Gaussian 16 GINC-BELVIS12 PAULAPLA Optimization etaconazole_RS CONF87 water EM64L-G16RevC.01 27-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 36 36 85 85 568 (5D, 7F) 6-311+G(d,p) 102 102 C1[X(C14H15Cl2N3O2)] C1[X(C14H15Cl2N3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 313.0746999999998 0 1 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2615321/Gau-22753.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2615321/" chk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RS/water/CONF87/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_RS CONF87 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 1.7319 1.7275 1.3913 1.421 1.405 1.4193 1.3361 1.4384 1.3344 1.3064 1.3101 1.3473 1.5359 1.5264 1.5192 1.5125 1.0987 1.0966 1.0897 1.0874 1.0894 1.3944 1.3918 1.5215 1.0922 1.0938 1.0914 1.0895 1.0912 1.387 1.3846 1.0799 1.3833 1.081 1.383 1.0808 1.0781 1.0787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 36 108.7269 109.391 122.3259 109.6502 127.4059 102.3088 101.8757 106.991 109.7071 111.9998 108.541 109.5499 109.9521 101.819 109.7843 109.9842 114.7767 110.2596 109.9182 103.4571 110.4314 109.2126 111.7274 113.3472 108.5664 110.9143 108.7493 108.5439 111.5518 109.3395 107.64 122.8024 120.0548 117.1246 111.7546 109.148 108.9892 109.5273 110.2479 107.0522 112.06 110.6769 111.4971 107.2162 107.68 107.4876 121.9746 116.1463 121.8776 122.2271 119.6511 118.1217 118.9868 120.2618 120.7513 118.826 120.124 121.0499 110.6026 122.9642 126.4134 119.1448 119.9023 120.9525 115.5519 121.4572 122.9879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -20.4041 -137.9612 99.651 30.3397 152.3648 -86.5669 0.496 118.8155 -121.1162 17.7604 -101.9314 138.7519 172.4487 0.8465 -86.0451 36.98 153.814 83.984 -152.9909 -36.1569 -1.1244 -179.6021 -172.1867 9.3357 -0.3303 179.0624 0.8435 179.2563 -0.3114 -179.6937 60.3934 -60.999 -179.9404 -56.1919 -177.5843 63.4743 -176.0094 62.5982 -56.3433 48.6794 -132.9188 167.229 -14.3692 -73.5689 104.833 -28.6552 90.1444 -146.8082 -147.1747 -28.3751 94.6723 88.0519 -153.1486 -30.1011 -179.485 59.2146 -57.3858 -65.5457 173.154 56.5536 59.407 -61.8933 -178.4938 -0.2428 179.29 -178.6886 0.8442 -179.1814 0.963 -0.6907 179.4537 63.1702 -177.207 -57.6133 -175.7494 -56.1266 63.4671 -58.2036 61.4192 -178.9872 179.1479 -0.8011 -0.4106 179.6404 0.1052 -179.7808 179.9629 0.077 179.9952 -0.2142 -0.056 179.7346 -179.8477 0.3632 0.0372 -179.7519 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2021.2691624079 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= 2.37D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.18D-07 NBFU= 565 Berny optimization. local minimum Step number 21 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00208 0.00337 0.00433 0.00517 0.00602 0.00816 0.00944 0.01545 0.01999 0.02189 0.02246 0.02271 0.02282 0.02298 0.02304 0.02309 0.02642 0.02657 0.03377 0.03782 0.03990 0.04435 0.04945 0.04983 0.05321 0.05377 0.05543 0.05556 0.05650 0.05843 0.06152 0.06932 0.08277 0.08393 0.09398 0.09916 0.11119 0.11268 0.11388 0.12110 0.12646 0.15083 0.15781 0.15927 0.15989 0.16001 0.16007 0.16013 0.16024 0.16077 0.17621 0.19209 0.21306 0.22375 0.22426 0.22844 0.23288 0.23949 0.24760 0.25028 0.25839 0.27229 0.27863 0.28344 0.30151 0.30389 0.31115 0.31693 0.32645 0.33860 0.34102 0.34356 0.34560 0.34667 0.34705 0.34837 0.34872 0.34908 0.35132 0.35853 0.35899 0.36059 0.36140 0.36238 0.36855 0.37915 0.39386 0.39918 0.42462 0.43505 0.44275 0.45526 0.47912 0.48351 0.49123 0.50156 0.50301 0.53629 0.55550 0.58946 0.62781 0.68450 -6.87319087e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3.33813 3.32883 2.66721 2.73550 2.69735 2.72671 2.57599 2.74421 2.54006 2.49558 2.50742 2.57551 2.90901 2.90628 2.88030 2.86401 2.07247 2.06841 2.05909 2.05267 2.05876 2.64885 2.64228 2.89292 2.06723 2.06907 2.06741 2.06474 2.06786 2.63145 2.62809 2.04255 2.62385 2.04344 2.62302 2.04476 2.03613 2.03862 1.86652 1.90201 2.13003 1.91059 2.23587 1.79101 1.79132 1.85351 1.92182 1.95407 1.88139 1.91939 1.93079 1.76763 1.90947 1.89676 2.02100 1.92390 1.93514 1.80900 1.90297 1.89895 1.94480 1.97944 1.92376 1.94803 1.88679 1.89925 1.94308 1.88451 1.90136 2.15458 2.08556 2.04301 1.95229 1.89247 1.89159 1.92140 1.92815 1.87585 1.94449 1.92983 1.93926 1.88085 1.88361 1.88343 2.13494 2.01858 2.12967 2.13482 2.06980 2.07855 2.07049 2.10281 2.10989 2.06857 2.10522 2.10940 1.92698 2.14323 2.21286 2.07477 2.08865 2.11976 2.00474 2.12499 2.15344 -0.49921 -2.53152 1.59593 0.63443 2.77647 -1.39156 0.13936 2.19867 -1.97819 0.24887 -1.82424 2.36024 3.04075 0.01383 -1.65617 0.48646 2.54904 1.34789 -2.79266 -0.73008 -0.01576 3.14094 -3.03378 0.12292 -0.00784 3.12810 0.01014 3.13588 -0.00116 -3.13699 0.94920 -1.16094 3.03590 -1.06559 3.10746 1.02111 3.11843 1.00830 -1.07805 0.91183 -2.23980 2.96804 -0.18359 -1.23884 1.89271 -0.52715 1.51690 -2.58334 -2.59024 -0.54619 1.63675 1.47874 -2.76039 -0.57745 -3.12892 1.03222 -0.99901 -1.14603 3.01511 0.98389 1.06252 -1.05953 -3.09075 0.00156 -3.14060 -3.13022 0.01080 -3.14064 0.00630 -0.00845 3.13848 1.08219 -3.10982 -1.01883 -3.09570 -1.00452 1.08647 -1.02663 1.06455 -3.12765 3.13530 -0.00737 -0.00576 3.13476 0.00112 -3.13790 3.13734 -0.00168 3.14065 -0.00211 0.00014 3.14056 -3.13840 0.00437 0.00061 -3.13980 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 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0.00005 0.00006 0.00004 0.00008 0.00009 0.00007 -0.00003 -0.00003 -0.00004 -0.00004 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00003 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00002 3.33816 3.32887 2.66721 2.73555 2.69735 2.72672 2.57601 2.74420 2.54006 2.49558 2.50743 2.57551 2.90898 2.90629 2.88030 2.86400 2.07247 2.06841 2.05909 2.05268 2.05876 2.64885 2.64229 2.89292 2.06723 2.06907 2.06741 2.06474 2.06786 2.63146 2.62809 2.04256 2.62386 2.04344 2.62303 2.04476 2.03614 2.03862 1.86645 1.90201 2.13006 1.91060 2.23585 1.79100 1.79131 1.85350 1.92184 1.95406 1.88135 1.91941 1.93080 1.76764 1.90945 1.89676 2.02099 1.92393 1.93515 1.80899 1.90292 1.89897 1.94481 1.97944 1.92378 1.94799 1.88686 1.89921 1.94313 1.88447 1.90136 2.15458 2.08556 2.04301 1.95226 1.89247 1.89161 1.92141 1.92815 1.87585 1.94449 1.92981 1.93925 1.88086 1.88362 1.88344 2.13492 2.01858 2.12968 2.13482 2.06979 2.07856 2.07048 2.10281 2.10989 2.06856 2.10522 2.10939 1.92699 2.14322 2.21286 2.07477 2.08864 2.11977 2.00475 2.12499 2.15343 -0.49947 -2.53173 1.59570 0.63455 2.77658 -1.39146 0.13967 2.19897 -1.97787 0.24866 -1.82445 2.36004 3.04075 0.01376 -1.65611 0.48661 2.54921 1.34803 -2.79243 -0.72984 -0.01570 3.14093 -3.03379 0.12284 -0.00778 3.12811 0.01012 3.13593 -0.00118 -3.13697 0.94941 -1.16082 3.03601 -1.06536 3.10759 1.02124 3.11865 1.00842 -1.07794 0.91193 -2.23970 2.96814 -0.18348 -1.23877 1.89279 -0.52710 1.51690 -2.58331 -2.59017 -0.54617 1.63680 1.47880 -2.76039 -0.57742 -3.12886 1.03228 -0.99895 -1.14597 3.01517 0.98393 1.06260 -1.05944 -3.09068 0.00153 -3.14063 -3.13026 0.01077 -3.14063 0.00630 -0.00844 3.13849 1.08220 -3.10981 -1.01883 -3.09571 -1.00453 1.08645 -1.02662 1.06456 -3.12765 3.13533 -0.00734 -0.00573 3.13479 0.00113 -3.13789 3.13736 -0.00166 3.14066 -0.00211 0.00014 3.14056 -3.13842 0.00435 0.00059 -3.13982 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.001250 0.000280 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.444822e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 21 15 20 8 9 8 10 6 11 19 21 19 21 11 12 10 13 22 23 24 25 26 15 16 14 27 28 29 30 31 17 18 32 20 33 20 34 35 36 1.7665 1.7615 1.4114 1.4476 1.4274 1.4429 1.3632 1.4522 1.3441 1.3206 1.3269 1.3629 1.5394 1.5379 1.5242 1.5156 1.0967 1.0946 1.0896 1.0862 1.0894 1.4017 1.3982 1.5309 1.0939 1.0949 1.094 1.0926 1.0943 1.3925 1.3907 1.0809 1.3885 1.0813 1.388 1.082 1.0775 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 36 106.9438 108.9771 122.0417 109.4689 128.1062 102.6176 102.6351 106.1984 110.1122 111.9601 107.7958 109.9727 110.626 101.2777 109.4048 108.6766 115.7946 110.2315 110.8756 103.6478 109.0321 108.8016 111.4286 113.4136 110.2236 111.6138 108.1054 108.8193 111.3304 107.9746 108.9399 123.4481 119.4936 117.0559 111.8581 108.4306 108.3802 110.0879 110.4747 107.4782 111.4111 110.571 111.1112 107.7649 107.9229 107.9125 122.3228 115.656 122.0211 122.3162 118.5908 119.0923 118.6303 120.4819 120.8877 118.5201 120.6202 120.8596 110.408 122.7979 126.7877 118.8758 119.6706 121.4535 114.8631 121.7532 123.3829 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -28.6028 -145.0455 91.4403 36.3501 159.0802 -79.7303 7.9849 125.9746 -113.3417 14.2592 -104.5212 135.2318 174.2222 0.7923 -94.8917 27.8722 146.0493 77.2284 -160.0076 -41.8305 -0.903 179.9628 -173.8228 7.043 -0.449 179.2267 0.5812 179.6725 -0.0665 -179.7363 54.3851 -66.5167 173.9445 -61.0539 178.0444 58.5056 178.673 57.7712 -61.7676 52.2441 -128.3312 170.0564 -10.5189 -70.9804 108.4443 -30.2035 86.9121 -148.0145 -148.41 -31.2944 93.7789 84.7256 -158.1587 -33.0854 -179.2739 59.1416 -57.2388 -65.6624 172.7531 56.3727 60.8779 -60.7066 -177.087 0.0893 -179.9432 -179.3484 0.619 -179.9451 0.3608 -0.4842 179.8218 62.0048 -178.1796 -58.3749 -177.3705 -57.5548 62.2499 -58.8215 60.9942 -179.2011 179.6394 -0.4221 -0.3301 179.6084 0.064 -179.7886 179.7566 -0.096 179.9463 -0.1209 0.008 179.9408 -179.8171 0.2506 0.0351 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0437380493 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 5.324854 0.000000 2.958368 6.715239 0.000000 4.514407 6.632988 2.247706 0.000000 4.491362 8.134732 2.850452 2.796225 0.000000 4.636122 8.963954 3.038354 3.720897 1.336098 0.000000 6.565977 10.125774 4.443144 4.004980 2.174244 2.245057 0.000000 3.143984 6.047405 1.391278 1.405018 2.450572 3.225798 4.268248 0.000000 4.175379 7.276456 1.420986 2.307772 3.697681 3.853245 4.753681 2.285674 0.000000 5.094253 7.567467 2.282846 1.419288 3.361380 3.878486 4.056365 2.304909 1.519173 0.000000 3.412084 6.722836 2.394991 2.388649 1.438364 2.430915 3.565106 1.535947 3.519616 3.373991 0.000000 2.738894 4.521365 2.420064 2.395700 3.783713 4.595854 5.715691 1.526427 3.210250 3.398477 2.507821 0.000000 4.963247 8.619550 2.400378 3.625448 4.296148 3.986279 4.906120 3.570288 1.512502 2.553713 4.495671 4.611079 0.000000 6.339519 9.462356 3.755552 4.444760 5.522818 5.279602 5.753516 4.749146 2.511691 3.105899 5.793121 5.696310 1.521528 0.000000 1.731886 3.975022 2.982977 3.705031 4.556681 5.138323 6.639838 2.565267 3.966509 4.544531 3.220921 1.394428 5.173832 6.364465 0.000000 4.001414 3.978170 3.572824 2.714742 4.669212 5.670339 6.400700 2.528886 3.994794 3.807637 3.460590 1.391842 5.495195 6.338225 2.377267 0.000000 2.653338 2.688023 4.313922 4.814775 5.862575 6.499999 7.951961 3.844552 5.147580 5.691146 4.472779 2.431240 6.380030 7.462895 1.386986 2.762212 0.000000 4.496802 2.697953 4.746323 4.091876 5.949874 6.931879 7.748937 3.819910 5.170423 5.114614 4.649144 2.431032 6.647042 7.441080 2.766912 1.384641 2.407107 0.000000 5.751096 8.920338 3.788316 3.025305 1.334389 2.182849 1.310118 3.269223 4.267886 3.478576 2.486225 4.611170 4.815326 5.781817 5.600607 5.211440 6.853792 6.533680 0.000000 3.949503 1.727499 5.029325 4.953442 6.444196 7.273613 8.425760 4.319912 5.642962 5.913098 5.049773 2.793895 7.016834 7.932452 2.386817 2.382533 1.383321 1.382986 7.241830 0.000000 5.918168 10.074679 3.988847 4.272960 2.058181 1.306421 1.347281 4.159802 4.461073 4.207055 3.444500 5.625557 4.369684 5.409645 6.323825 6.559526 7.688151 7.883828 2.063505 8.365740 0.000000 4.236687 6.710850 2.072061 2.800613 4.637007 4.876072 5.808008 2.769666 1.098685 2.161231 4.207262 3.182045 2.151052 2.753956 3.816679 3.781606 4.791490 4.764948 5.230415 5.185419 5.549488 0.000000 5.710841 8.560638 2.809076 2.074524 3.096629 3.454553 3.223927 2.919278 2.178062 1.096636 3.571480 4.242890 2.647707 3.127996 5.364947 4.726395 6.592107 6.076698 2.935312 6.879339 3.464950 3.047866 0.000000 5.879703 7.684044 3.207987 2.054180 4.373445 4.946376 4.880637 3.146923 2.192574 1.089681 4.318444 3.931582 3.129254 3.196993 5.123047 4.007181 6.110761 5.199300 4.324197 6.127710 5.175315 2.390556 1.775102 0.000000 2.753115 6.644076 2.689935 3.341261 2.063186 2.596006 4.213469 2.183703 4.033067 4.223606 1.087377 2.789092 4.873261 6.293863 3.005997 3.932740 4.227259 4.936376 3.298570 5.042943 3.805222 4.655996 4.446699 5.200051 0.000000 4.042542 6.502403 3.325996 2.664580 2.062123 3.268136 3.920887 2.157350 4.323876 3.906862 1.089396 2.706516 5.430060 6.630951 3.515303 3.282233 4.559946 4.378770 2.675554 4.907175 4.100606 4.912198 4.130599 4.704541 1.757019 0.000000 4.618903 8.581884 2.640239 4.357861 4.816249 4.349472 5.640952 3.988509 2.136427 3.475677 4.877872 4.837451 1.092214 2.149171 5.106932 5.854473 6.256333 6.888309 5.542657 7.047611 4.901096 2.483475 3.676107 4.063551 5.028830 5.881871 0.000000 5.227743 9.235796 2.624202 3.750536 3.745019 3.221386 4.055639 3.697038 2.135569 2.770392 4.269467 4.973956 1.093787 2.159476 5.582213 5.929388 6.885275 7.172999 4.183507 7.573716 3.418142 3.049986 2.453913 3.527081 4.648868 5.230509 1.757824 0.000000 6.915852 9.764344 4.111770 4.250004 5.455040 5.352531 5.391432 4.857458 2.814957 2.832129 5.847301 5.894930 2.180254 1.091384 6.760883 6.379184 7.873544 7.544733 5.462129 8.208273 5.289483 3.165902 2.658963 2.729849 6.504989 6.574289 3.071383 2.513622 0.000000 7.004514 10.416837 4.554996 5.432806 6.172796 5.722550 6.206722 5.654886 3.458039 4.102350 6.576041 6.651238 2.161649 1.089501 7.225794 7.373848 8.342144 8.473014 6.427158 8.897439 5.738490 3.739127 3.955757 4.241701 6.997171 7.472244 2.467357 2.512257 1.755565 0.000000 6.427859 9.072762 4.079401 4.731475 6.209058 6.085862 6.652074 5.026999 2.763425 3.466811 6.261123 5.713582 2.173135 1.091173 6.314350 6.232214 7.265191 7.194470 6.531435 7.651112 6.345625 2.553033 3.777993 3.324449 6.743326 7.052396 2.526786 3.075213 1.762137 1.758454 0.000000 4.877674 4.817548 3.846609 2.333727 4.608301 5.710727 6.055932 2.717725 4.019626 3.435461 3.623368 2.142595 5.520436 6.204561 3.363576 1.079938 3.841961 2.119700 4.874741 3.352493 6.417377 3.898798 4.292173 3.465363 4.339396 3.333297 6.063867 5.898182 6.062219 7.270736 6.143894 0.000000 2.765599 2.837234 5.000829 5.787485 6.586411 7.090765 8.719062 4.709850 5.893794 6.596123 5.220795 3.406464 6.993982 8.116116 2.145547 3.843168 1.080971 3.388468 7.669425 2.147379 8.334755 5.520299 7.471646 7.056836 4.786901 5.369393 6.718847 7.502492 8.627365 8.923994 7.896444 4.922930 0.000000 5.577528 2.859360 5.652320 4.689540 6.720666 7.781526 8.382974 4.670688 5.925792 5.689320 5.485118 3.403937 7.420057 8.076715 3.847667 2.141850 3.390343 1.080809 7.150534 2.150053 8.650120 5.476196 6.643832 5.603208 5.869870 5.090713 7.738706 7.964280 8.083269 9.137271 7.776991 2.436158 4.287204 0.000000 6.192485 8.701463 4.298141 2.961728 2.123290 3.208731 2.134364 3.482801 4.687388 3.642542 2.809730 4.628773 5.447514 6.294591 5.752144 4.946099 6.890640 6.222906 1.078081 7.078689 3.120827 5.531066 3.230190 4.299660 3.749638 2.601394 6.244387 4.950706 5.862726 7.037077 6.949484 4.446852 7.783957 6.703870 0.000000 6.569334 10.992723 4.693612 5.216925 3.097271 2.083527 2.135699 5.078054 5.065153 4.959080 4.432424 6.544794 4.659500 5.601426 7.155214 7.538075 8.532503 8.858282 3.104951 9.285493 1.078673 6.155855 4.145604 5.893552 4.667311 5.143531 5.094969 3.604022 5.530769 5.726505 6.610328 7.420769 9.116569 9.650002 4.133300 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4730615 0.1511942 0.1433962 0 0 0 0 0 0 0 0 0 0 0 0 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 5.381331 0.000000 3.075484 6.773942 0.000000 4.601904 6.692889 2.270144 0.000000 4.457136 8.234230 2.836713 2.862943 0.000000 4.559547 9.038917 3.161094 3.933355 1.363157 0.000000 6.512358 10.283178 4.377691 4.117137 2.193431 2.261633 0.000000 3.200769 6.100030 1.411427 1.427377 2.474944 3.344572 4.310205 0.000000 4.260418 7.157737 1.447566 2.333023 3.821728 4.200720 4.873822 2.297488 0.000000 5.188988 7.507441 2.298168 1.442911 3.536402 4.272308 4.275651 2.336431 1.524189 0.000000 3.423017 6.806697 2.419926 2.397953 1.452173 2.463217 3.603318 1.539380 3.587492 3.458736 0.000000 2.780836 4.562725 2.445585 2.429467 3.824076 4.671838 5.792335 1.537939 3.138751 3.373379 2.530396 0.000000 5.062859 8.455428 2.418719 3.668658 4.507057 4.473847 5.089352 3.612900 1.515571 2.574976 4.639625 4.552646 0.000000 6.421768 9.180208 3.788016 4.497254 5.784514 5.844132 6.063903 4.791461 2.523515 3.138573 5.943110 5.605632 1.530868 0.000000 1.766462 4.011360 3.043491 3.753368 4.567182 5.144691 6.669075 2.589685 3.930103 4.547801 3.237866 1.401713 5.138898 6.289282 0.000000 4.048439 4.015787 3.571579 2.726814 4.758385 5.795497 6.555453 2.537266 3.849229 3.711652 3.511615 1.398236 5.350827 6.129950 2.388063 0.000000 2.681323 2.719045 4.367648 4.862492 5.894035 6.508874 8.010948 3.872634 5.072062 5.665151 4.507784 2.444132 6.287761 7.303109 1.392505 2.776847 0.000000 4.544379 2.729544 4.756229 4.110423 6.044136 7.040507 7.913755 3.837112 5.009596 5.009284 4.709881 2.443004 6.465320 7.165503 2.780266 1.390724 2.421959 0.000000 5.726768 9.078104 3.676861 3.029749 1.344144 2.210498 1.326872 3.257712 4.270430 3.544420 2.514893 4.662882 4.871318 5.908347 5.631188 5.331820 6.921095 6.674798 0.000000 3.983588 1.761542 5.056030 4.982710 6.506393 7.325624 8.539584 4.338515 5.507853 5.835377 5.096830 2.801211 6.854843 7.678672 2.391616 2.388340 1.388484 1.388044 7.350850 0.000000 5.844995 10.193067 4.047796 4.493631 2.094915 1.320604 1.362899 4.271706 4.775811 4.608803 3.492704 5.721595 4.812789 5.990749 6.348100 6.722753 7.723398 8.037117 2.099814 8.455634 0.000000 4.227330 6.435100 2.077247 2.791923 4.688559 5.140205 5.914645 2.699390 1.096703 2.163800 4.173290 2.981018 2.164321 2.789950 3.648607 3.491931 4.570568 4.446366 5.205259 4.892380 5.820196 0.000000 5.807439 8.533025 2.787331 2.076074 3.319811 3.923378 3.497349 2.952753 2.177203 1.094555 3.690854 4.238859 2.683075 3.198246 5.384153 4.669285 6.588799 6.010127 3.024599 6.833219 3.957282 3.057588 0.000000 5.949831 7.532507 3.231384 2.069470 4.544711 5.347593 5.158676 3.156356 2.197798 1.089623 4.371576 3.861402 3.144616 3.222575 5.080929 3.835176 6.023567 5.002591 4.419556 5.969721 5.622326 2.406948 1.791616 0.000000 2.727207 6.675709 2.750846 3.352600 2.066178 2.570369 4.233971 2.183123 4.123801 4.318958 1.086226 2.770197 5.062063 6.477835 2.978250 3.937813 4.213923 4.947373 3.331266 5.039496 3.807356 4.622833 4.589345 5.254680 0.000000 4.095467 6.647258 3.337050 2.606522 2.077596 3.280274 3.978789 2.142816 4.336216 3.917806 1.089448 2.752813 5.518847 6.712152 3.574979 3.362301 4.649961 4.484626 2.736779 5.009914 4.143338 4.821956 4.179660 4.672890 1.770589 0.000000 4.682477 8.372507 2.640890 4.382185 4.961903 4.738441 5.742633 3.998313 2.131191 3.487117 4.979684 4.742716 1.093933 2.165782 5.030016 5.680149 6.118806 6.671913 5.547267 6.843278 5.231385 2.481723 3.699917 4.073616 5.180109 5.942953 0.000000 5.366141 9.167303 2.625304 3.795032 4.007944 3.792103 4.241889 3.768715 2.131260 2.784686 4.472666 4.973751 1.094907 2.171404 5.609291 5.858278 6.869848 7.077702 4.255377 7.499166 3.918397 3.053874 2.477016 3.534746 4.916683 5.382253 1.764932 0.000000 6.998901 9.495901 4.130097 4.289934 5.743947 5.954492 5.775419 4.896642 2.809547 2.848702 6.001532 5.809152 2.182488 1.094026 6.693114 6.174141 7.726065 7.275468 5.626350 7.966350 5.943083 3.184578 2.728527 2.736802 6.689451 6.651832 3.082377 2.521682 0.000000 7.096562 10.129482 4.583968 5.486648 6.451357 6.313507 6.519181 5.705341 3.470872 4.133596 6.748514 6.571278 2.170897 1.092616 7.159821 7.176741 8.187545 8.203594 6.559069 8.646760 6.342553 3.779173 4.022710 4.267101 7.216235 7.580874 2.494127 2.522046 1.766390 0.000000 6.464334 8.681781 4.114420 4.777669 6.427175 6.589616 6.945260 5.040274 2.776906 3.501985 6.360095 5.569640 2.178922 1.094265 6.177204 5.954739 7.024646 6.828678 6.639519 7.303609 6.877945 2.594891 3.849603 3.359530 6.860120 7.080108 2.532641 3.084644 1.769500 1.768242 0.000000 4.915390 4.865690 3.806258 2.304853 4.705602 5.864172 6.240328 2.700908 3.841212 3.291092 3.663555 2.137716 5.345731 5.968704 3.368480 1.080872 3.857713 2.136390 5.005952 3.366696 6.617582 3.603395 4.193223 3.238498 4.339662 3.389232 5.868544 5.788494 5.822923 7.046110 5.850467 0.000000 2.785298 2.861051 5.067590 5.840325 6.602304 7.064947 8.749839 4.741585 5.840951 6.585872 5.251728 3.420682 6.921965 7.975126 2.153145 3.858185 1.081344 3.402717 7.721620 2.153771 8.330867 5.331529 7.481139 6.988286 4.773065 5.458596 6.601841 7.505618 8.498517 8.786683 7.673946 4.939053 0.000000 5.626201 2.878640 5.655254 4.705464 6.839480 7.918740 8.592060 4.690829 5.745463 5.564153 5.558124 3.420027 7.207372 7.751465 3.862302 2.153572 3.403249 1.082041 7.327303 2.153661 8.842453 5.142801 6.560539 5.372953 5.891715 5.207735 7.493573 7.841785 7.761730 8.814220 7.354386 2.467432 4.298271 0.000000 6.193818 8.897371 4.111367 2.815721 2.129949 3.236459 2.152642 3.407235 4.526214 3.493698 2.836634 4.663198 5.318803 6.195351 5.793801 5.052910 6.985036 6.373424 1.077476 7.212913 3.156317 5.352450 3.063014 4.170869 3.804464 2.693847 6.097990 4.834906 5.773793 6.943635 6.842131 4.548001 7.873597 6.892160 0.000000 6.478128 11.094618 4.796460 5.479104 3.135333 2.099347 2.153896 5.213446 5.466136 5.437787 4.481095 6.648683 5.234157 6.360187 7.173914 7.709894 8.553312 9.012516 3.141360 9.365798 1.078789 6.523222 4.721023 6.440323 4.661747 5.179103 5.549815 4.244964 6.370781 6.537373 7.311245 7.637695 9.089293 9.845951 4.169249 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4423126 0.1522880 0.1407767 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 581 581 581 581 581 MxSgAt= 36 MxSgA2= 36. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 1996.7088803320 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 -0.0429081086 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 2001.1030283315 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 -0.0433996157 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 2001.2768395322 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 -0.0433349252 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 2000.8220462083 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 -0.0432874659 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 2001.1270929125 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 -0.0432674901 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 2001.0941172034 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 -0.0432082143 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 2000.8248743147 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 -0.0431296306 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 1999.4867313693 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 -0.0428005912 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 2000.0394687524 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 -0.0430326687 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 2000.1244103191 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 -0.0430300583 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 2000.2942835857 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 -0.0430578526 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 1999.0264284760 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 -0.0428095525 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 1999.3146977409 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 -0.0428991305 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 1999.7940054542 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 -0.0429769245 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 2000.1661124056 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 -0.0430275770 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 1999.9576589754 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 -0.0429390326 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 1999.8741124263 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 -0.0429469944 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 1999.8439888020 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 -0.0429436292 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 1999.8209509408 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 -0.0429409036 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 1999.8025128675 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 -0.0429384822 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= 2.43D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 8.30D-07 NBFU= 565 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 581 581 581 581 581 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.44499281454 -1777.64450081127 -0.199507996724 -1777.90760932214 -0.263108510875 -1777.92170100753 -0.014091685385 -1777.93225117213 -0.010550164606 -1777.93259869591 -0.000347523778 -1777.93263727524 -0.000038579326 -1777.93263989910 -0.000002623865 -1777.93264017265 -0.000000273547 -1777.93264019855 -0.000000025904 -1777.93264020132 -0.000000002763 -1777.93264020204 -0.000000000728 -1777.93264020195 0.000000000093 -1777.93264020183 0.000000000118 -1777.93264020198 -0.000000000146 -1777.93264020 15 1.772924414121e+03 -8.228170347268e+03 2.656082403702e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246018410 LenY= 4245670900 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 8.24825419e-01 8.54363471e-01 -1.30502886e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 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 -0.000374907 0.007979160 -0.014067054 0.011161380 -0.010668735 -0.001225735 -0.002217021 0.006063507 -0.013536971 0.002467864 -0.000617835 0.015069905 0.009887002 -0.006371938 0.005299089 0.000208020 0.002577405 -0.018927400 -0.010084872 0.007637138 0.008089843 0.014551065 0.000314428 0.001462269 -0.010898140 -0.007158937 0.000636358 -0.012651541 -0.001634890 0.002645737 0.008885205 0.000964564 -0.000793567 0.000199851 -0.000513452 0.000846396 -0.001055810 0.001738801 -0.002688353 -0.004103951 -0.001437531 0.000773434 0.001597298 -0.003693009 0.005090906 -0.001690164 -0.000485087 0.004824625 0.002828218 -0.001059698 -0.004179448 0.000028590 -0.002239272 0.004544284 0.006818086 -0.005459100 0.013931240 -0.005595216 0.005493692 0.000316982 -0.013430571 0.010982018 -0.006738113 0.001861160 0.000620107 0.000156055 0.001590480 0.000975419 -0.001038594 0.000838450 -0.000932483 0.000057025 -0.001105395 -0.000821622 -0.000936391 -0.001119832 -0.001611347 0.001171964 0.001557684 -0.000448536 -0.001152051 0.000917027 0.000970612 0.000938708 0.000429820 0.000539840 0.002068743 -0.001662390 0.000868801 -0.001488039 0.000755883 -0.002191322 -0.000347509 -0.001496091 0.001396851 -0.000046712 0.000185673 -0.000052407 -0.000424343 0.000647935 -0.000907193 0.000507736 0.000443507 -0.000996292 -0.000474857 -0.000374300 0.000178343 -0.000366165 0.018927400 0.005469426 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1777.93773892024 -1777.93774116386 -0.000002243620 -1777.93774118872 -0.000000024864 -1777.93774119240 -0.000000003678 -1777.93774119429 -0.000000001892 -1777.93774119437 -0.000000000081 -1777.93774119441 -0.000000000035 -1777.93774119442 -0.000000000014 -1777.93774119 8 1.772218983757e+03 -8.184715898772e+03 2.634793358574e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246018410 LenY= 4245670900 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT154613.500S Fri Aug 27 20:01:35 2021 1.00403834e+00 1.39220602e+00 -1.29369780e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1777.9377412 4.057E-9 6.353E-6 5.8650899,-10.0591445,4.1940546,11.6432525,4.1891994,-4.020039 C01 [X(C14H15Cl2N3O2)] -0.2226735 -1.838979 1.0902097 0.000000304 0.000001289 -0.000004759 0.000007510 -0.000010027 0.000011128 0.000010068 0.000007575 -0.000011081 0.000003412 0.000013166 -0.000003089 -0.000006960 -0.000012127 0.000003466 0.000000660 0.000011618 -0.000014655 -0.000002801 0.000002499 -0.000001672 -0.000007863 -0.000003715 0.000007273 -0.000001256 -0.000020007 0.000012347 -0.000012885 0.000002139 -0.000003149 -0.000001813 0.000003476 -0.000010648 -0.000003164 0.000004807 -0.000005208 0.000002637 0.000005705 -0.000003776 0.000001123 -0.000001072 0.000000691 -0.000000611 -0.000008463 0.000017730 -0.000000574 -0.000002645 0.000007516 0.000006128 -0.000005430 -0.000000262 0.000000617 -0.000001767 0.000009215 0.000009310 0.000009742 -0.000008217 -0.000010039 0.000008293 0.000011177 0.000002526 -0.000006476 -0.000011378 0.000000858 -0.000000354 0.000000040 -0.000000804 0.000004348 -0.000001355 -0.000001204 0.000001567 0.000000060 0.000007458 0.000000677 0.000000338 -0.000006184 -0.000001289 0.000001270 0.000003229 -0.000003637 -0.000001639 0.000000152 -0.000004077 -0.000005118 -0.000000192 0.000002266 -0.000001251 0.000002653 -0.000000300 -0.000003193 0.000001432 -0.000001626 0.000000306 -0.000002159 0.000004292 0.000004149 0.000001511 -0.000005100 0.000008469 -0.000002602 0.000001636 0.000008340 -0.000002153 0.000002976 -0.000003053 0.000001678 0.000000041 -0.000010009 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-BELVIS12 PAULAPLA Optimization etaconazole_RS CONF87 water EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization etaconazole_RS CONF87 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RS/water/CONF87/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 21 15 20 8 9 8 10 6 11 19 21 19 21 11 12 10 13 22 23 24 25 26 15 16 14 27 28 29 30 31 17 18 32 20 33 20 34 35 36 1.7665 1.7615 1.4114 1.4476 1.4274 1.4429 1.3632 1.4522 1.3441 1.3206 1.3269 1.3629 1.5394 1.5379 1.5242 1.5156 1.0967 1.0946 1.0896 1.0862 1.0894 1.4017 1.3982 1.5309 1.0939 1.0949 1.094 1.0926 1.0943 1.3925 1.3907 1.0809 1.3885 1.0813 1.388 1.082 1.0775 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 36 106.9438 108.9771 122.0417 109.4689 128.1062 102.6176 102.6351 106.1984 110.1122 111.9601 107.7958 109.9727 110.626 101.2777 109.4048 108.6766 115.7946 110.2315 110.8756 103.6478 109.0321 108.8016 111.4286 113.4136 110.2236 111.6138 108.1054 108.8193 111.3304 107.9746 108.9399 123.4481 119.4936 117.0559 111.8581 108.4306 108.3802 110.0879 110.4747 107.4782 111.4111 110.571 111.1112 107.7649 107.9229 107.9125 122.3228 115.656 122.0211 122.3162 118.5908 119.0923 118.6303 120.4819 120.8877 118.5201 120.6202 120.8596 110.408 122.7979 126.7877 118.8758 119.6706 121.4535 114.8631 121.7532 123.3829 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 9 9 9 8 8 8 10 10 10 8 8 8 11 19 6 6 6 19 19 19 6 6 11 11 5 5 21 21 19 19 3 3 3 4 4 4 12 12 12 3 3 4 4 11 11 3 3 3 13 13 13 22 22 22 3 3 3 10 10 10 22 22 22 8 8 16 16 8 8 15 15 9 9 9 27 27 27 28 28 28 1 1 12 12 12 12 32 32 15 15 33 33 16 16 34 34 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 8 8 8 9 9 9 8 8 8 10 10 10 6 6 11 11 11 11 11 11 19 19 19 19 21 21 19 19 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 4 11 12 10 13 22 3 11 12 9 23 24 21 21 8 25 26 8 25 26 7 35 7 35 7 36 5 35 6 36 5 25 26 5 25 26 5 25 26 15 16 15 16 15 16 4 23 24 4 23 24 4 23 24 14 27 28 14 27 28 14 27 28 1 17 1 17 18 32 18 32 29 30 31 29 30 31 29 30 31 20 33 20 33 20 34 20 34 2 18 2 18 2 17 2 17 -28.6028 -145.0455 91.4403 36.3501 159.0802 -79.7303 7.9849 125.9746 -113.3417 14.2592 -104.5212 135.2318 174.2222 0.7923 -94.8917 27.8722 146.0493 77.2284 -160.0076 -41.8305 -0.903 179.9628 -173.8228 7.043 -0.449 179.2267 0.5812 179.6725 -0.0665 -179.7363 54.3851 -66.5167 173.9445 -61.0539 178.0444 58.5056 178.673 57.7712 -61.7676 52.2441 -128.3312 170.0564 -10.5189 -70.9804 108.4443 -30.2035 86.9121 -148.0145 -148.41 -31.2944 93.7789 84.7256 -158.1587 -33.0854 -179.2739 59.1416 -57.2388 -65.6624 172.7531 56.3727 60.8779 -60.7066 -177.087 0.0893 -179.9432 -179.3484 0.619 -179.9451 0.3608 -0.4842 179.8218 62.0048 -178.1796 -58.3749 -177.3705 -57.5548 62.2499 -58.8215 60.9942 -179.2011 179.6394 -0.4221 -0.3301 179.6084 0.064 -179.7886 179.7566 -0.096 179.9463 -0.1209 0.008 179.9408 -179.8171 0.2506 0.0351 -179.8972 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00147 0.00249 0.00354 0.00412 0.00442 0.00613 0.00708 0.00826 0.01259 0.01723 0.01776 0.02072 0.02387 0.02407 0.02505 0.02753 0.02995 0.03526 0.03592 0.03699 0.03704 0.03853 0.04193 0.04417 0.04506 0.04560 0.04779 0.04953 0.05251 0.05815 0.06126 0.06805 0.07104 0.07281 0.08437 0.08844 0.09197 0.09813 0.10402 0.11080 0.11094 0.11225 0.11567 0.11818 0.11969 0.12068 0.12280 0.13041 0.14042 0.14942 0.15384 0.15807 0.16004 0.17755 0.18176 0.19166 0.19397 0.19946 0.21011 0.21691 0.22447 0.22634 0.23645 0.23929 0.24933 0.25297 0.25353 0.26056 0.28500 0.28768 0.29267 0.29896 0.31060 0.31724 0.32720 0.33024 0.33046 0.33241 0.33451 0.33856 0.34266 0.34391 0.34547 0.34764 0.35248 0.36141 0.36347 0.36485 0.36856 0.37128 0.37557 0.38063 0.38315 0.39885 0.41862 0.42632 0.45268 0.46390 0.48743 0.50261 0.52133 0.54883 Angle between quadratic step and forces= 68.74 degrees. 1 2 0.00044603 0.00000010 0.00000007 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3.33813 3.32883 2.66721 2.73550 2.69735 2.72671 2.57599 2.74421 2.54006 2.49558 2.50742 2.57551 2.90901 2.90628 2.88030 2.86401 2.07247 2.06841 2.05909 2.05267 2.05876 2.64885 2.64228 2.89292 2.06723 2.06907 2.06741 2.06474 2.06786 2.63145 2.62809 2.04255 2.62385 2.04344 2.62302 2.04476 2.03613 2.03862 1.86652 1.90201 2.13003 1.91059 2.23587 1.79101 1.79132 1.85351 1.92182 1.95407 1.88139 1.91939 1.93079 1.76763 1.90947 1.89676 2.02100 1.92390 1.93514 1.80900 1.90297 1.89895 1.94480 1.97944 1.92376 1.94803 1.88679 1.89925 1.94308 1.88451 1.90136 2.15458 2.08556 2.04301 1.95229 1.89247 1.89159 1.92140 1.92815 1.87585 1.94449 1.92983 1.93926 1.88085 1.88361 1.88343 2.13494 2.01858 2.12967 2.13482 2.06980 2.07855 2.07049 2.10281 2.10989 2.06857 2.10522 2.10940 1.92698 2.14323 2.21286 2.07477 2.08865 2.11976 2.00474 2.12499 2.15344 -0.49921 -2.53152 1.59593 0.63443 2.77647 -1.39156 0.13936 2.19867 -1.97819 0.24887 -1.82424 2.36024 3.04075 0.01383 -1.65617 0.48646 2.54904 1.34789 -2.79266 -0.73008 -0.01576 3.14094 -3.03378 0.12292 -0.00784 3.12810 0.01014 3.13588 -0.00116 -3.13699 0.94920 -1.16094 3.03590 -1.06559 3.10746 1.02111 3.11843 1.00830 -1.07805 0.91183 -2.23980 2.96804 -0.18359 -1.23884 1.89271 -0.52715 1.51690 -2.58334 -2.59024 -0.54619 1.63675 1.47874 -2.76039 -0.57745 -3.12892 1.03222 -0.99901 -1.14603 3.01511 0.98389 1.06252 -1.05953 -3.09075 0.00156 -3.14060 -3.13022 0.01080 -3.14064 0.00630 -0.00845 3.13848 1.08219 -3.10982 -1.01883 -3.09570 -1.00452 1.08647 -1.02663 1.06455 -3.12765 3.13530 -0.00737 -0.00576 3.13476 0.00112 -3.13790 3.13734 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1.89282 -0.52723 1.51679 -2.58340 -2.59029 -0.54627 1.63673 1.47866 -2.76051 -0.57751 -3.12879 1.03235 -0.99890 -1.14592 3.01521 0.98397 1.06267 -1.05938 -3.09062 0.00154 -3.14061 -3.13027 0.01077 -3.14065 0.00627 -0.00843 3.13848 1.08222 -3.10980 -1.01881 -3.09567 -1.00450 1.08649 -1.02659 1.06458 -3.12762 3.13533 -0.00734 -0.00574 3.13478 0.00113 -3.13789 3.13737 -0.00164 3.14066 -0.00210 0.00015 3.14057 -3.13842 0.00435 0.00058 -3.13983 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000003 0.002544 0.000446 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.387242e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 1999.8025128675 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 -0.0429384822 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.381331 0.000000 3.075484 6.773942 0.000000 4.601904 6.692889 2.270144 0.000000 4.457136 8.234230 2.836713 2.862943 0.000000 4.559547 9.038917 3.161094 3.933355 1.363157 0.000000 6.512358 10.283178 4.377691 4.117137 2.193431 2.261633 0.000000 3.200769 6.100030 1.411427 1.427377 2.474944 3.344572 4.310205 0.000000 4.260418 7.157737 1.447566 2.333023 3.821728 4.200720 4.873822 2.297488 0.000000 5.188988 7.507441 2.298168 1.442911 3.536402 4.272308 4.275651 2.336431 1.524189 0.000000 3.423017 6.806697 2.419926 2.397953 1.452173 2.463217 3.603318 1.539380 3.587492 3.458736 0.000000 2.780836 4.562725 2.445585 2.429467 3.824076 4.671838 5.792335 1.537939 3.138751 3.373379 2.530396 0.000000 5.062859 8.455428 2.418719 3.668658 4.507057 4.473847 5.089352 3.612900 1.515571 2.574976 4.639625 4.552646 0.000000 6.421768 9.180208 3.788016 4.497254 5.784514 5.844132 6.063903 4.791461 2.523515 3.138573 5.943110 5.605632 1.530868 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6.537373 7.311245 7.637695 9.089293 9.845951 4.169249 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4423126 0.1522880 0.1407767 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= 2.43D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 8.30D-07 NBFU= 565 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 581 581 581 581 581 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.93774119430 -1777.93774119 1 1.772218984391e+03 -8.184715902584e+03 2.634793361753e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246018410 LenY= 4245670900 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11128 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 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= 2.48D+02 6.04D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 4.08D-14 1.00D-09 XBig12= 4.24D+01 9.28D-01. 108 vectors produced by pass 2 Test12= 4.08D-14 1.00D-09 XBig12= 3.08D-01 5.86D-02. 108 vectors produced by pass 3 Test12= 4.08D-14 1.00D-09 XBig12= 1.81D-03 3.53D-03. 108 vectors produced by pass 4 Test12= 4.08D-14 1.00D-09 XBig12= 6.61D-06 2.66D-04. 99 vectors produced by pass 5 Test12= 4.08D-14 1.00D-09 XBig12= 1.72D-08 1.27D-05. 46 vectors produced by pass 6 Test12= 4.08D-14 1.00D-09 XBig12= 2.63D-11 3.63D-07. 3 vectors produced by pass 7 Test12= 4.08D-14 1.00D-09 XBig12= 3.18D-14 1.39D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 688 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 297.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 363.244 1.524 226.803 -9.662 -27.221 302.226 372.534 2.183 233.248 -8.661 -33.665 333.947 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT78084.300S Fri Aug 27 20:55:56 2021 1.00403968e+00 1.39220586e+00 -1.29369644e+00 3.63244236e+02 1.52366828e+00 2.26803355e+02 -9.66155573e+00 -2.72211790e+01 3.02226071e+02 -8.6283 -5.0774 -0.0019 -0.0015 -0.0008 7.8846 22.7753 31.1791 35.7263 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 22.6226 31.1298 35.7169 52.9481 72.3315 88.7749 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-0.000000192 0.000002266 -0.000001251 0.000002651 -0.000000300 -0.000003194 0.000001431 -0.000001626 0.000000306 -0.000002162 0.000004293 0.000004154 0.000001505 -0.000005097 0.000008475 -0.000002605 0.000001636 0.000008344 -0.000002157 0.000002978 -0.000003044 0.000001674 0.000000043 -0.000010000 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 27-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RS/water/CONF87/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_RS CONF87 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 1999.8025128675 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 -0.0429384822 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.381331 0.000000 3.075484 6.773942 0.000000 4.601904 6.692889 2.270144 0.000000 4.457136 8.234230 2.836713 2.862943 0.000000 4.559547 9.038917 3.161094 3.933355 1.363157 0.000000 6.512358 10.283178 4.377691 4.117137 2.193431 2.261633 0.000000 3.200769 6.100030 1.411427 1.427377 2.474944 3.344572 4.310205 0.000000 4.260418 7.157737 1.447566 2.333023 3.821728 4.200720 4.873822 2.297488 0.000000 5.188988 7.507441 2.298168 1.442911 3.536402 4.272308 4.275651 2.336431 1.524189 0.000000 3.423017 6.806697 2.419926 2.397953 1.452173 2.463217 3.603318 1.539380 3.587492 3.458736 0.000000 2.780836 4.562725 2.445585 2.429467 3.824076 4.671838 5.792335 1.537939 3.138751 3.373379 2.530396 0.000000 5.062859 8.455428 2.418719 3.668658 4.507057 4.473847 5.089352 3.612900 1.515571 2.574976 4.639625 4.552646 0.000000 6.421768 9.180208 3.788016 4.497254 5.784514 5.844132 6.063903 4.791461 2.523515 3.138573 5.943110 5.605632 1.530868 0.000000 1.766462 4.011360 3.043491 3.753368 4.567182 5.144691 6.669075 2.589685 3.930103 4.547801 3.237866 1.401713 5.138898 6.289282 0.000000 4.048439 4.015787 3.571579 2.726814 4.758385 5.795497 6.555453 2.537266 3.849229 3.711652 3.511615 1.398236 5.350827 6.129950 2.388063 0.000000 2.681323 2.719045 4.367648 4.862492 5.894035 6.508874 8.010948 3.872634 5.072062 5.665151 4.507784 2.444132 6.287761 7.303109 1.392505 2.776847 0.000000 4.544379 2.729544 4.756229 4.110423 6.044136 7.040507 7.913755 3.837112 5.009596 5.009284 4.709881 2.443004 6.465320 7.165503 2.780266 1.390724 2.421959 0.000000 5.726768 9.078104 3.676861 3.029749 1.344144 2.210498 1.326872 3.257712 4.270430 3.544420 2.514893 4.662882 4.871318 5.908347 5.631188 5.331820 6.921095 6.674798 0.000000 3.983588 1.761542 5.056030 4.982710 6.506393 7.325624 8.539584 4.338515 5.507853 5.835377 5.096830 2.801211 6.854843 7.678672 2.391616 2.388340 1.388484 1.388044 7.350850 0.000000 5.844995 10.193067 4.047796 4.493631 2.094915 1.320604 1.362899 4.271706 4.775811 4.608803 3.492704 5.721595 4.812789 5.990749 6.348100 6.722753 7.723398 8.037117 2.099814 8.455634 0.000000 4.227330 6.435100 2.077247 2.791923 4.688559 5.140205 5.914645 2.699390 1.096703 2.163800 4.173290 2.981018 2.164321 2.789950 3.648607 3.491931 4.570568 4.446366 5.205259 4.892380 5.820196 0.000000 5.807439 8.533025 2.787331 2.076074 3.319811 3.923378 3.497349 2.952753 2.177203 1.094555 3.690854 4.238859 2.683075 3.198246 5.384153 4.669285 6.588799 6.010127 3.024599 6.833219 3.957282 3.057588 0.000000 5.949831 7.532507 3.231384 2.069470 4.544711 5.347593 5.158676 3.156356 2.197798 1.089623 4.371576 3.861402 3.144616 3.222575 5.080929 3.835176 6.023567 5.002591 4.419556 5.969721 5.622326 2.406948 1.791616 0.000000 2.727207 6.675709 2.750846 3.352600 2.066178 2.570369 4.233971 2.183123 4.123801 4.318958 1.086226 2.770197 5.062063 6.477835 2.978250 3.937813 4.213923 4.947373 3.331266 5.039496 3.807356 4.622833 4.589345 5.254680 0.000000 4.095467 6.647258 3.337050 2.606522 2.077596 3.280274 3.978789 2.142816 4.336216 3.917806 1.089448 2.752813 5.518847 6.712152 3.574979 3.362301 4.649961 4.484626 2.736779 5.009914 4.143338 4.821956 4.179660 4.672890 1.770589 0.000000 4.682477 8.372507 2.640890 4.382185 4.961903 4.738441 5.742633 3.998313 2.131191 3.487117 4.979684 4.742716 1.093933 2.165782 5.030016 5.680149 6.118806 6.671913 5.547267 6.843278 5.231385 2.481723 3.699917 4.073616 5.180109 5.942953 0.000000 5.366141 9.167303 2.625304 3.795032 4.007944 3.792103 4.241889 3.768715 2.131260 2.784686 4.472666 4.973751 1.094907 2.171404 5.609291 5.858278 6.869848 7.077702 4.255377 7.499166 3.918397 3.053874 2.477016 3.534746 4.916683 5.382253 1.764932 0.000000 6.998901 9.495901 4.130097 4.289934 5.743947 5.954492 5.775419 4.896642 2.809547 2.848702 6.001532 5.809152 2.182488 1.094026 6.693114 6.174141 7.726065 7.275468 5.626350 7.966350 5.943083 3.184578 2.728527 2.736802 6.689451 6.651832 3.082377 2.521682 0.000000 7.096562 10.129482 4.583968 5.486648 6.451357 6.313507 6.519181 5.705341 3.470872 4.133596 6.748514 6.571278 2.170897 1.092616 7.159821 7.176741 8.187545 8.203594 6.559069 8.646760 6.342553 3.779173 4.022710 4.267101 7.216235 7.580874 2.494127 2.522046 1.766390 0.000000 6.464334 8.681781 4.114420 4.777669 6.427175 6.589616 6.945260 5.040274 2.776906 3.501985 6.360095 5.569640 2.178922 1.094265 6.177204 5.954739 7.024646 6.828678 6.639519 7.303609 6.877945 2.594891 3.849603 3.359530 6.860120 7.080108 2.532641 3.084644 1.769500 1.768242 0.000000 4.915390 4.865690 3.806258 2.304853 4.705602 5.864172 6.240328 2.700908 3.841212 3.291092 3.663555 2.137716 5.345731 5.968704 3.368480 1.080872 3.857713 2.136390 5.005952 3.366696 6.617582 3.603395 4.193223 3.238498 4.339662 3.389232 5.868544 5.788494 5.822923 7.046110 5.850467 0.000000 2.785298 2.861051 5.067590 5.840325 6.602304 7.064947 8.749839 4.741585 5.840951 6.585872 5.251728 3.420682 6.921965 7.975126 2.153145 3.858185 1.081344 3.402717 7.721620 2.153771 8.330867 5.331529 7.481139 6.988286 4.773065 5.458596 6.601841 7.505618 8.498517 8.786683 7.673946 4.939053 0.000000 5.626201 2.878640 5.655254 4.705464 6.839480 7.918740 8.592060 4.690829 5.745463 5.564153 5.558124 3.420027 7.207372 7.751465 3.862302 2.153572 3.403249 1.082041 7.327303 2.153661 8.842453 5.142801 6.560539 5.372953 5.891715 5.207735 7.493573 7.841785 7.761730 8.814220 7.354386 2.467432 4.298271 0.000000 6.193818 8.897371 4.111367 2.815721 2.129949 3.236459 2.152642 3.407235 4.526214 3.493698 2.836634 4.663198 5.318803 6.195351 5.793801 5.052910 6.985036 6.373424 1.077476 7.212913 3.156317 5.352450 3.063014 4.170869 3.804464 2.693847 6.097990 4.834906 5.773793 6.943635 6.842131 4.548001 7.873597 6.892160 0.000000 6.478128 11.094618 4.796460 5.479104 3.135333 2.099347 2.153896 5.213446 5.466136 5.437787 4.481095 6.648683 5.234157 6.360187 7.173914 7.709894 8.553312 9.012516 3.141360 9.365798 1.078789 6.523222 4.721023 6.440323 4.661747 5.179103 5.549815 4.244964 6.370781 6.537373 7.311245 7.637695 9.089293 9.845951 4.169249 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4423126 0.1522880 0.1407767 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= 2.43D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 8.30D-07 NBFU= 565 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 581 581 581 581 581 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.93774119419 -1777.93774119431 -0.000000000123 -1777.93774119 2 1.772218983912e+03 -8.184715904240e+03 2.634793363887e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246018410 LenY= 4245670900 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1265.100S Fri Aug 27 20:56:53 2021 GINC-BELVIS12 PAULAPLA 27-Aug-2021 0 Wavefunction etaconazole_RS CONF87 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.9377412 RMSD=4.043e-09 Dipole=-0.2226731,-1.8389793,1.0902092 Quadrupole=5.8650903,-10.0591451,4.1940548,11.6432552,4.1892007,-4.0200414 PG=C01 [X(C14H15Cl2N3O2)] 0 1.300509398 0.3481995677 -2.3387219872 0 3.8862110848 -3.891815071 -0.2662480856 0 -1.2472018138 0.5134564206 -0.623944416 0 -1.0453978336 0.2218644722 1.6183320031 0 -0.6303759212 2.9178931818 0.7490625773 0 -1.0895939057 3.6541835471 -0.3022187541 0 -2.231514788 4.1642788632 1.5821385998 0 -0.3051769971 0.4856717169 0.4267431957 0 -2.337379568 -0.3563926296 -0.2362290155 0 -2.4075308736 -0.0958768237 1.2638922775 0 0.3572414426 1.8667127766 0.5804226791 0 0.7585379744 -0.6050545258 0.2167860703 0 -3.5777221628 0.0074740479 -1.0274985971 0 -4.7737568363 -0.869265063 -0.6475167838 0 1.5063297918 -0.7383862554 -0.9612756094 0 1.0211255736 -1.5172332833 1.2434511565 0 2.4620111659 -1.7386678842 -1.1199558982 0 1.9706249539 -2.5255236295 1.1172929057 0 -1.3303254716 3.2289962724 1.853602871 0 2.6797618954 -2.6230530129 -0.0719414683 0 -2.040182143 4.3852009033 0.250944323 0 -2.0427118567 -1.3953324995 -0.4273647571 0 -3.0453458575 0.7641571848 1.4910123626 0 -2.726827311 -0.9641009976 1.8396653099 0 0.9661814167 2.11136398 -0.2851553689 0 0.9939961109 1.8377205118 1.4639389276 0 -3.3535905607 -0.1037800664 -2.0924290717 0 -3.8044736785 1.0634528534 -0.8477379419 0 -5.0460388035 -0.7394070698 0.4040973831 0 -5.6464483537 -0.6111479851 -1.2521607003 0 -4.5532161642 -1.928700885 -0.8099187627 0 0.4607494954 -1.4352527493 2.1640721765 0 3.0204039689 -1.8224917738 -2.0421682995 0 2.1492709454 -3.218962186 1.9284905039 0 -1.1442930683 2.7706772294 2.8108334278 0 -2.6094012825 5.1023343866 -0.3195769125 Gaussian 16 27-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RS/water/CONF87/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_RS CONF87 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 1999.8025128675 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 -0.0429384822 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.381331 0.000000 3.075484 6.773942 0.000000 4.601904 6.692889 2.270144 0.000000 4.457136 8.234230 2.836713 2.862943 0.000000 4.559547 9.038917 3.161094 3.933355 1.363157 0.000000 6.512358 10.283178 4.377691 4.117137 2.193431 2.261633 0.000000 3.200769 6.100030 1.411427 1.427377 2.474944 3.344572 4.310205 0.000000 4.260418 7.157737 1.447566 2.333023 3.821728 4.200720 4.873822 2.297488 0.000000 5.188988 7.507441 2.298168 1.442911 3.536402 4.272308 4.275651 2.336431 1.524189 0.000000 3.423017 6.806697 2.419926 2.397953 1.452173 2.463217 3.603318 1.539380 3.587492 3.458736 0.000000 2.780836 4.562725 2.445585 2.429467 3.824076 4.671838 5.792335 1.537939 3.138751 3.373379 2.530396 0.000000 5.062859 8.455428 2.418719 3.668658 4.507057 4.473847 5.089352 3.612900 1.515571 2.574976 4.639625 4.552646 0.000000 6.421768 9.180208 3.788016 4.497254 5.784514 5.844132 6.063903 4.791461 2.523515 3.138573 5.943110 5.605632 1.530868 0.000000 1.766462 4.011360 3.043491 3.753368 4.567182 5.144691 6.669075 2.589685 3.930103 4.547801 3.237866 1.401713 5.138898 6.289282 0.000000 4.048439 4.015787 3.571579 2.726814 4.758385 5.795497 6.555453 2.537266 3.849229 3.711652 3.511615 1.398236 5.350827 6.129950 2.388063 0.000000 2.681323 2.719045 4.367648 4.862492 5.894035 6.508874 8.010948 3.872634 5.072062 5.665151 4.507784 2.444132 6.287761 7.303109 1.392505 2.776847 0.000000 4.544379 2.729544 4.756229 4.110423 6.044136 7.040507 7.913755 3.837112 5.009596 5.009284 4.709881 2.443004 6.465320 7.165503 2.780266 1.390724 2.421959 0.000000 5.726768 9.078104 3.676861 3.029749 1.344144 2.210498 1.326872 3.257712 4.270430 3.544420 2.514893 4.662882 4.871318 5.908347 5.631188 5.331820 6.921095 6.674798 0.000000 3.983588 1.761542 5.056030 4.982710 6.506393 7.325624 8.539584 4.338515 5.507853 5.835377 5.096830 2.801211 6.854843 7.678672 2.391616 2.388340 1.388484 1.388044 7.350850 0.000000 5.844995 10.193067 4.047796 4.493631 2.094915 1.320604 1.362899 4.271706 4.775811 4.608803 3.492704 5.721595 4.812789 5.990749 6.348100 6.722753 7.723398 8.037117 2.099814 8.455634 0.000000 4.227330 6.435100 2.077247 2.791923 4.688559 5.140205 5.914645 2.699390 1.096703 2.163800 4.173290 2.981018 2.164321 2.789950 3.648607 3.491931 4.570568 4.446366 5.205259 4.892380 5.820196 0.000000 5.807439 8.533025 2.787331 2.076074 3.319811 3.923378 3.497349 2.952753 2.177203 1.094555 3.690854 4.238859 2.683075 3.198246 5.384153 4.669285 6.588799 6.010127 3.024599 6.833219 3.957282 3.057588 0.000000 5.949831 7.532507 3.231384 2.069470 4.544711 5.347593 5.158676 3.156356 2.197798 1.089623 4.371576 3.861402 3.144616 3.222575 5.080929 3.835176 6.023567 5.002591 4.419556 5.969721 5.622326 2.406948 1.791616 0.000000 2.727207 6.675709 2.750846 3.352600 2.066178 2.570369 4.233971 2.183123 4.123801 4.318958 1.086226 2.770197 5.062063 6.477835 2.978250 3.937813 4.213923 4.947373 3.331266 5.039496 3.807356 4.622833 4.589345 5.254680 0.000000 4.095467 6.647258 3.337050 2.606522 2.077596 3.280274 3.978789 2.142816 4.336216 3.917806 1.089448 2.752813 5.518847 6.712152 3.574979 3.362301 4.649961 4.484626 2.736779 5.009914 4.143338 4.821956 4.179660 4.672890 1.770589 0.000000 4.682477 8.372507 2.640890 4.382185 4.961903 4.738441 5.742633 3.998313 2.131191 3.487117 4.979684 4.742716 1.093933 2.165782 5.030016 5.680149 6.118806 6.671913 5.547267 6.843278 5.231385 2.481723 3.699917 4.073616 5.180109 5.942953 0.000000 5.366141 9.167303 2.625304 3.795032 4.007944 3.792103 4.241889 3.768715 2.131260 2.784686 4.472666 4.973751 1.094907 2.171404 5.609291 5.858278 6.869848 7.077702 4.255377 7.499166 3.918397 3.053874 2.477016 3.534746 4.916683 5.382253 1.764932 0.000000 6.998901 9.495901 4.130097 4.289934 5.743947 5.954492 5.775419 4.896642 2.809547 2.848702 6.001532 5.809152 2.182488 1.094026 6.693114 6.174141 7.726065 7.275468 5.626350 7.966350 5.943083 3.184578 2.728527 2.736802 6.689451 6.651832 3.082377 2.521682 0.000000 7.096562 10.129482 4.583968 5.486648 6.451357 6.313507 6.519181 5.705341 3.470872 4.133596 6.748514 6.571278 2.170897 1.092616 7.159821 7.176741 8.187545 8.203594 6.559069 8.646760 6.342553 3.779173 4.022710 4.267101 7.216235 7.580874 2.494127 2.522046 1.766390 0.000000 6.464334 8.681781 4.114420 4.777669 6.427175 6.589616 6.945260 5.040274 2.776906 3.501985 6.360095 5.569640 2.178922 1.094265 6.177204 5.954739 7.024646 6.828678 6.639519 7.303609 6.877945 2.594891 3.849603 3.359530 6.860120 7.080108 2.532641 3.084644 1.769500 1.768242 0.000000 4.915390 4.865690 3.806258 2.304853 4.705602 5.864172 6.240328 2.700908 3.841212 3.291092 3.663555 2.137716 5.345731 5.968704 3.368480 1.080872 3.857713 2.136390 5.005952 3.366696 6.617582 3.603395 4.193223 3.238498 4.339662 3.389232 5.868544 5.788494 5.822923 7.046110 5.850467 0.000000 2.785298 2.861051 5.067590 5.840325 6.602304 7.064947 8.749839 4.741585 5.840951 6.585872 5.251728 3.420682 6.921965 7.975126 2.153145 3.858185 1.081344 3.402717 7.721620 2.153771 8.330867 5.331529 7.481139 6.988286 4.773065 5.458596 6.601841 7.505618 8.498517 8.786683 7.673946 4.939053 0.000000 5.626201 2.878640 5.655254 4.705464 6.839480 7.918740 8.592060 4.690829 5.745463 5.564153 5.558124 3.420027 7.207372 7.751465 3.862302 2.153572 3.403249 1.082041 7.327303 2.153661 8.842453 5.142801 6.560539 5.372953 5.891715 5.207735 7.493573 7.841785 7.761730 8.814220 7.354386 2.467432 4.298271 0.000000 6.193818 8.897371 4.111367 2.815721 2.129949 3.236459 2.152642 3.407235 4.526214 3.493698 2.836634 4.663198 5.318803 6.195351 5.793801 5.052910 6.985036 6.373424 1.077476 7.212913 3.156317 5.352450 3.063014 4.170869 3.804464 2.693847 6.097990 4.834906 5.773793 6.943635 6.842131 4.548001 7.873597 6.892160 0.000000 6.478128 11.094618 4.796460 5.479104 3.135333 2.099347 2.153896 5.213446 5.466136 5.437787 4.481095 6.648683 5.234157 6.360187 7.173914 7.709894 8.553312 9.012516 3.141360 9.365798 1.078789 6.523222 4.721023 6.440323 4.661747 5.179103 5.549815 4.244964 6.370781 6.537373 7.311245 7.637695 9.089293 9.845951 4.169249 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4423126 0.1522880 0.1407767 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= 2.43D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 8.30D-07 NBFU= 565 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 581 581 581 581 581 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.93774119419 -1777.93774119439 -0.000000000201 -1777.93774119 2 1.772218983912e+03 -8.184715904240e+03 2.634793363887e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246018410 LenY= 4245670900 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 5.0248 246.74 0.0031 0.000 84 86 -0.42588 84 87 0.10034 85 86 0.15040 85 87 0.52573 -1777.75308159 2 Singlet-A 5.5020 225.34 0.1621 0.000 83 86 -0.12253 84 86 0.10088 84 87 0.27401 85 86 0.60572 85 87 -0.13992 3 Singlet-A 5.6417 219.76 0.0055 0.000 81 86 0.16377 82 86 0.32062 83 86 0.57381 84 87 0.13504 4 Singlet-A 5.7615 215.20 0.0247 0.000 81 87 0.13796 82 87 0.32297 83 87 0.58378 5 Singlet-A 5.7717 214.81 0.0020 0.000 85 88 0.51102 85 89 0.46367 6 Singlet-A 5.8938 210.36 0.0072 0.000 81 86 -0.32340 82 86 0.55612 83 86 -0.23797 84 86 0.12415 7 Singlet-A 6.0191 205.98 0.3889 0.000 81 86 0.45315 83 86 -0.18811 84 86 0.32386 84 87 -0.19161 85 87 0.25356 8 Singlet-A 6.0256 205.76 0.0400 0.000 81 87 -0.14186 82 87 0.37420 83 87 -0.21316 84 87 0.24147 84 88 -0.32546 84 89 -0.27919 85 86 -0.10457 9 Singlet-A 6.0364 205.39 0.0039 0.000 81 87 -0.16424 82 87 0.37900 83 87 -0.18003 84 88 0.37145 84 89 0.35563 10 Singlet-A 6.0904 203.57 0.1890 0.000 81 86 -0.13761 81 87 0.33892 82 86 -0.13382 82 87 -0.16490 84 86 0.30512 84 87 0.32359 84 89 0.11640 85 86 -0.14928 85 87 0.24754 PT35439.400S Fri Aug 27 21:21:37 2021 GINC-BELVIS12 PAULAPLA 27-Aug-2021 0 Electronic spectrum etaconazole_RS CONF87 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.9377412 RMSD=4.042e-09 PG=C01 [X(C14H15Cl2N3O2)] 0 1.300509398 0.3481995677 -2.3387219872 0 3.8862110848 -3.891815071 -0.2662480856 0 -1.2472018138 0.5134564206 -0.623944416 0 -1.0453978336 0.2218644722 1.6183320031 0 -0.6303759212 2.9178931818 0.7490625773 0 -1.0895939057 3.6541835471 -0.3022187541 0 -2.231514788 4.1642788632 1.5821385998 0 -0.3051769971 0.4856717169 0.4267431957 0 -2.337379568 -0.3563926296 -0.2362290155 0 -2.4075308736 -0.0958768237 1.2638922775 0 0.3572414426 1.8667127766 0.5804226791 0 0.7585379744 -0.6050545258 0.2167860703 0 -3.5777221628 0.0074740479 -1.0274985971 0 -4.7737568363 -0.869265063 -0.6475167838 0 1.5063297918 -0.7383862554 -0.9612756094 0 1.0211255736 -1.5172332833 1.2434511565 0 2.4620111659 -1.7386678842 -1.1199558982 0 1.9706249539 -2.5255236295 1.1172929057 0 -1.3303254716 3.2289962724 1.853602871 0 2.6797618954 -2.6230530129 -0.0719414683 0 -2.040182143 4.3852009033 0.250944323 0 -2.0427118567 -1.3953324995 -0.4273647571 0 -3.0453458575 0.7641571848 1.4910123626 0 -2.726827311 -0.9641009976 1.8396653099 0 0.9661814167 2.11136398 -0.2851553689 0 0.9939961109 1.8377205118 1.4639389276 0 -3.3535905607 -0.1037800664 -2.0924290717 0 -3.8044736785 1.0634528534 -0.8477379419 0 -5.0460388035 -0.7394070698 0.4040973831 0 -5.6464483537 -0.6111479851 -1.2521607003 0 -4.5532161642 -1.928700885 -0.8099187627 0 0.4607494954 -1.4352527493 2.1640721765 0 3.0204039689 -1.8224917738 -2.0421682995 0 2.1492709454 -3.218962186 1.9284905039 0 -1.1442930683 2.7706772294 2.8108334278 0 -2.6094012825 5.1023343866 -0.3195769125 Gaussian 16 27-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RS/water/CONF87/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_RS CONF87 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 1999.8025128675 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 -0.0429384822 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.381331 0.000000 3.075484 6.773942 0.000000 4.601904 6.692889 2.270144 0.000000 4.457136 8.234230 2.836713 2.862943 0.000000 4.559547 9.038917 3.161094 3.933355 1.363157 0.000000 6.512358 10.283178 4.377691 4.117137 2.193431 2.261633 0.000000 3.200769 6.100030 1.411427 1.427377 2.474944 3.344572 4.310205 0.000000 4.260418 7.157737 1.447566 2.333023 3.821728 4.200720 4.873822 2.297488 0.000000 5.188988 7.507441 2.298168 1.442911 3.536402 4.272308 4.275651 2.336431 1.524189 0.000000 3.423017 6.806697 2.419926 2.397953 1.452173 2.463217 3.603318 1.539380 3.587492 3.458736 0.000000 2.780836 4.562725 2.445585 2.429467 3.824076 4.671838 5.792335 1.537939 3.138751 3.373379 2.530396 0.000000 5.062859 8.455428 2.418719 3.668658 4.507057 4.473847 5.089352 3.612900 1.515571 2.574976 4.639625 4.552646 0.000000 6.421768 9.180208 3.788016 4.497254 5.784514 5.844132 6.063903 4.791461 2.523515 3.138573 5.943110 5.605632 1.530868 0.000000 1.766462 4.011360 3.043491 3.753368 4.567182 5.144691 6.669075 2.589685 3.930103 4.547801 3.237866 1.401713 5.138898 6.289282 0.000000 4.048439 4.015787 3.571579 2.726814 4.758385 5.795497 6.555453 2.537266 3.849229 3.711652 3.511615 1.398236 5.350827 6.129950 2.388063 0.000000 2.681323 2.719045 4.367648 4.862492 5.894035 6.508874 8.010948 3.872634 5.072062 5.665151 4.507784 2.444132 6.287761 7.303109 1.392505 2.776847 0.000000 4.544379 2.729544 4.756229 4.110423 6.044136 7.040507 7.913755 3.837112 5.009596 5.009284 4.709881 2.443004 6.465320 7.165503 2.780266 1.390724 2.421959 0.000000 5.726768 9.078104 3.676861 3.029749 1.344144 2.210498 1.326872 3.257712 4.270430 3.544420 2.514893 4.662882 4.871318 5.908347 5.631188 5.331820 6.921095 6.674798 0.000000 3.983588 1.761542 5.056030 4.982710 6.506393 7.325624 8.539584 4.338515 5.507853 5.835377 5.096830 2.801211 6.854843 7.678672 2.391616 2.388340 1.388484 1.388044 7.350850 0.000000 5.844995 10.193067 4.047796 4.493631 2.094915 1.320604 1.362899 4.271706 4.775811 4.608803 3.492704 5.721595 4.812789 5.990749 6.348100 6.722753 7.723398 8.037117 2.099814 8.455634 0.000000 4.227330 6.435100 2.077247 2.791923 4.688559 5.140205 5.914645 2.699390 1.096703 2.163800 4.173290 2.981018 2.164321 2.789950 3.648607 3.491931 4.570568 4.446366 5.205259 4.892380 5.820196 0.000000 5.807439 8.533025 2.787331 2.076074 3.319811 3.923378 3.497349 2.952753 2.177203 1.094555 3.690854 4.238859 2.683075 3.198246 5.384153 4.669285 6.588799 6.010127 3.024599 6.833219 3.957282 3.057588 0.000000 5.949831 7.532507 3.231384 2.069470 4.544711 5.347593 5.158676 3.156356 2.197798 1.089623 4.371576 3.861402 3.144616 3.222575 5.080929 3.835176 6.023567 5.002591 4.419556 5.969721 5.622326 2.406948 1.791616 0.000000 2.727207 6.675709 2.750846 3.352600 2.066178 2.570369 4.233971 2.183123 4.123801 4.318958 1.086226 2.770197 5.062063 6.477835 2.978250 3.937813 4.213923 4.947373 3.331266 5.039496 3.807356 4.622833 4.589345 5.254680 0.000000 4.095467 6.647258 3.337050 2.606522 2.077596 3.280274 3.978789 2.142816 4.336216 3.917806 1.089448 2.752813 5.518847 6.712152 3.574979 3.362301 4.649961 4.484626 2.736779 5.009914 4.143338 4.821956 4.179660 4.672890 1.770589 0.000000 4.682477 8.372507 2.640890 4.382185 4.961903 4.738441 5.742633 3.998313 2.131191 3.487117 4.979684 4.742716 1.093933 2.165782 5.030016 5.680149 6.118806 6.671913 5.547267 6.843278 5.231385 2.481723 3.699917 4.073616 5.180109 5.942953 0.000000 5.366141 9.167303 2.625304 3.795032 4.007944 3.792103 4.241889 3.768715 2.131260 2.784686 4.472666 4.973751 1.094907 2.171404 5.609291 5.858278 6.869848 7.077702 4.255377 7.499166 3.918397 3.053874 2.477016 3.534746 4.916683 5.382253 1.764932 0.000000 6.998901 9.495901 4.130097 4.289934 5.743947 5.954492 5.775419 4.896642 2.809547 2.848702 6.001532 5.809152 2.182488 1.094026 6.693114 6.174141 7.726065 7.275468 5.626350 7.966350 5.943083 3.184578 2.728527 2.736802 6.689451 6.651832 3.082377 2.521682 0.000000 7.096562 10.129482 4.583968 5.486648 6.451357 6.313507 6.519181 5.705341 3.470872 4.133596 6.748514 6.571278 2.170897 1.092616 7.159821 7.176741 8.187545 8.203594 6.559069 8.646760 6.342553 3.779173 4.022710 4.267101 7.216235 7.580874 2.494127 2.522046 1.766390 0.000000 6.464334 8.681781 4.114420 4.777669 6.427175 6.589616 6.945260 5.040274 2.776906 3.501985 6.360095 5.569640 2.178922 1.094265 6.177204 5.954739 7.024646 6.828678 6.639519 7.303609 6.877945 2.594891 3.849603 3.359530 6.860120 7.080108 2.532641 3.084644 1.769500 1.768242 0.000000 4.915390 4.865690 3.806258 2.304853 4.705602 5.864172 6.240328 2.700908 3.841212 3.291092 3.663555 2.137716 5.345731 5.968704 3.368480 1.080872 3.857713 2.136390 5.005952 3.366696 6.617582 3.603395 4.193223 3.238498 4.339662 3.389232 5.868544 5.788494 5.822923 7.046110 5.850467 0.000000 2.785298 2.861051 5.067590 5.840325 6.602304 7.064947 8.749839 4.741585 5.840951 6.585872 5.251728 3.420682 6.921965 7.975126 2.153145 3.858185 1.081344 3.402717 7.721620 2.153771 8.330867 5.331529 7.481139 6.988286 4.773065 5.458596 6.601841 7.505618 8.498517 8.786683 7.673946 4.939053 0.000000 5.626201 2.878640 5.655254 4.705464 6.839480 7.918740 8.592060 4.690829 5.745463 5.564153 5.558124 3.420027 7.207372 7.751465 3.862302 2.153572 3.403249 1.082041 7.327303 2.153661 8.842453 5.142801 6.560539 5.372953 5.891715 5.207735 7.493573 7.841785 7.761730 8.814220 7.354386 2.467432 4.298271 0.000000 6.193818 8.897371 4.111367 2.815721 2.129949 3.236459 2.152642 3.407235 4.526214 3.493698 2.836634 4.663198 5.318803 6.195351 5.793801 5.052910 6.985036 6.373424 1.077476 7.212913 3.156317 5.352450 3.063014 4.170869 3.804464 2.693847 6.097990 4.834906 5.773793 6.943635 6.842131 4.548001 7.873597 6.892160 0.000000 6.478128 11.094618 4.796460 5.479104 3.135333 2.099347 2.153896 5.213446 5.466136 5.437787 4.481095 6.648683 5.234157 6.360187 7.173914 7.709894 8.553312 9.012516 3.141360 9.365798 1.078789 6.523222 4.721023 6.440323 4.661747 5.179103 5.549815 4.244964 6.370781 6.537373 7.311245 7.637695 9.089293 9.845951 4.169249 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4423126 0.1522880 0.1407767 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 970 RedAO= T EigKep= 1.05D-06 NBF= 970 NBsUse= 967 1.00D-06 EigRej= 5.06D-07 NBFU= 967 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1073 1073 1073 1073 1073 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.94186080552 -1778.00559430902 -0.063733503497 -1778.00552858160 0.000065727419 -1778.00605024051 -0.000521658912 -1778.00608418565 -0.000033945139 -1778.00608808630 -0.000003900655 -1778.00608851068 -0.000000424378 -1778.00608854239 -0.000000031703 -1778.00608854755 -0.000000005167 -1778.00608854769 -0.000000000137 -1778.00608854785 -0.000000000158 -1778.00608854785 -0.000000000005 -1778.00608855 12 1.771903591535e+03 -8.184824216772e+03 2.635148721443e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244294130 LenY= 4243091818 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT33243.100S Fri Aug 27 21:44:47 2021 GINC-BELVIS12 PAULAPLA 27-Aug-2021 0 Single Point etaconazole_RS CONF87 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1778.0060885 RMSD=6.213e-09 Dipole=-0.2060071,-1.7938758,1.0849346 Quadrupole=5.5663366,-9.9528058,4.3864692,11.627432,4.2368904,-3.886812 PG=C01 [X(C14H15Cl2N3O2)] 0 1.300509398 0.3481995677 -2.3387219872 0 3.8862110848 -3.891815071 -0.2662480856 0 -1.2472018138 0.5134564206 -0.623944416 0 -1.0453978336 0.2218644722 1.6183320031 0 -0.6303759212 2.9178931818 0.7490625773 0 -1.0895939057 3.6541835471 -0.3022187541 0 -2.231514788 4.1642788632 1.5821385998 0 -0.3051769971 0.4856717169 0.4267431957 0 -2.337379568 -0.3563926296 -0.2362290155 0 -2.4075308736 -0.0958768237 1.2638922775 0 0.3572414426 1.8667127766 0.5804226791 0 0.7585379744 -0.6050545258 0.2167860703 0 -3.5777221628 0.0074740479 -1.0274985971 0 -4.7737568363 -0.869265063 -0.6475167838 0 1.5063297918 -0.7383862554 -0.9612756094 0 1.0211255736 -1.5172332833 1.2434511565 0 2.4620111659 -1.7386678842 -1.1199558982 0 1.9706249539 -2.5255236295 1.1172929057 0 -1.3303254716 3.2289962724 1.853602871 0 2.6797618954 -2.6230530129 -0.0719414683 0 -2.040182143 4.3852009033 0.250944323 0 -2.0427118567 -1.3953324995 -0.4273647571 0 -3.0453458575 0.7641571848 1.4910123626 0 -2.726827311 -0.9641009976 1.8396653099 0 0.9661814167 2.11136398 -0.2851553689 0 0.9939961109 1.8377205118 1.4639389276 0 -3.3535905607 -0.1037800664 -2.0924290717 0 -3.8044736785 1.0634528534 -0.8477379419 0 -5.0460388035 -0.7394070698 0.4040973831 0 -5.6464483537 -0.6111479851 -1.2521607003 0 -4.5532161642 -1.928700885 -0.8099187627 0 0.4607494954 -1.4352527493 2.1640721765 0 3.0204039689 -1.8224917738 -2.0421682995 0 2.1492709454 -3.218962186 1.9284905039 0 -1.1442930683 2.7706772294 2.8108334278 0 -2.6094012825 5.1023343866 -0.3195769125