4842 226.08 0.0071 0.000 83 86 -0.21775 83 87 0.12881 84 86 -0.18294 84 87 0.58492 85 86 -0.23050 4 Singlet-A 5.5451 223.59 0.1049 0.000 83 87 0.38501 84 86 0.16535 84 87 0.19126 85 86 0.49397 85 87 -0.15927 5 Singlet-A 5.7604 215.24 0.0004 0.000 84 89 0.12528 85 88 -0.27668 85 89 0.62310 6 Singlet-A 5.9320 209.01 0.0024 0.000 82 86 0.69230 7 Singlet-A 5.9933 206.87 0.0547 0.000 83 86 0.12329 83 88 0.13589 83 89 -0.39013 84 88 -0.26877 84 89 0.40741 85 87 0.10441 85 88 -0.10339 85 89 -0.15514 8 Singlet-A 6.0140 206.16 0.1663 0.000 83 86 -0.23824 83 89 -0.14776 84 86 0.11275 84 89 0.20597 85 87 -0.20817 85 88 0.50048 85 89 0.19939 9 Singlet-A 6.0546 204.78 0.0015 0.000 82 87 0.69979 10 Singlet-A 6.0843 203.78 0.1624 0.000 81 86 0.47681 83 87 0.36552 84 87 -0.17979 85 86 -0.18085 85 88 -0.14855 PT50557.500S Wed Jul 21 18:22:28 2021 GINC-COPERNICIO PAULAPLA 21-Jul-2021 0 Electronic spectrum etaconazole_RR CONF37 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.9365589 RMSD=1.997e-09 PG=C01 [X(C14H15Cl2N3O2)] 0 -0.039284225 1.0257284398 -2.6291295955 0 3.9086422469 2.6185066478 0.6606055812 0 -2.284954045 0.1654184297 -0.7449671919 0 -1.7075513021 -0.930519697 1.1711924566 0 0.1084195963 -2.6329811047 -0.4936671524 0 -0.038918679 -3.5595477455 0.4951252991 0 2.1402059782 -3.3481145101 -0.0743530318 0 -1.2336855336 -0.5600264459 -0.1149542609 0 -3.3015932877 0.4628222663 0.250003787 0 -3.133224408 -0.7192255178 1.1923871984 0 -1.0014057059 -1.8262167366 -0.9735178226 0 0.0402657103 0.2773624493 0.0483911743 0 -3.0669789087 1.8316544278 0.8826946247 0 -4.2319270839 2.2720868356 1.7710799435 0 0.6383793907 0.9910109758 -0.9983022751 0 0.6910494916 0.2999291406 1.2862302615 0 1.8158860297 1.7136003087 -0.8209560175 0 1.8703672353 1.0054876361 1.493802315 0 1.4112575914 -2.5168697549 -0.8068695657 0 2.4172983049 1.7098400731 0.4299973035 0 1.2029174928 -3.9589087806 0.7037922313 0 -4.2597628007 0.4359337459 -0.271723176 0 -3.4231349451 -0.5198649266 2.2225735154 0 -3.6516165631 -1.607695427 0.8202974591 0 -0.7955058905 -1.5449434609 -2.0037480387 0 -1.909678781 -2.4255405224 -0.943361314 0 -2.1352291696 1.8043083766 1.4567709988 0 -2.923650766 2.5510976452 0.0708906874 0 -4.0463194167 3.266401424 2.1852008764 0 -5.1657388242 2.3142773705 1.2014792822 0 -4.3811006289 1.5859480671 2.6097316503 0 0.2604739028 -0.2506753968 2.1102349396 0 2.251008909 2.2631710468 -1.6443672073 0 2.3491731332 1.0026336066 2.4640167678 0 1.7703622551 -1.8366836742 -1.5627622398 0 1.4400330266 -4.7172885325 1.4335291351 Gaussian 16 21-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/CONF37/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 CONF37 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 2036.2332058524 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 -0.0448919262 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.380095 0.000000 3.055034 6.808371 0.000000 4.588297 6.663176 2.281697 0.000000 4.238888 6.584236 3.690857 2.994642 0.000000 5.548489 7.333415 4.523038 3.186407 1.363064 0.000000 5.514305 6.266426 5.690051 4.711834 2.194401 2.262210 0.000000 3.203481 6.094924 1.424202 1.419855 2.498362 3.285847 4.377011 0.000000 4.387361 7.536781 1.453262 2.308887 4.665322 5.185035 6.651438 2.335735 0.000000 5.217406 7.810962 2.292488 1.441401 4.124742 4.257738 6.027002 2.311435 1.521076 0.000000 3.435159 6.821620 2.380408 2.429135 1.453560 2.467333 3.604774 1.547360 3.468078 3.234382 0.000000 2.781276 4.562905 2.459389 2.403024 2.961177 3.863641 4.191527 1.533249 3.353068 3.517521 2.560161 0.000000 4.706311 7.023372 2.457069 3.092067 5.648938 6.195516 7.406802 3.174335 1.526120 2.570464 4.592618 3.573074 0.000000 6.204314 8.223261 3.815658 4.121775 6.930179 7.295022 8.694617 4.535134 2.540203 3.238824 5.896200 5.019782 1.529808 0.000000 1.766361 4.011899 3.048222 3.728589 3.697138 4.837008 4.683714 2.586629 4.166610 4.684979 3.259798 1.400929 4.239636 5.747218 0.000000 4.048483 4.014986 3.605614 2.698245 3.479864 4.006777 4.154451 2.531293 4.128135 3.958858 3.534312 1.398669 4.078210 5.325428 2.387354 0.000000 2.680357 2.719101 4.384009 4.834732 4.681381 5.742688 5.126749 3.868812 5.375872 5.870765 4.526667 2.443639 5.172884 6.603529 1.392878 2.775600 0.000000 4.543759 2.729581 4.794215 4.080895 4.504770 5.047997 4.635275 3.830676 5.347027 5.301077 4.727927 2.443082 5.043153 6.238522 2.780034 1.389852 2.421260 0.000000 4.239659 5.895974 4.567328 4.019478 1.344977 2.210289 1.326241 3.362099 5.675078 5.280234 2.515098 3.227820 6.466753 7.837440 3.597112 3.582474 4.249800 4.232124 0.000000 3.982595 1.761523 5.086940 4.953307 5.004415 5.814094 5.090585 4.333468 5.856037 6.106546 5.114791 2.801410 5.504277 6.806381 2.391925 2.387660 1.388018 1.388138 4.517414 0.000000 6.123564 7.112328 5.592336 4.226160 2.095213 1.321056 1.362751 4.261429 6.328368 5.434740 3.495824 4.441543 7.196850 8.336783 5.264744 4.328850 5.905755 5.070980 2.098805 5.803826 0.000000 4.870078 8.506216 2.048660 3.234654 5.343081 5.862376 7.437579 3.189617 1.091334 2.178784 4.028242 4.314842 2.168744 2.746867 4.982753 5.191942 6.232784 6.404683 6.416066 6.833622 7.078640 0.000000 6.113782 8.126751 3.251364 2.053598 4.931034 4.865868 6.650235 3.203020 2.207142 1.088612 4.217384 4.166267 2.729792 2.941596 5.399323 4.298292 6.457459 5.556885 6.044576 6.503505 5.961047 2.799109 0.000000 5.646451 8.662782 2.731621 2.088321 4.112856 4.119108 6.113482 2.796193 2.175958 1.093874 3.207669 4.216548 3.489244 4.036516 5.335227 4.766012 6.604415 6.146108 5.395087 6.927489 5.395209 2.395573 1.789401 0.000000 2.751604 6.823643 2.593901 3.359999 2.069119 3.297791 3.948721 2.174765 3.923136 4.044999 1.087605 2.868900 4.989244 6.374013 3.081885 4.054301 4.340100 5.083742 2.692019 5.180622 4.141461 4.350271 5.081045 4.017031 0.000000 4.272171 7.865620 2.625502 2.597553 2.077974 2.618198 4.243570 2.150202 3.421138 2.994995 1.088604 3.477289 4.774676 5.901587 4.262446 4.377562 5.570216 5.656896 3.324995 6.140865 3.840910 3.763247 3.993156 2.610308 1.772358 0.000000 4.657656 6.150218 2.748823 2.782759 5.341133 5.838684 6.868126 2.978788 2.148552 2.726558 4.513599 3.007969 1.094746 2.171117 3.792327 3.206258 4.561533 4.084641 6.031104 4.667836 6.702602 3.061664 2.765309 3.787651 4.998754 4.868586 0.000000 4.235142 6.858027 2.600966 3.848535 6.032151 6.770646 7.775889 3.545365 2.129746 3.463624 4.893536 3.735663 1.094151 2.163349 4.033002 4.428416 4.894895 5.234138 6.726529 5.418709 7.733648 2.525173 3.782861 4.288019 5.060699 5.179167 1.760672 0.000000 6.652422 8.125612 4.615668 4.910417 7.696811 8.093775 9.334372 5.276663 3.487071 4.207689 6.721887 5.495497 2.171205 1.092981 6.103974 5.661340 6.768576 6.371573 8.496108 6.876189 9.052854 3.754142 3.837391 5.076965 7.159897 6.837495 2.514079 2.498470 0.000000 6.527975 9.095575 4.087196 4.742224 7.427357 7.828476 9.330984 5.045361 2.794321 3.651484 6.262266 5.707987 2.177003 1.094637 6.346484 6.194090 7.293432 7.162763 8.404185 7.646109 8.953231 2.553291 3.480182 4.221343 6.653270 6.137438 3.083704 2.522156 1.768431 0.000000 6.827216 8.578176 4.203063 3.943332 6.898278 7.057070 8.606784 4.683518 2.827554 2.979914 5.992068 5.274594 2.184020 1.093790 6.210237 5.397426 7.084388 6.376761 7.877670 7.140365 8.096870 3.104841 2.345642 3.732771 6.628964 5.901223 2.533957 3.082432 1.765284 1.768981 0.000000 4.917381 4.862382 3.847664 2.284100 3.532536 3.694164 4.230833 2.698088 4.081404 3.546713 3.685675 2.139747 4.112772 5.163431 3.368620 1.080530 3.856108 2.133001 3.869036 3.364329 4.076429 5.155356 3.695140 4.337037 4.440167 4.331749 3.223254 4.706114 5.560928 6.070305 5.016662 0.000000 2.783247 2.861278 5.077839 5.813539 5.466910 6.612507 5.827842 4.738422 6.136879 6.777303 5.267953 3.419978 5.903663 7.327607 2.153222 3.856967 1.081372 3.402170 4.924975 2.153327 6.732505 6.900224 7.409077 7.476575 4.890004 6.307674 5.391354 5.459131 7.438307 7.944155 7.908278 4.937478 0.000000 5.625425 2.880153 5.698565 4.676055 5.194859 5.512986 5.041428 4.682934 6.092980 5.885450 5.571841 3.419403 5.702855 6.738142 3.861943 2.151824 3.403074 1.081933 4.895435 2.154534 5.387875 7.175197 5.974599 6.747230 6.028273 6.442082 4.665521 5.993952 6.790045 7.732290 6.757076 2.461424 4.298536 0.000000 3.550403 5.418886 4.595954 4.515698 2.130518 3.236767 2.153269 3.570757 5.856499 5.734520 2.833728 3.171473 6.544985 8.001498 3.097718 3.721127 3.627239 4.174988 1.078417 4.119156 3.156438 6.572213 6.560121 5.926994 2.619782 3.777977 6.134171 6.629872 8.597819 8.542892 8.183191 4.276224 4.128739 4.961017 0.000000 7.188590 7.778517 6.516303 4.931098 3.135541 2.099587 2.153738 5.179710 7.121608 6.079255 4.484729 5.368845 7.969017 9.007577 6.256288 5.074953 6.824976 5.739250 3.140391 6.578002 1.078833 7.870912 6.472353 5.997543 5.184234 4.703433 7.437356 8.586499 9.716192 9.650543 8.660245 4.669039 7.671893 5.882682 4.169504 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2855652 0.2291639 0.1686809 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= 1.44D-06 NBF= 970 NBsUse= 966 1.00D-06 EigRej= 9.96D-07 NBFU= 966 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1087 1087 1087 1087 1087 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.94066190612 -1778.00445303236 -0.063791126241 -1778.00438973811 0.000063294247 -1778.00491195265 -0.000522214544 -1778.00494615508 -0.000034202421 -1778.00495008055 -0.000003925471 -1778.00495050953 -0.000000428981 -1778.00495054494 -0.000000035416 -1778.00495054995 -0.000000005002 -1778.00495055024 -0.000000000293 -1778.00495055029 -0.000000000054 -1778.00495055010 0.000000000196 -1778.00495055 12 1.771899386011e+03 -8.257683960268e+03 2.671584933736e+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. PT46174.700S Wed Jul 21 19:10:50 2021 GINC-COPERNICIO PAULAPLA 21-Jul-2021 0 Single Point etaconazole_RR CONF37 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1778.0049506 RMSD=4.825e-09 Dipole=-2.0781724,0.9314562,0.1721976 Quadrupole=3.4119255,-9.1668234,5.7548979,2.9477239,-3.130141,2.7061848 PG=C01 [X(C14H15Cl2N3O2)] 0 -0.039284225 1.0257284398 -2.6291295955 0 3.9086422469 2.6185066478 0.6606055812 0 -2.284954045 0.1654184297 -0.7449671919 0 -1.7075513021 -0.930519697 1.1711924566 0 0.1084195963 -2.6329811047 -0.4936671524 0 -0.038918679 -3.5595477455 0.4951252991 0 2.1402059782 -3.3481145101 -0.0743530318 0 -1.2336855336 -0.5600264459 -0.1149542609 0 -3.3015932877 0.4628222663 0.250003787 0 -3.133224408 -0.7192255178 1.1923871984 0 -1.0014057059 -1.8262167366 -0.9735178226 0 0.0402657103 0.2773624493 0.0483911743 0 -3.0669789087 1.8316544278 0.8826946247 0 -4.2319270839 2.2720868356 1.7710799435 0 0.6383793907 0.9910109758 -0.9983022751 0 0.6910494916 0.2999291406 1.2862302615 0 1.8158860297 1.7136003087 -0.8209560175 0 1.8703672353 1.0054876361 1.493802315 0 1.4112575914 -2.5168697549 -0.8068695657 0 2.4172983049 1.7098400731 0.4299973035 0 1.2029174928 -3.9589087806 0.7037922313 0 -4.2597628007 0.4359337459 -0.271723176 0 -3.4231349451 -0.5198649266 2.2225735154 0 -3.6516165631 -1.607695427 0.8202974591 0 -0.7955058905 -1.5449434609 -2.0037480387 0 -1.909678781 -2.4255405224 -0.943361314 0 -2.1352291696 1.8043083766 1.4567709988 0 -2.923650766 2.5510976452 0.0708906874 0 -4.0463194167 3.266401424 2.1852008764 0 -5.1657388242 2.3142773705 1.2014792822 0 -4.3811006289 1.5859480671 2.6097316503 0 0.2604739028 -0.2506753968 2.1102349396 0 2.251008909 2.2631710468 -1.6443672073 0 2.3491731332 1.0026336066 2.4640167678 0 1.7703622551 -1.8366836742 -1.5627622398 0 1.4400330266 -4.7172885325 1.4335291351