Gaussian 16 GINC-DUBNIO PAULAPLA Optimization etaconazole_RR CONF59 water EM64L-G16RevC.01 20-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 36 36 85 85 568 (5D, 7F) 6-311+G(d,p) 102 102 C1[X(C14H15Cl2N3O2)] C1[X(C14H15Cl2N3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 313.0746999999998 0 1 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2556771/Gau-1534.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2556771/" chk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RR/water/CONF59/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization etaconazole_RR CONF59 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 1.7304 1.7273 1.3932 1.4255 1.3971 1.4178 1.3354 1.4388 1.3332 1.3061 1.3104 1.346 1.5279 1.53 1.5356 1.5171 1.0943 1.0963 1.0886 1.0898 1.0873 1.3939 1.3918 1.5217 1.094 1.0921 1.0918 1.0896 1.0913 1.3869 1.3844 1.0809 1.3835 1.081 1.3832 1.0807 1.0776 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 36 108.8281 106.4875 121.8054 109.7156 128.2672 102.2533 101.8617 105.4458 110.4916 111.9569 108.2427 110.8521 109.7229 103.4038 111.9831 107.2049 113.7863 110.8045 109.3675 103.923 110.7933 108.5998 111.72 113.3734 108.3541 111.9823 109.3216 107.8883 109.1664 110.9272 107.4369 123.2979 119.5516 117.142 111.5465 109.7432 109.0126 110.0382 109.5347 106.8451 112.1627 110.8239 111.3425 107.1789 107.5522 107.554 121.8833 116.2578 121.8543 122.2632 119.5811 118.1547 118.9779 120.2583 120.7638 118.7502 120.1681 121.0817 110.5664 123.199 126.2172 119.1351 119.8752 120.9889 115.5968 121.4 123.0032 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29.2654 146.0072 -91.3698 -11.4301 111.4805 -128.5606 -35.8916 -154.1521 85.4645 27.8671 -92.2634 148.8432 -175.8779 -0.757 96.1381 -142.7497 -26.2086 -78.0088 43.1035 159.6445 0.8002 179.3689 175.5179 -5.9134 0.5022 -179.4584 -0.4503 -178.9658 -0.0467 179.9132 -52.7703 -173.9722 67.8271 62.225 -58.9769 -177.1776 -176.6894 62.1087 -56.092 -45.7509 135.3433 -163.1926 17.9017 77.308 -101.5977 -10.0019 109.4995 -127.7203 -131.7088 -12.2074 110.5728 104.5695 -135.9291 -13.1489 175.5206 -62.2636 54.4363 -67.6636 54.5523 171.2522 56.834 179.0498 -64.2502 -1.2539 179.5547 177.6764 -1.515 -179.3807 0.2398 1.6471 -178.7324 61.8126 -178.4429 -58.7694 -60.2333 59.5112 179.1847 -177.4079 -57.6634 62.0101 -178.8954 1.1283 0.339 -179.6373 -0.5908 179.3405 179.7835 -0.2852 -179.5377 0.7907 0.4384 -179.2331 179.6613 -0.6695 -0.2693 179.3999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2030.2179296087 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= 2.28D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 6.94D-07 NBFU= 565 Berny optimization. local minimum Step number 87 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00322 0.00395 0.00422 0.00483 0.00533 0.00604 0.00838 0.01366 0.01595 0.02081 0.02154 0.02195 0.02276 0.02309 0.02328 0.02374 0.02633 0.02702 0.03468 0.03734 0.03918 0.04488 0.04624 0.04800 0.05011 0.05240 0.05452 0.05616 0.05790 0.05946 0.06968 0.07177 0.07684 0.08514 0.08752 0.09806 0.10247 0.10732 0.11178 0.12143 0.13154 0.13833 0.15024 0.15572 0.15647 0.15782 0.15898 0.15997 0.16033 0.16121 0.16450 0.18180 0.19487 0.21366 0.21953 0.22720 0.23621 0.24030 0.24252 0.24900 0.25077 0.25976 0.27640 0.28226 0.29084 0.29569 0.30202 0.31407 0.31721 0.32786 0.33907 0.34195 0.34262 0.34376 0.34640 0.34686 0.34742 0.34853 0.34969 0.35210 0.35567 0.35861 0.36010 0.36076 0.36129 0.36451 0.36758 0.37052 0.39544 0.40262 0.44268 0.44333 0.46058 0.46846 0.48102 0.49048 0.49739 0.50959 0.51654 0.54195 0.57366 0.58483 -1.97878893e-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 3.33819 3.32880 2.69013 2.74388 2.68327 2.71847 2.57689 2.74395 2.54112 2.49547 2.50659 2.57641 2.91674 2.89935 2.87256 2.86594 2.07133 2.07052 2.05624 2.05918 2.05219 2.64819 2.64158 2.89353 2.06890 2.06741 2.06742 2.06482 2.06793 2.63127 2.62796 2.04323 2.62411 2.04340 2.62317 2.04470 2.03632 2.03871 1.90307 1.88299 2.12732 1.91017 2.23512 1.79092 1.79126 1.85909 1.95646 1.91185 1.85684 1.94433 1.93375 1.77062 1.91064 1.89423 2.02535 1.92381 1.92964 1.78760 1.92481 1.88288 1.94427 1.99057 1.92761 1.94241 1.89809 1.88754 1.89065 1.94144 1.90299 2.16302 2.07571 2.04444 1.95174 1.89494 1.89116 1.92923 1.92004 1.87461 1.94459 1.93036 1.93898 1.88102 1.88333 1.88316 2.13356 2.02062 2.12900 2.13397 2.07010 2.07910 2.07038 2.10256 2.11024 2.06863 2.10475 2.10981 1.92732 2.14296 2.21280 2.07464 2.08864 2.11991 2.00493 2.12499 2.15320 -0.11949 1.90472 -2.22447 0.45030 2.59958 -1.57601 -0.29194 -2.38196 1.79203 0.56252 -1.50859 2.66801 -3.01076 -0.01316 1.57531 -2.62648 -0.56218 -1.39357 0.68782 2.75212 0.01847 -3.13800 3.00469 -0.15178 0.00398 -3.12619 -0.01484 -3.14081 0.00661 3.13657 -0.92380 -3.00963 1.18228 1.10177 -0.98405 -3.07533 -3.06544 1.13192 -0.95935 -0.94592 2.20294 -2.99826 0.15060 1.22141 -1.91292 -0.60373 1.45361 -2.63302 -2.67236 -0.61502 1.58154 1.40074 -2.82511 -0.62855 3.12579 -1.02419 1.00667 -1.16730 0.96591 2.99676 1.03986 -3.11012 -1.07927 0.00058 3.14014 3.13503 -0.00860 -3.13966 -0.00293 0.00870 -3.13775 1.09066 -3.10071 -1.00989 -1.02280 1.06902 -3.12335 -3.09017 -0.99835 1.09247 -3.13998 0.00380 0.00353 -3.13588 -0.00370 3.13743 -3.14041 0.00072 -3.14084 0.00187 -0.00144 3.14127 3.14092 -0.00180 -0.00021 3.14026 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 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-0.00001 0.00003 -0.00002 0.00006 0.00006 0.00005 0.00005 0.00004 0.00004 0.00007 0.00006 0.00006 0.00008 0.00007 0.00007 0.00006 -0.00005 -0.00002 -0.00004 -0.00001 0.00003 0.00003 0.00004 0.00005 0.00005 0.00006 0.00004 0.00004 0.00005 -0.00004 -0.00003 -0.00003 -0.00002 -0.00000 0.00001 -0.00003 -0.00003 -0.00001 -0.00002 -0.00002 -0.00002 0.00003 0.00003 0.00002 0.00002 3.33820 3.32880 2.69013 2.74387 2.68328 2.71847 2.57688 2.74396 2.54113 2.49547 2.50659 2.57641 2.91675 2.89933 2.87254 2.86595 2.07133 2.07053 2.05624 2.05918 2.05219 2.64819 2.64158 2.89352 2.06891 2.06741 2.06742 2.06482 2.06793 2.63127 2.62796 2.04324 2.62412 2.04339 2.62318 2.04470 2.03632 2.03871 1.90306 1.88300 2.12731 1.91017 2.23512 1.79093 1.79126 1.85910 1.95646 1.91184 1.85685 1.94433 1.93375 1.77061 1.91064 1.89423 2.02535 1.92383 1.92964 1.78763 1.92483 1.88288 1.94427 1.99056 1.92759 1.94241 1.89808 1.88753 1.89067 1.94144 1.90301 2.16300 2.07571 2.04444 1.95174 1.89493 1.89117 1.92923 1.92005 1.87461 1.94459 1.93036 1.93898 1.88103 1.88333 1.88316 2.13356 2.02063 2.12900 2.13397 2.07009 2.07911 2.07038 2.10255 2.11025 2.06863 2.10474 2.10981 1.92732 2.14296 2.21280 2.07464 2.08864 2.11991 2.00493 2.12499 2.15320 -0.11974 1.90449 -2.22471 0.45045 2.59972 -1.57588 -0.29171 -2.38173 1.79226 0.56239 -1.50874 2.66787 -3.01068 -0.01316 1.57515 -2.62664 -0.56233 -1.39362 0.68777 2.75208 0.01848 -3.13802 3.00460 -0.15189 0.00397 -3.12620 -0.01484 -3.14080 0.00662 3.13658 -0.92381 -3.00963 1.18226 1.10177 -0.98404 -3.07534 -3.06543 1.13194 -0.95936 -0.94598 2.20288 -2.99832 0.15054 1.22133 -1.91299 -0.60374 1.45363 -2.63305 -2.67236 -0.61498 1.58153 1.40073 -2.82508 -0.62857 3.12586 -1.02413 1.00672 -1.16726 0.96594 2.99679 1.03993 -3.11006 -1.07921 0.00066 3.14021 3.13509 -0.00854 -3.13972 -0.00295 0.00866 -3.13776 1.09069 -3.10068 -1.00985 -1.02275 1.06907 -3.12329 -3.09013 -0.99831 1.09252 -3.14001 0.00377 0.00350 -3.13590 -0.00370 3.13743 -3.14044 0.00070 -3.14085 0.00186 -0.00146 3.14125 3.14095 -0.00177 -0.00019 3.14028 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.001000 0.000234 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.739146e-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 1.4236 1.452 1.4199 1.4386 1.3636 1.452 1.3447 1.3205 1.3264 1.3634 1.5435 1.5343 1.5201 1.5166 1.0961 1.0957 1.0881 1.0897 1.086 1.4014 1.3979 1.5312 1.0948 1.094 1.094 1.0927 1.0943 1.3924 1.3907 1.0812 1.3886 1.0813 1.3881 1.082 1.0776 1.0788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 109.0379 107.8871 121.8864 109.4449 128.0632 102.6122 102.6316 106.5182 112.0968 109.5408 106.3892 111.4021 110.7959 101.4492 109.4718 108.5312 116.044 110.2261 110.5604 102.4222 110.2834 107.8808 111.3984 114.0515 110.4442 111.292 108.7527 108.1479 108.3264 111.2365 109.0336 123.9318 118.9292 117.1378 111.8263 108.5723 108.3557 110.5368 110.0104 107.4072 111.417 110.6014 111.0952 107.7747 107.9071 107.8973 122.244 115.773 121.9829 122.2675 118.6082 119.1237 118.624 120.4679 120.908 118.5239 120.5932 120.883 110.4273 122.7824 126.784 118.8678 119.6702 121.4619 114.8743 121.7531 123.3691 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -6.8465 109.1323 -127.4527 25.8002 148.9451 -90.2988 -16.7271 -136.4763 102.6758 32.2302 -86.4359 152.8656 -172.504 -0.754 90.2585 -150.4865 -32.2107 -79.8457 39.4093 157.6851 1.0583 -179.7943 172.156 -8.6966 0.2279 -179.1178 -0.8501 -179.955 0.3787 179.7124 -52.9301 -172.439 67.7399 63.1268 -56.3821 -176.2032 -175.6368 64.8543 -54.9668 -54.197 126.2191 -171.7874 8.6287 69.9814 -109.6025 -34.5912 83.2856 -150.8609 -153.1148 -35.2381 90.6154 80.2564 -161.8669 -36.0134 179.0947 -58.6815 57.6777 -66.8815 55.3423 171.7015 59.5796 -178.1966 -61.8373 0.033 179.9166 179.6238 -0.4926 -179.8894 -0.1678 0.4986 -179.7799 62.49 -177.6578 -57.8625 -58.6021 61.2502 -178.9546 -177.0536 -57.2013 62.5939 -179.9073 0.2178 0.202 -179.6729 -0.2122 179.7615 -179.9323 0.0414 -179.9567 0.1072 -0.0824 179.9816 179.9616 -0.1029 -0.012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0439496807 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 5.325225 0.000000 2.940852 6.710862 0.000000 4.507809 6.646463 2.220297 0.000000 4.451774 8.152699 2.810784 2.856596 0.000000 4.513605 8.913567 3.149726 3.917243 1.335365 0.000000 6.457421 10.208902 4.354861 4.138339 2.173006 2.244301 0.000000 3.153706 6.049551 1.393210 1.397103 2.459798 3.317820 4.295648 0.000000 4.047067 7.106979 1.425466 2.327215 3.813734 4.204137 4.892894 2.292347 0.000000 4.868885 6.908463 2.324822 1.417812 3.901225 4.702260 4.886120 2.255312 1.535581 0.000000 3.475582 6.734850 2.401264 2.371288 1.438808 2.424580 3.570982 1.527943 3.574089 3.562785 0.000000 2.735879 4.520163 2.424053 2.411349 3.789768 4.611543 5.763463 1.530010 3.131734 3.013305 2.500680 0.000000 4.072860 6.694536 2.439830 3.543539 5.173867 5.457916 6.372027 3.323406 1.517143 2.557145 4.717865 3.560394 0.000000 5.578215 7.620621 3.780326 4.426091 6.323137 6.626357 7.195308 4.583618 2.512583 3.119442 6.008391 4.852346 1.521715 0.000000 1.730391 3.974713 2.976050 3.711110 4.548863 5.083477 6.632610 2.573983 3.830765 4.136929 3.254333 1.393867 3.866793 5.271161 0.000000 3.998680 3.977108 3.585331 2.743464 4.689325 5.710145 6.517517 2.525588 3.934729 3.302245 3.420405 1.391804 4.273635 5.294315 2.376976 0.000000 2.653521 2.687870 4.307411 4.823228 5.862051 6.430969 7.967012 3.851209 4.986145 5.166979 4.502738 2.430393 4.744031 6.007362 1.386892 2.761600 0.000000 4.496124 2.697632 4.753695 4.115074 5.973010 6.942919 7.869408 3.818832 5.066192 4.516348 4.626404 2.431192 5.084003 6.026128 2.767771 1.384380 2.407897 0.000000 5.703154 9.022273 3.643805 3.046994 1.333222 2.182173 1.310363 3.245364 4.272330 4.037280 2.494737 4.643417 5.759225 6.678759 5.618458 5.291477 6.901564 6.634159 0.000000 3.949207 1.727319 5.027815 4.968115 6.458130 7.237893 8.499016 4.322326 5.493528 5.305952 5.056335 2.792916 5.271340 6.336372 2.386770 2.381586 1.383488 1.383230 7.326086 0.000000 5.771141 10.074803 4.029692 4.490443 2.056577 1.306128 1.346032 4.242906 4.790491 5.174199 3.443637 5.665398 6.146208 7.115778 6.280456 6.653667 7.642639 7.955377 2.062510 8.375233 0.000000 4.761950 8.193206 2.037688 2.963180 3.924160 4.086578 4.542155 3.063427 1.094277 2.179243 4.073723 4.133796 2.144827 2.723698 4.803069 4.966928 6.009954 6.141749 4.204977 6.575604 4.418958 0.000000 5.078259 6.251527 3.010565 2.077395 4.805541 5.661502 5.932520 2.794437 2.192214 1.096277 4.218908 2.993990 2.592193 2.967957 4.066267 2.922531 4.848676 3.924922 5.001683 4.771797 6.222933 3.001546 0.000000 5.880842 7.895789 3.145999 2.044493 4.270086 5.048982 4.765554 3.145991 2.206707 1.088645 4.236521 4.052592 3.248705 3.402555 5.214734 4.227643 6.246762 5.437303 4.074224 6.323592 5.254100 2.367600 1.771605 0.000000 4.186692 6.590862 3.326857 2.609419 2.072533 3.235636 3.953269 2.148394 4.342641 3.980925 1.089782 2.741677 5.471641 6.694443 3.627342 3.254380 4.677364 4.391939 2.733582 4.983850 4.091013 4.909458 4.502202 4.594794 0.000000 2.827639 6.569674 2.741076 3.320173 2.052667 2.526829 4.196431 2.168783 4.104777 4.376292 1.087297 2.718733 5.041663 6.456544 2.985332 3.815152 4.189667 4.824911 3.308997 4.964861 3.751983 4.620441 4.958264 5.147127 1.754985 0.000000 3.731303 5.634179 2.720017 3.566516 5.434818 5.866389 6.893944 3.237755 2.149411 2.763465 4.696038 2.993234 1.094019 2.157165 3.185530 3.550790 3.851392 4.161613 6.110709 4.275572 6.696451 3.051639 2.445547 3.644837 5.320625 4.956488 0.000000 3.770424 7.033463 2.648978 4.288625 5.393686 5.426216 6.609032 3.784882 2.138672 3.481348 5.001722 4.028150 1.092091 2.149338 4.013582 4.956287 4.897008 5.703671 6.123339 5.659992 6.164557 2.490890 3.643905 4.159187 5.879522 5.124833 1.755561 0.000000 6.118195 7.554342 4.146150 4.217007 6.480702 6.973117 7.291580 4.665915 2.805266 2.830444 6.130647 4.892692 2.181974 1.091762 5.524636 5.062642 6.198080 5.782753 6.684220 6.297808 7.406625 3.109952 2.449850 2.951102 6.670062 6.715751 2.525009 3.073274 0.000000 5.931255 7.626631 4.591554 5.367829 7.260643 7.515564 8.226560 5.403768 3.461765 4.103317 6.848781 5.447318 2.163704 1.089570 5.657152 5.846358 6.200755 6.374307 7.701287 6.524505 8.071557 3.721193 3.786033 4.447754 7.537526 7.196389 2.499526 2.479361 1.755502 0.000000 6.126346 8.647992 4.072182 4.815219 6.411502 6.571856 6.984519 5.034343 2.769122 3.509622 6.337721 5.567988 2.171493 1.091321 6.026383 6.116247 6.889001 6.966683 6.659126 7.303125 6.891942 2.526943 3.631564 3.539690 7.094579 6.812685 3.072482 2.515454 1.761123 1.759375 0.000000 4.874349 4.818087 3.866023 2.372672 4.633464 5.792675 6.217046 2.708363 4.018420 3.002163 3.550969 2.142574 4.575446 5.406229 3.363535 1.080859 3.842269 2.120578 4.964766 3.352950 6.568988 4.957329 2.633442 3.729274 3.224484 4.201007 4.002369 5.399453 4.994780 6.071030 6.154344 0.000000 2.767176 2.837310 4.990658 5.792522 6.579063 6.988984 8.703421 4.718253 5.716199 6.085116 5.265472 3.405689 5.322600 6.589893 2.145462 3.842585 1.081016 3.389233 7.706495 2.147698 8.245980 6.688393 5.791097 7.172824 5.512634 4.776337 4.458328 5.282854 6.900247 6.657319 7.454389 4.923252 0.000000 5.576723 2.859404 5.662423 4.715979 6.750905 7.809150 8.539665 4.667517 5.835623 5.075454 5.450075 3.404182 5.850764 6.615889 3.848427 2.141997 3.391101 1.080711 7.272362 2.150522 8.752920 6.893490 4.366154 5.877721 5.074896 5.743229 4.926217 6.563983 6.220551 6.939071 7.577125 2.437562 4.287965 0.000000 6.193463 8.875356 4.075563 2.837717 2.124186 3.208612 2.132380 3.400353 4.525545 3.911199 2.825514 4.662652 6.002999 6.818675 5.808606 5.027870 6.997295 6.355146 1.077644 7.217965 3.118729 4.576169 4.765489 3.846664 2.706934 3.793784 6.257160 6.532846 6.651552 7.856374 6.876281 4.506396 7.894022 6.855157 0.000000 6.381459 10.964592 4.782588 5.479026 3.095561 2.082689 2.134720 5.184767 5.486294 6.033410 4.429617 6.588919 6.754214 7.667572 7.091620 7.644604 8.456669 8.930493 3.104160 9.276171 1.078673 4.971292 7.097817 6.065779 5.122185 4.599244 7.393817 6.642414 8.048816 8.587545 7.327347 7.601594 8.981771 9.760351 4.131083 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4322424 0.1637211 0.1493018 0 0 0 0 0 0 0 0 0 0 0 0 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 5.383231 0.000000 3.079001 6.728409 0.000000 4.608600 6.705964 2.278621 0.000000 4.416136 8.235491 2.865532 2.850909 0.000000 4.465190 8.988191 3.125559 3.886468 1.363631 0.000000 6.455090 10.290413 4.379862 4.107508 2.193786 2.262132 0.000000 3.207899 6.094800 1.423554 1.419926 2.473530 3.300327 4.301404 0.000000 4.509221 7.741763 1.451998 2.306711 3.300412 3.532291 4.104529 2.341642 0.000000 5.155005 7.322415 2.301135 1.438555 3.668902 4.371409 4.464426 2.310930 1.520093 0.000000 3.418635 6.811953 2.462090 2.373875 1.452034 2.461657 3.601823 1.543474 3.369772 3.504872 0.000000 2.779535 4.561559 2.416932 2.441335 3.820743 4.617763 5.788178 1.534268 3.492587 3.261491 2.533344 0.000000 5.032132 8.175483 2.424139 3.670452 4.697537 4.656828 5.333036 3.607999 1.516592 2.575874 4.742618 4.419805 0.000000 6.554752 9.421025 3.793425 4.492240 5.607229 5.563127 5.707406 4.809190 2.524153 3.153075 5.884367 5.718040 1.531190 0.000000 1.766495 4.011229 3.020866 3.765322 4.549816 5.074775 6.646278 2.591940 4.334552 4.449215 3.238936 1.401364 5.004653 6.448394 0.000000 4.047942 4.015792 3.529026 2.737076 4.770741 5.758474 6.575220 2.526439 4.263727 3.539127 3.517434 1.397862 5.146162 6.252252 2.388490 0.000000 2.682960 2.719033 4.335601 4.875571 5.881662 6.443927 7.995623 3.872230 5.568952 5.531848 4.510359 2.443288 6.093176 7.506795 1.392406 2.777216 0.000000 4.544752 2.729588 4.708415 4.121562 6.055861 7.001734 7.934789 3.827859 5.512579 4.819058 4.716788 2.442047 6.210982 7.335857 2.780436 1.390658 2.422249 0.000000 5.699959 9.113010 3.716610 3.044739 1.344704 2.211015 1.326428 3.275158 3.667859 3.738430 2.514807 4.687822 5.097041 5.679492 5.637879 5.379632 6.935242 6.723118 0.000000 3.984847 1.761525 5.012769 4.995464 6.506723 7.273939 8.543875 4.333332 6.047761 5.663374 5.101873 2.800060 6.607499 7.885901 2.391571 2.388399 1.388622 1.388124 7.383499 0.000000 5.752601 10.153153 4.009210 4.451900 2.095166 1.320547 1.363377 4.232365 3.966526 4.744006 3.490392 5.677041 5.028903 5.601275 6.285485 6.698054 7.665883 8.011385 2.099796 8.414475 0.000000 5.017977 8.648466 2.078792 2.723946 2.855473 2.894468 3.177939 2.834516 1.096099 2.159674 3.397531 4.222915 2.160808 2.775139 5.060402 5.057078 6.375473 6.371958 3.019360 6.919069 3.041479 0.000000 5.292051 6.767341 2.757174 2.088721 4.617128 5.313076 5.556833 2.791477 2.174056 1.095674 4.206547 3.245254 2.704196 3.270566 4.367787 3.252118 5.247211 4.348511 4.788574 5.218392 5.784081 3.062228 0.000000 6.178795 8.241794 3.248581 2.052964 4.025363 4.745634 4.300983 3.204322 2.200661 1.088116 4.144440 4.242625 3.128423 3.207662 5.488956 4.375237 6.562982 5.650097 3.718693 6.609824 4.832136 2.424711 1.793702 0.000000 4.121800 6.697086 3.373265 2.567992 2.076806 3.293707 3.975101 2.151132 4.156928 3.929499 1.089672 2.788420 5.587371 6.643180 3.614184 3.401656 4.695174 4.531042 2.724289 5.058380 4.151739 4.203167 4.575557 4.447851 0.000000 2.714304 6.652597 2.804509 3.331039 2.066408 2.585880 4.236199 2.185390 3.981164 4.359910 1.085973 2.751931 5.182577 6.462304 2.957487 3.919644 4.191590 4.927240 3.326893 5.017070 3.818742 4.039369 4.965627 5.100073 1.771598 0.000000 4.854744 7.417124 2.644494 3.833846 5.290134 5.383340 6.202544 3.702951 2.134560 2.782955 5.043260 4.134105 1.094817 2.172404 4.620667 4.721926 5.528937 5.614710 5.792228 5.954580 5.918559 3.053349 2.482348 3.502975 5.823192 5.426980 0.000000 4.809096 8.540259 2.632832 4.370388 4.812684 4.472801 5.454938 4.010913 2.131187 3.484749 4.942593 4.823176 1.094026 2.165153 5.159442 5.755302 6.276834 6.781302 5.368293 6.989776 4.884797 2.484014 3.706693 4.067324 5.908130 5.187494 1.764132 0.000000 7.006610 9.300253 4.146127 4.302998 5.875089 6.063723 5.955343 4.902126 2.813805 2.872067 6.068783 5.736352 2.182849 1.094030 6.627794 6.031236 7.613679 7.092227 5.798811 7.801637 6.080024 3.171332 2.826981 2.713414 6.683510 6.772807 2.521604 3.081961 0.000000 7.096950 9.895069 4.589580 5.492902 6.585212 6.430329 6.693070 5.706865 3.471842 4.148620 6.824079 6.483227 2.171594 1.092656 7.075198 7.017721 8.047596 7.995710 6.724252 8.451229 6.482866 3.764853 4.096074 4.248669 7.625138 7.316361 2.525316 2.491579 1.766536 0.000000 6.957485 10.205537 4.108361 4.739697 5.394487 5.223202 5.108356 5.099053 2.773067 3.513693 5.938085 6.221711 2.179033 1.094302 6.992771 6.840798 8.156714 8.024055 5.312226 8.600035 5.024340 2.573805 3.918498 3.359458 6.706966 6.541115 3.085229 2.533819 1.769354 1.768134 0.000000 4.914457 4.866315 3.765275 2.310825 4.728069 5.840618 6.275945 2.686731 4.168661 3.110573 3.669159 2.137865 5.151143 6.047132 3.369083 1.081233 3.858446 2.136963 5.068097 3.367305 6.608053 4.889488 2.855907 3.743730 3.418153 4.324332 4.823355 5.905969 5.671142 6.885181 6.581539 0.000000 2.787738 2.861346 5.040790 5.853462 6.583291 6.993475 8.724323 4.743263 6.336212 6.464274 5.253150 3.419843 6.738225 8.197559 2.152888 3.858529 1.081318 3.403083 7.726130 2.154087 8.264330 7.116594 6.187781 7.518992 5.502558 4.751427 6.158708 6.779989 8.396945 8.656116 8.850792 4.939760 0.000000 5.626567 2.879105 5.603947 4.715007 6.858230 7.888362 8.625638 4.679637 6.249244 5.357746 5.565904 3.419010 6.927824 7.919565 3.862441 2.153202 3.403638 1.082009 7.386257 2.153951 8.827259 7.111993 4.795577 6.063177 5.252732 5.872267 6.296390 7.594615 7.544620 8.571844 8.634197 2.467602 4.298844 0.000000 6.197332 8.975939 4.181354 2.872468 2.130385 3.237043 2.152287 3.455688 4.062441 3.709595 2.837533 4.728354 5.538166 6.034383 5.837309 5.147445 7.038191 6.468418 1.077575 7.288764 3.156444 3.579864 4.694271 3.546146 2.667373 3.792870 6.131281 5.984029 5.959299 7.116379 5.742984 4.660995 7.915198 6.999778 0.000000 6.364117 11.030735 4.734321 5.426661 3.135671 2.099339 2.154237 5.161756 4.612862 5.558204 4.478648 6.586045 5.441750 5.896909 7.090659 7.666399 8.473030 8.966033 3.141281 9.302158 1.078841 3.631617 6.575605 5.612285 5.191482 4.677019 6.401997 5.131617 6.496426 6.668730 5.199901 7.610949 8.998479 9.810255 4.169296 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4545719 0.1516090 0.1405064 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 2006.5997991094 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 -0.0432531653 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 2008.5977331771 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 -0.0435454353 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 2008.8801009950 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 -0.0435643774 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 2008.9683229827 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 -0.0435308969 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 2008.6582276706 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 -0.0434674469 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 2008.3262305639 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 -0.0434220731 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 2007.7669823238 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 -0.0433632021 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 2007.2442662953 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 -0.0433124296 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 2006.6986856928 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 -0.0432569531 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 2006.7491968039 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 -0.0432581176 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 2006.7796081231 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 -0.0432600302 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 2006.7892370209 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 -0.0432607485 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 2006.7005743017 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 -0.0432518098 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 2006.5339618662 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 -0.0432330115 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 2006.7715203289 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 -0.0432591333 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 2006.2330039053 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 -0.0432025315 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 2005.4129913003 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 -0.0431198549 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 2003.8375747383 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 -0.0429777996 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 2007.8036731708 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 -0.0433566167 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 2004.8852705889 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 -0.0430711201 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 2004.1819460396 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 -0.0430078799 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 2007.1335144597 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 -0.0431127848 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 1998.9035112898 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 -0.0426650160 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 2003.3316860053 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 -0.0429641218 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 2006.7814826638 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 -0.0432597787 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 2001.0805905208 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 -0.0427616485 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 2003.9988643657 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 -0.0430059946 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 2001.6356371200 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 -0.0426869868 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 2002.3183831886 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 -0.0428052182 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 2006.7445880051 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 -0.0432556448 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 2004.5567127087 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 -0.0430582715 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 2005.1913426937 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 -0.0430993595 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 2004.7042931520 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 -0.0430497725 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 2006.5185461028 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 -0.0432318076 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 2006.2082820194 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 -0.0432065967 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 2006.6329271417 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 -0.0432453983 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 2006.7382201605 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 -0.0432550600 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 2005.5078975359 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 -0.0431301927 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 2006.0417851986 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 -0.0431816337 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 2008.1648133555 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 -0.0432283527 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 2003.6575039193 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 -0.0429630146 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 1998.3442569240 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 -0.0426174315 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 2006.7730754963 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 -0.0432595982 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 2004.1060432671 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 -0.0429733063 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 2006.0937859181 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 -0.0431796115 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 2005.7643098557 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 -0.0431813326 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 2006.5459275735 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 -0.0432411375 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 2006.7438780773 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 -0.0432572005 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 2006.7580601517 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 -0.0432550332 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 2005.3849649111 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 -0.0430971672 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 1997.9251709048 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 -0.0430129379 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 2004.3853636705 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 -0.0430249022 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 1994.1164466685 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 -0.0425016011 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 2006.7737441117 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 -0.0432597850 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 2003.7760730213 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 -0.0429847502 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 2003.0102023885 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 -0.0431225036 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 2007.2237477567 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 -0.0432495064 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 2006.7895386355 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 -0.0432607413 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 2004.8133768092 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 -0.0430748276 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 2005.5576628529 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 -0.0431410515 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 2003.3518489059 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 -0.0429282038 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 2003.8029813565 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 -0.0429648974 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 2005.9468720572 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 -0.0429843287 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 2002.5171610140 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 -0.0428412208 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 1988.1241339485 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 -0.0419839622 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 2002.1789990912 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 -0.0431598846 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 1992.6210843794 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 -0.0428525544 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 2003.9536966956 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 -0.0437491238 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 2003.3062630959 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 -0.0432163979 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 2000.2793758490 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 -0.0433037096 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 2002.8770933122 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 -0.0436182036 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 2002.5238505153 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 -0.0434500706 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 2000.6722065532 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 -0.0432220899 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 2004.5762153656 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 -0.0438669570 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 2002.1155821885 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 -0.0434589358 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 2001.8059394950 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 -0.0434912033 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 2002.3930629514 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 -0.0435364377 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 2002.2042042638 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 -0.0435325242 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 2002.2625420805 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 -0.0435416996 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 2002.2291099667 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 -0.0435415662 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 2002.2271322116 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 -0.0435417973 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 2002.2209601069 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 -0.0435405653 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 2003.0086632589 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 -0.0436827778 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 2002.6040539731 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 -0.0436095311 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 2002.6531035110 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 -0.0436190411 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 2002.7036892515 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 -0.0436272861 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= 2.40D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.45D-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 -1777.44564447234 -1777.64472982200 -0.199085349665 -1777.90736760542 -0.262637783416 -1777.92120979416 -0.013842188737 -1777.93183873656 -0.010628942404 -1777.93218245051 -0.000343713945 -1777.93222005583 -0.000037605324 -1777.93222285180 -0.000002795971 -1777.93222309114 -0.000000239344 -1777.93222311614 -0.000000025001 -1777.93222311867 -0.000000002528 -1777.93222311902 -0.000000000351 -1777.93222311912 -0.000000000096 -1777.93222311914 -0.000000000022 -1777.93222311913 0.000000000013 -1777.93222312 15 1.772930517657e+03 -8.245904516975e+03 2.664861938701e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605319122 LenY= 6604971612 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. -1.60052354e+00 1.07667714e+00 -1.47379495e+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 -0.001719950 -0.002483504 -0.015907673 0.007813919 0.013295359 0.002114868 -0.003258695 -0.003159110 -0.015130681 0.003771394 -0.010237169 0.012092043 0.007334946 0.006773131 0.008632178 0.000813311 0.005572270 -0.018282075 -0.007380511 -0.012757548 0.003535050 0.014508767 0.002319996 -0.000656452 -0.012203129 0.002682093 0.003721581 -0.010556652 0.004591135 0.006977248 0.008395632 0.002330820 -0.000788751 0.000948145 0.000316808 0.001042900 0.000402848 0.003768404 -0.001870405 -0.003532198 0.001723942 0.001906821 0.001397490 0.001841215 0.006051943 -0.000349098 -0.001929002 0.004808969 0.001348465 0.003357222 -0.003603810 0.000775647 0.000056810 0.004908690 0.004614702 0.001547877 0.015872257 -0.003978277 -0.006691400 -0.001390496 -0.009763334 -0.011259325 -0.011797887 0.001007065 -0.000560572 -0.000467706 0.001291148 -0.000031081 -0.001305456 0.000427790 -0.001352656 -0.000249074 -0.001459030 0.000518302 0.001830386 -0.001220764 0.001028939 -0.000370836 0.001790134 -0.000836812 0.000496338 0.000297399 -0.001150767 -0.001655950 0.000881260 -0.000485355 0.001732513 -0.000540392 0.002224762 -0.000751037 -0.001392697 -0.001745234 -0.000853394 -0.001443550 -0.001402776 -0.000463613 0.000143028 0.000254778 -0.000378451 0.000599382 0.000810258 0.000723766 0.000372160 0.001375507 -0.000081186 -0.000136356 -0.000307315 -0.000442619 0.018282075 0.005560254 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1777.93821048852 -1777.93821355479 -0.000003066269 -1777.93821357801 -0.000000023222 -1777.93821358690 -0.000000008892 -1777.93821358840 -0.000000001492 -1777.93821358838 0.000000000015 -1777.93821358867 -0.000000000293 -1777.93821358866 0.000000000017 -1777.93821359 8 1.772218593146e+03 -8.190606209479e+03 2.637783241385e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605319122 LenY= 6604971612 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT852882.400S Wed Jul 21 11:22:31 2021 -6.70464062e-01 1.29935967e+00 -1.41114912e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1777.9382136 6.558E-9 2.277E-6 7.4662176,-12.546089,5.0798713,-9.7285665,-1.2405847,-1.5789994 C01 [X(C14H15Cl2N3O2)] -0.1722318 0.7698768 1.872652 -0.000001432 -0.000001489 -0.000000349 0.000001355 -0.000001764 0.000002268 -0.000003045 0.000001842 -0.000002572 -0.000002336 0.000002045 0.000000989 0.000000815 -0.000004093 -0.000005094 0.000001953 0.000002697 0.000001726 -0.000001888 -0.000000099 -0.000000519 0.000002254 -0.000002372 0.000002870 0.000000828 -0.000000576 0.000005517 0.000007241 -0.000001929 -0.000008559 0.000002059 0.000005461 -0.000000641 0.000002171 -0.000000896 0.000001734 -0.000003797 -0.000000248 0.000000207 0.000002074 0.000002465 -0.000003279 -0.000002116 -0.000003085 0.000001727 0.000000294 0.000002542 0.000000503 0.000003331 0.000001105 0.000002811 -0.000000405 -0.000003144 0.000002876 -0.000002508 0.000001868 0.000002779 0.000002721 0.000000718 0.000000276 -0.000003589 -0.000000220 -0.000003140 0.000000870 -0.000000574 -0.000001988 -0.000004258 0.000000826 0.000001762 -0.000001795 0.000001985 -0.000000746 -0.000001270 -0.000001822 0.000000562 -0.000000457 0.000000222 -0.000000210 0.000002394 0.000000394 0.000000178 0.000000613 0.000001208 -0.000000652 0.000000685 0.000000833 -0.000000333 0.000000649 0.000001129 -0.000001356 -0.000000225 0.000001070 -0.000000885 -0.000001621 -0.000002586 0.000000895 0.000000830 -0.000001441 0.000001508 -0.000000825 -0.000001804 0.000001547 -0.000000926 -0.000001607 -0.000001088 -0.000000646 0.000001339 -0.000001324 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-DUBNIO PAULAPLA Optimization etaconazole_RR CONF59 water EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization etaconazole_RR CONF59 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RR/water/CONF59/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 1.4236 1.452 1.4199 1.4386 1.3636 1.452 1.3447 1.3205 1.3264 1.3634 1.5435 1.5343 1.5201 1.5166 1.0961 1.0957 1.0881 1.0897 1.086 1.4014 1.3979 1.5312 1.0948 1.094 1.094 1.0927 1.0943 1.3924 1.3907 1.0812 1.3886 1.0813 1.3881 1.082 1.0776 1.0788 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 109.0379 107.8871 121.8864 109.4449 128.0632 102.6122 102.6316 106.5182 112.0968 109.5408 106.3892 111.4021 110.7959 101.4492 109.4718 108.5312 116.044 110.2261 110.5604 102.4222 110.2834 107.8808 111.3984 114.0515 110.4442 111.292 108.7527 108.1479 108.3264 111.2365 109.0336 123.9318 118.9292 117.1378 111.8263 108.5723 108.3557 110.5368 110.0104 107.4072 111.417 110.6014 111.0952 107.7747 107.9071 107.8973 122.244 115.773 121.9829 122.2675 118.6082 119.1237 118.624 120.4679 120.908 118.5239 120.5932 120.883 110.4273 122.7824 126.784 118.8678 119.6702 121.4619 114.8743 121.7531 123.3691 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -6.8465 109.1323 -127.4527 25.8002 148.9451 -90.2988 -16.7271 -136.4763 102.6758 32.2302 -86.4359 152.8656 -172.504 -0.754 90.2585 -150.4865 -32.2107 -79.8457 39.4093 157.6851 1.0583 -179.7943 172.156 -8.6966 0.2279 -179.1178 -0.8501 -179.955 0.3787 179.7124 -52.9301 -172.439 67.7399 63.1268 -56.3821 -176.2032 -175.6368 64.8543 -54.9668 -54.197 126.2191 -171.7874 8.6287 69.9814 -109.6025 -34.5912 83.2856 -150.8609 -153.1148 -35.2381 90.6154 80.2564 -161.8669 -36.0134 179.0947 -58.6815 57.6777 -66.8815 55.3423 171.7015 59.5796 -178.1966 -61.8373 0.033 179.9166 179.6238 -0.4926 -179.8894 -0.1678 0.4986 -179.7799 62.49 -177.6578 -57.8625 -58.6021 61.2502 -178.9546 -177.0536 -57.2013 62.5939 -179.9073 0.2178 0.202 -179.6729 -0.2122 179.7615 -179.9323 0.0414 -179.9567 0.1072 -0.0824 179.9816 179.9616 -0.1029 -0.012 179.9235 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00236 0.00366 0.00413 0.00466 0.00506 0.00624 0.00792 0.01160 0.01228 0.01679 0.01749 0.02042 0.02377 0.02426 0.02488 0.02716 0.02985 0.03473 0.03631 0.03703 0.03715 0.03851 0.04244 0.04324 0.04496 0.04543 0.04739 0.05159 0.05363 0.05865 0.05988 0.06780 0.07128 0.07314 0.08356 0.09002 0.09410 0.09861 0.10288 0.10979 0.11135 0.11161 0.11582 0.11796 0.11964 0.12048 0.12234 0.13254 0.14033 0.15040 0.15382 0.15928 0.15973 0.17913 0.18219 0.19079 0.19332 0.20038 0.21221 0.21505 0.22268 0.22608 0.23637 0.24031 0.25042 0.25301 0.25392 0.26193 0.28381 0.28711 0.29757 0.30613 0.30882 0.31983 0.32719 0.33036 0.33047 0.33246 0.33282 0.33741 0.34236 0.34528 0.34750 0.35299 0.35423 0.36144 0.36194 0.36376 0.36522 0.37147 0.37650 0.37937 0.39654 0.41267 0.41915 0.42512 0.45381 0.46395 0.48790 0.50246 0.53384 0.55078 Angle between quadratic step and forces= 70.56 degrees. 1 2 0.00021591 0.00000002 0.00000001 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 3.33819 3.32880 2.69013 2.74388 2.68327 2.71847 2.57689 2.74395 2.54112 2.49547 2.50659 2.57641 2.91674 2.89935 2.87256 2.86594 2.07133 2.07052 2.05624 2.05918 2.05219 2.64819 2.64158 2.89353 2.06890 2.06741 2.06742 2.06482 2.06793 2.63127 2.62796 2.04323 2.62411 2.04340 2.62317 2.04470 2.03632 2.03871 1.90307 1.88299 2.12732 1.91017 2.23512 1.79092 1.79126 1.85909 1.95646 1.91185 1.85684 1.94433 1.93375 1.77062 1.91064 1.89423 2.02535 1.92381 1.92964 1.78760 1.92481 1.88288 1.94427 1.99057 1.92761 1.94241 1.89809 1.88754 1.89065 1.94144 1.90299 2.16302 2.07571 2.04444 1.95174 1.89494 1.89116 1.92923 1.92004 1.87461 1.94459 1.93036 1.93898 1.88102 1.88333 1.88316 2.13356 2.02062 2.12900 2.13397 2.07010 2.07910 2.07038 2.10256 2.11024 2.06863 2.10475 2.10981 1.92732 2.14296 2.21280 2.07464 2.08864 2.11991 2.00493 2.12499 2.15320 -0.11949 1.90472 -2.22447 0.45030 2.59958 -1.57601 -0.29194 -2.38196 1.79203 0.56252 -1.50859 2.66801 -3.01076 -0.01316 1.57531 -2.62648 -0.56218 -1.39357 0.68782 2.75212 0.01847 -3.13800 3.00469 -0.15178 0.00398 -3.12619 -0.01484 -3.14081 0.00661 3.13657 -0.92380 -3.00963 1.18228 1.10177 -0.98405 -3.07533 -3.06544 1.13192 -0.95935 -0.94592 2.20294 -2.99826 0.15060 1.22141 -1.91292 -0.60373 1.45361 -2.63302 -2.67236 -0.61502 1.58154 1.40074 -2.82511 -0.62855 3.12579 -1.02419 1.00667 -1.16730 0.96591 2.99676 1.03986 -3.11012 -1.07927 0.00058 3.14014 3.13503 -0.00860 -3.13966 -0.00293 0.00870 -3.13775 1.09066 -3.10071 -1.00989 -1.02280 1.06902 -3.12335 -3.09017 -0.99835 1.09247 -3.13998 0.00380 0.00353 -3.13588 -0.00370 3.13743 -3.14041 0.00072 -3.14084 0.00187 -0.00144 3.14127 3.14092 -0.00180 -0.00021 3.14026 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00021 -0.00019 -0.00022 0.00014 0.00013 0.00012 0.00021 0.00019 0.00021 -0.00011 -0.00014 -0.00012 0.00012 -0.00001 -0.00017 -0.00017 -0.00016 -0.00001 -0.00002 -0.00001 0.00002 -0.00002 -0.00012 -0.00016 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00000 -0.00002 -0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00004 0.00000 -0.00004 -0.00000 -0.00004 -0.00001 -0.00002 0.00003 -0.00003 0.00000 0.00005 -0.00002 -0.00001 0.00004 -0.00002 0.00011 0.00010 0.00009 0.00009 0.00008 0.00007 0.00011 0.00010 0.00010 0.00011 0.00010 0.00008 0.00006 -0.00009 -0.00006 -0.00005 -0.00002 0.00005 0.00005 0.00006 0.00007 0.00007 0.00008 0.00006 0.00006 0.00007 -0.00004 -0.00004 -0.00003 -0.00003 0.00000 0.00000 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00003 0.00003 0.00004 0.00003 0.00003 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00002 0.00002 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00000 -0.00003 -0.00001 -0.00001 0.00001 -0.00000 0.00002 -0.00001 0.00002 0.00003 0.00001 -0.00000 -0.00001 -0.00004 0.00000 -0.00002 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00021 -0.00019 -0.00022 0.00014 0.00013 0.00012 0.00021 0.00019 0.00021 -0.00011 -0.00014 -0.00012 0.00012 -0.00001 -0.00017 -0.00017 -0.00016 -0.00001 -0.00002 -0.00001 0.00002 -0.00002 -0.00012 -0.00016 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00000 -0.00002 -0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00004 0.00000 -0.00004 -0.00000 -0.00004 -0.00001 -0.00002 0.00003 -0.00003 0.00000 0.00005 -0.00002 -0.00001 0.00004 -0.00002 0.00011 0.00010 0.00009 0.00009 0.00008 0.00007 0.00011 0.00010 0.00010 0.00011 0.00010 0.00008 0.00006 -0.00009 -0.00006 -0.00005 -0.00002 0.00005 0.00005 0.00006 0.00007 0.00007 0.00008 0.00006 0.00006 0.00007 -0.00004 -0.00004 -0.00003 -0.00003 0.00000 0.00000 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00003 0.00003 0.00004 0.00003 0.00003 3.33820 3.32880 2.69013 2.74388 2.68328 2.71846 2.57688 2.74396 2.54113 2.49548 2.50659 2.57641 2.91675 2.89933 2.87254 2.86595 2.07133 2.07053 2.05624 2.05918 2.05219 2.64819 2.64158 2.89352 2.06891 2.06741 2.06742 2.06482 2.06793 2.63128 2.62796 2.04324 2.62412 2.04340 2.62318 2.04470 2.03632 2.03871 1.90305 1.88300 2.12731 1.91017 2.23511 1.79093 1.79126 1.85910 1.95646 1.91185 1.85686 1.94433 1.93373 1.77061 1.91063 1.89423 2.02535 1.92383 1.92964 1.78763 1.92484 1.88288 1.94427 1.99056 1.92758 1.94242 1.89807 1.88754 1.89066 1.94144 1.90301 2.16301 2.07571 2.04445 1.95174 1.89492 1.89117 1.92924 1.92005 1.87461 1.94459 1.93036 1.93898 1.88103 1.88333 1.88316 2.13356 2.02063 2.12900 2.13397 2.07009 2.07911 2.07038 2.10255 2.11025 2.06863 2.10474 2.10981 1.92732 2.14296 2.21280 2.07464 2.08864 2.11991 2.00493 2.12500 2.15320 -0.11971 1.90453 -2.22469 0.45044 2.59971 -1.57589 -0.29174 -2.38177 1.79225 0.56241 -1.50873 2.66789 -3.01065 -0.01317 1.57514 -2.62665 -0.56235 -1.39358 0.68781 2.75211 0.01849 -3.13802 3.00457 -0.15194 0.00398 -3.12619 -0.01485 -3.14079 0.00662 3.13658 -0.92382 -3.00963 1.18227 1.10177 -0.98404 -3.07533 -3.06545 1.13193 -0.95936 -0.94595 2.20294 -2.99830 0.15059 1.22136 -1.91293 -0.60375 1.45364 -2.63305 -2.67236 -0.61497 1.58152 1.40073 -2.82507 -0.62858 3.12590 -1.02408 1.00676 -1.16722 0.96599 2.99683 1.03997 -3.11001 -1.07917 0.00069 3.14024 3.13510 -0.00853 -3.13975 -0.00299 0.00865 -3.13777 1.09071 -3.10066 -1.00983 -1.02273 1.06909 -3.12327 -3.09011 -0.99829 1.09254 -3.14002 0.00376 0.00350 -3.13591 -0.00370 3.13743 -3.14044 0.00070 -3.14086 0.00185 -0.00146 3.14124 3.14095 -0.00176 -0.00018 3.14029 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.000911 0.000216 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.855113e-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 1.4236 1.452 1.4199 1.4386 1.3636 1.452 1.3447 1.3205 1.3264 1.3634 1.5435 1.5343 1.5201 1.5166 1.0961 1.0957 1.0881 1.0897 1.086 1.4014 1.3979 1.5312 1.0948 1.094 1.094 1.0927 1.0943 1.3924 1.3907 1.0812 1.3886 1.0813 1.3881 1.082 1.0776 1.0788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 109.0379 107.8871 121.8864 109.4449 128.0632 102.6122 102.6316 106.5182 112.0968 109.5408 106.3892 111.4021 110.7959 101.4492 109.4718 108.5312 116.044 110.2261 110.5604 102.4222 110.2834 107.8808 111.3984 114.0515 110.4442 111.292 108.7527 108.1479 108.3264 111.2365 109.0336 123.9318 118.9292 117.1378 111.8263 108.5723 108.3557 110.5368 110.0104 107.4072 111.417 110.6014 111.0952 107.7747 107.9071 107.8973 122.244 115.773 121.9829 122.2675 118.6082 119.1237 118.624 120.4679 120.908 118.5239 120.5932 120.883 110.4273 122.7824 126.784 118.8678 119.6702 121.4619 114.8743 121.7531 123.3691 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -6.8465 109.1323 -127.4527 25.8002 148.9451 -90.2988 -16.7271 -136.4763 102.6758 32.2302 -86.4359 152.8656 -172.504 -0.754 90.2585 -150.4865 -32.2107 -79.8457 39.4093 157.6851 1.0583 -179.7943 172.156 -8.6966 0.2279 -179.1178 -0.8501 -179.955 0.3787 179.7124 -52.9301 -172.439 67.7399 63.1268 -56.3821 -176.2032 -175.6368 64.8543 -54.9668 -54.197 126.2191 -171.7874 8.6287 69.9814 -109.6025 -34.5912 83.2856 -150.8609 -153.1148 -35.2381 90.6154 80.2564 -161.8669 -36.0134 179.0947 -58.6815 57.6777 -66.8815 55.3423 171.7015 59.5796 -178.1966 -61.8373 0.033 179.9166 179.6238 -0.4926 -179.8894 -0.1678 0.4986 -179.7799 62.49 -177.6578 -57.8625 -58.6021 61.2502 -178.9546 -177.0536 -57.2013 62.5939 -179.9073 0.2178 0.202 -179.6729 -0.2122 179.7615 -179.9323 0.0414 -179.9567 0.1072 -0.0824 179.9816 179.9616 -0.1029 -0.012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2002.7036892515 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 -0.0436272861 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.383231 0.000000 3.079001 6.728409 0.000000 4.608600 6.705964 2.278621 0.000000 4.416136 8.235491 2.865532 2.850909 0.000000 4.465190 8.988191 3.125559 3.886468 1.363631 0.000000 6.455090 10.290413 4.379862 4.107508 2.193786 2.262132 0.000000 3.207899 6.094800 1.423554 1.419926 2.473530 3.300327 4.301404 0.000000 4.509221 7.741763 1.451998 2.306711 3.300412 3.532291 4.104529 2.341642 0.000000 5.155005 7.322415 2.301135 1.438555 3.668902 4.371409 4.464426 2.310930 1.520093 0.000000 3.418635 6.811953 2.462090 2.373875 1.452034 2.461657 3.601823 1.543474 3.369772 3.504872 0.000000 2.779535 4.561559 2.416932 2.441335 3.820743 4.617763 5.788178 1.534268 3.492587 3.261491 2.533344 0.000000 5.032132 8.175483 2.424139 3.670452 4.697537 4.656828 5.333036 3.607999 1.516592 2.575874 4.742618 4.419805 0.000000 6.554752 9.421025 3.793425 4.492240 5.607229 5.563127 5.707406 4.809190 2.524153 3.153075 5.884367 5.718040 1.531190 0.000000 1.766495 4.011229 3.020866 3.765322 4.549816 5.074775 6.646278 2.591940 4.334552 4.449215 3.238936 1.401364 5.004653 6.448394 0.000000 4.047942 4.015792 3.529026 2.737076 4.770741 5.758474 6.575220 2.526439 4.263727 3.539127 3.517434 1.397862 5.146162 6.252252 2.388490 0.000000 2.682960 2.719033 4.335601 4.875571 5.881662 6.443927 7.995623 3.872230 5.568952 5.531848 4.510359 2.443288 6.093176 7.506795 1.392406 2.777216 0.000000 4.544752 2.729588 4.708415 4.121562 6.055861 7.001734 7.934789 3.827859 5.512579 4.819058 4.716788 2.442047 6.210982 7.335857 2.780436 1.390658 2.422249 0.000000 5.699959 9.113010 3.716610 3.044739 1.344704 2.211015 1.326428 3.275158 3.667859 3.738430 2.514807 4.687822 5.097041 5.679492 5.637879 5.379632 6.935242 6.723118 0.000000 3.984847 1.761525 5.012769 4.995464 6.506723 7.273939 8.543875 4.333332 6.047761 5.663374 5.101873 2.800060 6.607499 7.885901 2.391571 2.388399 1.388622 1.388124 7.383499 0.000000 5.752601 10.153153 4.009210 4.451900 2.095166 1.320547 1.363377 4.232365 3.966526 4.744006 3.490392 5.677041 5.028903 5.601275 6.285485 6.698054 7.665883 8.011385 2.099796 8.414475 0.000000 5.017977 8.648466 2.078792 2.723946 2.855473 2.894468 3.177939 2.834516 1.096099 2.159674 3.397531 4.222915 2.160808 2.775139 5.060402 5.057078 6.375473 6.371958 3.019360 6.919069 3.041479 0.000000 5.292051 6.767341 2.757174 2.088721 4.617128 5.313076 5.556833 2.791477 2.174056 1.095674 4.206547 3.245254 2.704196 3.270566 4.367787 3.252118 5.247211 4.348511 4.788574 5.218392 5.784081 3.062228 0.000000 6.178795 8.241794 3.248581 2.052964 4.025363 4.745634 4.300983 3.204322 2.200661 1.088116 4.144440 4.242625 3.128423 3.207662 5.488956 4.375237 6.562982 5.650097 3.718693 6.609824 4.832136 2.424711 1.793702 0.000000 4.121800 6.697086 3.373265 2.567992 2.076806 3.293707 3.975101 2.151132 4.156928 3.929499 1.089672 2.788420 5.587371 6.643180 3.614184 3.401656 4.695174 4.531042 2.724289 5.058380 4.151739 4.203167 4.575557 4.447851 0.000000 2.714304 6.652597 2.804509 3.331039 2.066408 2.585880 4.236199 2.185390 3.981164 4.359910 1.085973 2.751931 5.182577 6.462304 2.957487 3.919644 4.191590 4.927240 3.326893 5.017070 3.818742 4.039369 4.965627 5.100073 1.771598 0.000000 4.854744 7.417124 2.644494 3.833846 5.290134 5.383340 6.202544 3.702951 2.134560 2.782955 5.043260 4.134105 1.094817 2.172404 4.620667 4.721926 5.528937 5.614710 5.792228 5.954580 5.918559 3.053349 2.482348 3.502975 5.823192 5.426980 0.000000 4.809096 8.540259 2.632832 4.370388 4.812684 4.472801 5.454938 4.010913 2.131187 3.484749 4.942593 4.823176 1.094026 2.165153 5.159442 5.755302 6.276834 6.781302 5.368293 6.989776 4.884797 2.484014 3.706693 4.067324 5.908130 5.187494 1.764132 0.000000 7.006610 9.300253 4.146127 4.302998 5.875089 6.063723 5.955343 4.902126 2.813805 2.872067 6.068783 5.736352 2.182849 1.094030 6.627794 6.031236 7.613679 7.092227 5.798811 7.801637 6.080024 3.171332 2.826981 2.713414 6.683510 6.772807 2.521604 3.081961 0.000000 7.096950 9.895069 4.589580 5.492902 6.585212 6.430329 6.693070 5.706865 3.471842 4.148620 6.824079 6.483227 2.171594 1.092656 7.075198 7.017721 8.047596 7.995710 6.724252 8.451229 6.482866 3.764853 4.096074 4.248669 7.625138 7.316361 2.525316 2.491579 1.766536 0.000000 6.957485 10.205537 4.108361 4.739697 5.394487 5.223202 5.108356 5.099053 2.773067 3.513693 5.938085 6.221711 2.179033 1.094302 6.992771 6.840798 8.156714 8.024055 5.312226 8.600035 5.024340 2.573805 3.918498 3.359458 6.706966 6.541115 3.085229 2.533819 1.769354 1.768134 0.000000 4.914457 4.866315 3.765275 2.310825 4.728069 5.840618 6.275945 2.686731 4.168661 3.110573 3.669159 2.137865 5.151143 6.047132 3.369083 1.081233 3.858446 2.136963 5.068097 3.367305 6.608053 4.889488 2.855907 3.743730 3.418153 4.324332 4.823355 5.905969 5.671142 6.885181 6.581539 0.000000 2.787738 2.861346 5.040790 5.853462 6.583291 6.993475 8.724323 4.743263 6.336212 6.464274 5.253150 3.419843 6.738225 8.197559 2.152888 3.858529 1.081318 3.403083 7.726130 2.154087 8.264330 7.116594 6.187781 7.518992 5.502558 4.751427 6.158708 6.779989 8.396945 8.656116 8.850792 4.939760 0.000000 5.626567 2.879105 5.603947 4.715007 6.858230 7.888362 8.625638 4.679637 6.249244 5.357746 5.565904 3.419010 6.927824 7.919565 3.862441 2.153202 3.403638 1.082009 7.386257 2.153951 8.827259 7.111993 4.795577 6.063177 5.252732 5.872267 6.296390 7.594615 7.544620 8.571844 8.634197 2.467602 4.298844 0.000000 6.197332 8.975939 4.181354 2.872468 2.130385 3.237043 2.152287 3.455688 4.062441 3.709595 2.837533 4.728354 5.538166 6.034383 5.837309 5.147445 7.038191 6.468418 1.077575 7.288764 3.156444 3.579864 4.694271 3.546146 2.667373 3.792870 6.131281 5.984029 5.959299 7.116379 5.742984 4.660995 7.915198 6.999778 0.000000 6.364117 11.030735 4.734321 5.426661 3.135671 2.099339 2.154237 5.161756 4.612862 5.558204 4.478648 6.586045 5.441750 5.896909 7.090659 7.666399 8.473030 8.966033 3.141281 9.302158 1.078841 3.631617 6.575605 5.612285 5.191482 4.677019 6.401997 5.131617 6.496426 6.668730 5.199901 7.610949 8.998479 9.810255 4.169296 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4545719 0.1516090 0.1405064 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= 2.40D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.45D-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 -1777.93821358867 -1777.93821359 1 1.772218592182e+03 -8.190606209650e+03 2.637783242520e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605319122 LenY= 6604971612 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11128 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 6606028800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 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= 2.49D+02 6.02D+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= 4.27D+01 9.23D-01. 108 vectors produced by pass 2 Test12= 4.08D-14 1.00D-09 XBig12= 3.02D-01 5.68D-02. 108 vectors produced by pass 3 Test12= 4.08D-14 1.00D-09 XBig12= 1.75D-03 3.30D-03. 108 vectors produced by pass 4 Test12= 4.08D-14 1.00D-09 XBig12= 6.55D-06 2.94D-04. 100 vectors produced by pass 5 Test12= 4.08D-14 1.00D-09 XBig12= 1.68D-08 1.31D-05. 48 vectors produced by pass 6 Test12= 4.08D-14 1.00D-09 XBig12= 2.51D-11 3.87D-07. 3 vectors produced by pass 7 Test12= 4.08D-14 1.00D-09 XBig12= 2.84D-14 1.09D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 691 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 297.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 365.284 -2.577 230.297 8.537 -31.564 297.729 374.331 -2.872 238.005 6.773 -39.107 328.638 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT108495.300S Wed Jul 21 13:15:48 2021 -6.70463867e-01 1.29935967e+00 -1.41114866e+00 3.65284078e+02 -2.57737426e+00 2.30297118e+02 8.53712967e+00 -3.15638773e+01 2.97728772e+02 -13.6183 -8.7750 -0.0021 -0.0013 -0.0007 4.3959 26.6515 41.1995 43.6173 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 26.4414 40.9526 43.3843 57.1871 85.2063 97.3405 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284.6212567|72.0558766|295.6667661|11.913683|9.6032425|313.021946 -0.000001429 -0.000001490 -0.000000359 0.000001354 -0.000001765 0.000002269 -0.000003056 0.000001839 -0.000002551 -0.000002334 0.000002038 0.000001002 0.000000822 -0.000004093 -0.000005095 0.000001927 0.000002678 0.000001716 -0.000001873 -0.000000079 -0.000000532 0.000002201 -0.000002349 0.000002850 0.000000873 -0.000000584 0.000005489 0.000007253 -0.000001933 -0.000008555 0.000002077 0.000005467 -0.000000637 0.000002191 -0.000000888 0.000001721 -0.000003798 -0.000000246 0.000000207 0.000002065 0.000002467 -0.000003275 -0.000002110 -0.000003070 0.000001755 0.000000288 0.000002534 0.000000497 0.000003323 0.000001097 0.000002822 -0.000000384 -0.000003120 0.000002863 -0.000002530 0.000001847 0.000002785 0.000002699 0.000000691 0.000000266 -0.000003577 -0.000000216 -0.000003129 0.000000861 -0.000000576 -0.000001983 -0.000004260 0.000000829 0.000001763 -0.000001799 0.000001982 -0.000000741 -0.000001267 -0.000001823 0.000000564 -0.000000453 0.000000222 -0.000000214 0.000002395 0.000000398 0.000000179 0.000000613 0.000001208 -0.000000655 0.000000686 0.000000834 -0.000000331 0.000000649 0.000001130 -0.000001357 -0.000000225 0.000001067 -0.000000886 -0.000001623 -0.000002588 0.000000899 0.000000829 -0.000001442 0.000001508 -0.000000825 -0.000001805 0.000001551 -0.000000924 -0.000001606 -0.000001090 -0.000000639 0.000001345 -0.000001316 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 21-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RR/water/CONF59/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction etaconazole_RR CONF59 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 2002.7036892515 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 -0.0436272861 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.383231 0.000000 3.079001 6.728409 0.000000 4.608600 6.705964 2.278621 0.000000 4.416136 8.235491 2.865532 2.850909 0.000000 4.465190 8.988191 3.125559 3.886468 1.363631 0.000000 6.455090 10.290413 4.379862 4.107508 2.193786 2.262132 0.000000 3.207899 6.094800 1.423554 1.419926 2.473530 3.300327 4.301404 0.000000 4.509221 7.741763 1.451998 2.306711 3.300412 3.532291 4.104529 2.341642 0.000000 5.155005 7.322415 2.301135 1.438555 3.668902 4.371409 4.464426 2.310930 1.520093 0.000000 3.418635 6.811953 2.462090 2.373875 1.452034 2.461657 3.601823 1.543474 3.369772 3.504872 0.000000 2.779535 4.561559 2.416932 2.441335 3.820743 4.617763 5.788178 1.534268 3.492587 3.261491 2.533344 0.000000 5.032132 8.175483 2.424139 3.670452 4.697537 4.656828 5.333036 3.607999 1.516592 2.575874 4.742618 4.419805 0.000000 6.554752 9.421025 3.793425 4.492240 5.607229 5.563127 5.707406 4.809190 2.524153 3.153075 5.884367 5.718040 1.531190 0.000000 1.766495 4.011229 3.020866 3.765322 4.549816 5.074775 6.646278 2.591940 4.334552 4.449215 3.238936 1.401364 5.004653 6.448394 0.000000 4.047942 4.015792 3.529026 2.737076 4.770741 5.758474 6.575220 2.526439 4.263727 3.539127 3.517434 1.397862 5.146162 6.252252 2.388490 0.000000 2.682960 2.719033 4.335601 4.875571 5.881662 6.443927 7.995623 3.872230 5.568952 5.531848 4.510359 2.443288 6.093176 7.506795 1.392406 2.777216 0.000000 4.544752 2.729588 4.708415 4.121562 6.055861 7.001734 7.934789 3.827859 5.512579 4.819058 4.716788 2.442047 6.210982 7.335857 2.780436 1.390658 2.422249 0.000000 5.699959 9.113010 3.716610 3.044739 1.344704 2.211015 1.326428 3.275158 3.667859 3.738430 2.514807 4.687822 5.097041 5.679492 5.637879 5.379632 6.935242 6.723118 0.000000 3.984847 1.761525 5.012769 4.995464 6.506723 7.273939 8.543875 4.333332 6.047761 5.663374 5.101873 2.800060 6.607499 7.885901 2.391571 2.388399 1.388622 1.388124 7.383499 0.000000 5.752601 10.153153 4.009210 4.451900 2.095166 1.320547 1.363377 4.232365 3.966526 4.744006 3.490392 5.677041 5.028903 5.601275 6.285485 6.698054 7.665883 8.011385 2.099796 8.414475 0.000000 5.017977 8.648466 2.078792 2.723946 2.855473 2.894468 3.177939 2.834516 1.096099 2.159674 3.397531 4.222915 2.160808 2.775139 5.060402 5.057078 6.375473 6.371958 3.019360 6.919069 3.041479 0.000000 5.292051 6.767341 2.757174 2.088721 4.617128 5.313076 5.556833 2.791477 2.174056 1.095674 4.206547 3.245254 2.704196 3.270566 4.367787 3.252118 5.247211 4.348511 4.788574 5.218392 5.784081 3.062228 0.000000 6.178795 8.241794 3.248581 2.052964 4.025363 4.745634 4.300983 3.204322 2.200661 1.088116 4.144440 4.242625 3.128423 3.207662 5.488956 4.375237 6.562982 5.650097 3.718693 6.609824 4.832136 2.424711 1.793702 0.000000 4.121800 6.697086 3.373265 2.567992 2.076806 3.293707 3.975101 2.151132 4.156928 3.929499 1.089672 2.788420 5.587371 6.643180 3.614184 3.401656 4.695174 4.531042 2.724289 5.058380 4.151739 4.203167 4.575557 4.447851 0.000000 2.714304 6.652597 2.804509 3.331039 2.066408 2.585880 4.236199 2.185390 3.981164 4.359910 1.085973 2.751931 5.182577 6.462304 2.957487 3.919644 4.191590 4.927240 3.326893 5.017070 3.818742 4.039369 4.965627 5.100073 1.771598 0.000000 4.854744 7.417124 2.644494 3.833846 5.290134 5.383340 6.202544 3.702951 2.134560 2.782955 5.043260 4.134105 1.094817 2.172404 4.620667 4.721926 5.528937 5.614710 5.792228 5.954580 5.918559 3.053349 2.482348 3.502975 5.823192 5.426980 0.000000 4.809096 8.540259 2.632832 4.370388 4.812684 4.472801 5.454938 4.010913 2.131187 3.484749 4.942593 4.823176 1.094026 2.165153 5.159442 5.755302 6.276834 6.781302 5.368293 6.989776 4.884797 2.484014 3.706693 4.067324 5.908130 5.187494 1.764132 0.000000 7.006610 9.300253 4.146127 4.302998 5.875089 6.063723 5.955343 4.902126 2.813805 2.872067 6.068783 5.736352 2.182849 1.094030 6.627794 6.031236 7.613679 7.092227 5.798811 7.801637 6.080024 3.171332 2.826981 2.713414 6.683510 6.772807 2.521604 3.081961 0.000000 7.096950 9.895069 4.589580 5.492902 6.585212 6.430329 6.693070 5.706865 3.471842 4.148620 6.824079 6.483227 2.171594 1.092656 7.075198 7.017721 8.047596 7.995710 6.724252 8.451229 6.482866 3.764853 4.096074 4.248669 7.625138 7.316361 2.525316 2.491579 1.766536 0.000000 6.957485 10.205537 4.108361 4.739697 5.394487 5.223202 5.108356 5.099053 2.773067 3.513693 5.938085 6.221711 2.179033 1.094302 6.992771 6.840798 8.156714 8.024055 5.312226 8.600035 5.024340 2.573805 3.918498 3.359458 6.706966 6.541115 3.085229 2.533819 1.769354 1.768134 0.000000 4.914457 4.866315 3.765275 2.310825 4.728069 5.840618 6.275945 2.686731 4.168661 3.110573 3.669159 2.137865 5.151143 6.047132 3.369083 1.081233 3.858446 2.136963 5.068097 3.367305 6.608053 4.889488 2.855907 3.743730 3.418153 4.324332 4.823355 5.905969 5.671142 6.885181 6.581539 0.000000 2.787738 2.861346 5.040790 5.853462 6.583291 6.993475 8.724323 4.743263 6.336212 6.464274 5.253150 3.419843 6.738225 8.197559 2.152888 3.858529 1.081318 3.403083 7.726130 2.154087 8.264330 7.116594 6.187781 7.518992 5.502558 4.751427 6.158708 6.779989 8.396945 8.656116 8.850792 4.939760 0.000000 5.626567 2.879105 5.603947 4.715007 6.858230 7.888362 8.625638 4.679637 6.249244 5.357746 5.565904 3.419010 6.927824 7.919565 3.862441 2.153202 3.403638 1.082009 7.386257 2.153951 8.827259 7.111993 4.795577 6.063177 5.252732 5.872267 6.296390 7.594615 7.544620 8.571844 8.634197 2.467602 4.298844 0.000000 6.197332 8.975939 4.181354 2.872468 2.130385 3.237043 2.152287 3.455688 4.062441 3.709595 2.837533 4.728354 5.538166 6.034383 5.837309 5.147445 7.038191 6.468418 1.077575 7.288764 3.156444 3.579864 4.694271 3.546146 2.667373 3.792870 6.131281 5.984029 5.959299 7.116379 5.742984 4.660995 7.915198 6.999778 0.000000 6.364117 11.030735 4.734321 5.426661 3.135671 2.099339 2.154237 5.161756 4.612862 5.558204 4.478648 6.586045 5.441750 5.896909 7.090659 7.666399 8.473030 8.966033 3.141281 9.302158 1.078841 3.631617 6.575605 5.612285 5.191482 4.677019 6.401997 5.131617 6.496426 6.668730 5.199901 7.610949 8.998479 9.810255 4.169296 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4545719 0.1516090 0.1405064 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= 2.40D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.45D-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 -1777.93821358859 -1777.93821359 1 1.772218593757e+03 -8.190606209675e+03 2.637783240971e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605319122 LenY= 6604971612 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1062.400S Wed Jul 21 13:17:02 2021 GINC-DUBNIO PAULAPLA 21-Jul-2021 0 Wavefunction etaconazole_RRCONF59 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.9382136 RMSD=3.661e-09 Dipole=-0.1722316,0.7698768,1.8726523 Quadrupole=7.4662177,-12.5460911,5.0798733,-9.7285687,-1.2405852,-1.5789994 PG=C01 [X(C14H15Cl2N3O2)] 0 1.2410295809 0.923151084 -2.2892962787 0 3.8907938866 4.1782157976 1.0815318199 0 -1.0699321437 -0.0769079587 -0.5174094273 0 -0.5654760876 -0.8079834929 1.5809630248 0 -0.2051026929 -2.8070622181 -0.4194115952 0 -0.8108830718 -2.9870850041 -1.6277628455 0 -1.6847970223 -4.3917761991 -0.0849216895 0 0.0082648772 -0.4593910064 0.3297654193 0 -2.3245911843 -0.3449743923 0.1624943797 0 -1.899622635 -0.2713642345 1.6201174148 0 0.7311822889 -1.7222836762 -0.1848265937 0 0.9902278242 0.711013368 0.4707603973 0 -3.3651849875 0.6658589033 -0.279583679 0 -4.7197508543 0.4184108706 0.3900902688 0 1.5777042901 1.3743498998 -0.6149080507 0 1.3384420424 1.1510337732 1.7510524586 0 2.4635060654 2.4343164073 -0.4399167915 0 2.2196451347 2.2065285823 1.9592358079 0 -0.749678503 -3.6419447663 0.4831607192 0 2.7717806533 2.8371596826 0.8527373326 0 -1.6829880013 -3.9454477265 -1.373170079 0 -2.6458620773 -1.3626441118 -0.0876373596 0 -1.8823928648 0.7634722129 1.9797244024 0 -2.4913577938 -0.8955444603 2.2866347473 0 1.4501936965 -2.0373846715 0.5708979672 0 1.2577717866 -1.5231998216 -1.1134855597 0 -2.9980198986 1.6700158276 -0.0440359295 0 -3.4678101214 0.6015965899 -1.3668885248 0 -4.6543054122 0.5285695112 1.4765911576 0 -5.4641292299 1.1310264778 0.0268051174 0 -5.0867852574 -0.5899497019 0.1756336316 0 0.9018266872 0.65358567 2.6060246221 0 2.8986232596 2.9321940558 -1.2955104319 0 2.4673732718 2.527374957 2.9624471039 0 -0.4318395287 -3.6765173161 1.5122140839 0 -2.3302778512 -4.3423341942 -2.1395866838 Gaussian 16 21-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RR/water/CONF59/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum etaconazole_RR CONF59 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 2002.7036892515 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 -0.0436272861 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.383231 0.000000 3.079001 6.728409 0.000000 4.608600 6.705964 2.278621 0.000000 4.416136 8.235491 2.865532 2.850909 0.000000 4.465190 8.988191 3.125559 3.886468 1.363631 0.000000 6.455090 10.290413 4.379862 4.107508 2.193786 2.262132 0.000000 3.207899 6.094800 1.423554 1.419926 2.473530 3.300327 4.301404 0.000000 4.509221 7.741763 1.451998 2.306711 3.300412 3.532291 4.104529 2.341642 0.000000 5.155005 7.322415 2.301135 1.438555 3.668902 4.371409 4.464426 2.310930 1.520093 0.000000 3.418635 6.811953 2.462090 2.373875 1.452034 2.461657 3.601823 1.543474 3.369772 3.504872 0.000000 2.779535 4.561559 2.416932 2.441335 3.820743 4.617763 5.788178 1.534268 3.492587 3.261491 2.533344 0.000000 5.032132 8.175483 2.424139 3.670452 4.697537 4.656828 5.333036 3.607999 1.516592 2.575874 4.742618 4.419805 0.000000 6.554752 9.421025 3.793425 4.492240 5.607229 5.563127 5.707406 4.809190 2.524153 3.153075 5.884367 5.718040 1.531190 0.000000 1.766495 4.011229 3.020866 3.765322 4.549816 5.074775 6.646278 2.591940 4.334552 4.449215 3.238936 1.401364 5.004653 6.448394 0.000000 4.047942 4.015792 3.529026 2.737076 4.770741 5.758474 6.575220 2.526439 4.263727 3.539127 3.517434 1.397862 5.146162 6.252252 2.388490 0.000000 2.682960 2.719033 4.335601 4.875571 5.881662 6.443927 7.995623 3.872230 5.568952 5.531848 4.510359 2.443288 6.093176 7.506795 1.392406 2.777216 0.000000 4.544752 2.729588 4.708415 4.121562 6.055861 7.001734 7.934789 3.827859 5.512579 4.819058 4.716788 2.442047 6.210982 7.335857 2.780436 1.390658 2.422249 0.000000 5.699959 9.113010 3.716610 3.044739 1.344704 2.211015 1.326428 3.275158 3.667859 3.738430 2.514807 4.687822 5.097041 5.679492 5.637879 5.379632 6.935242 6.723118 0.000000 3.984847 1.761525 5.012769 4.995464 6.506723 7.273939 8.543875 4.333332 6.047761 5.663374 5.101873 2.800060 6.607499 7.885901 2.391571 2.388399 1.388622 1.388124 7.383499 0.000000 5.752601 10.153153 4.009210 4.451900 2.095166 1.320547 1.363377 4.232365 3.966526 4.744006 3.490392 5.677041 5.028903 5.601275 6.285485 6.698054 7.665883 8.011385 2.099796 8.414475 0.000000 5.017977 8.648466 2.078792 2.723946 2.855473 2.894468 3.177939 2.834516 1.096099 2.159674 3.397531 4.222915 2.160808 2.775139 5.060402 5.057078 6.375473 6.371958 3.019360 6.919069 3.041479 0.000000 5.292051 6.767341 2.757174 2.088721 4.617128 5.313076 5.556833 2.791477 2.174056 1.095674 4.206547 3.245254 2.704196 3.270566 4.367787 3.252118 5.247211 4.348511 4.788574 5.218392 5.784081 3.062228 0.000000 6.178795 8.241794 3.248581 2.052964 4.025363 4.745634 4.300983 3.204322 2.200661 1.088116 4.144440 4.242625 3.128423 3.207662 5.488956 4.375237 6.562982 5.650097 3.718693 6.609824 4.832136 2.424711 1.793702 0.000000 4.121800 6.697086 3.373265 2.567992 2.076806 3.293707 3.975101 2.151132 4.156928 3.929499 1.089672 2.788420 5.587371 6.643180 3.614184 3.401656 4.695174 4.531042 2.724289 5.058380 4.151739 4.203167 4.575557 4.447851 0.000000 2.714304 6.652597 2.804509 3.331039 2.066408 2.585880 4.236199 2.185390 3.981164 4.359910 1.085973 2.751931 5.182577 6.462304 2.957487 3.919644 4.191590 4.927240 3.326893 5.017070 3.818742 4.039369 4.965627 5.100073 1.771598 0.000000 4.854744 7.417124 2.644494 3.833846 5.290134 5.383340 6.202544 3.702951 2.134560 2.782955 5.043260 4.134105 1.094817 2.172404 4.620667 4.721926 5.528937 5.614710 5.792228 5.954580 5.918559 3.053349 2.482348 3.502975 5.823192 5.426980 0.000000 4.809096 8.540259 2.632832 4.370388 4.812684 4.472801 5.454938 4.010913 2.131187 3.484749 4.942593 4.823176 1.094026 2.165153 5.159442 5.755302 6.276834 6.781302 5.368293 6.989776 4.884797 2.484014 3.706693 4.067324 5.908130 5.187494 1.764132 0.000000 7.006610 9.300253 4.146127 4.302998 5.875089 6.063723 5.955343 4.902126 2.813805 2.872067 6.068783 5.736352 2.182849 1.094030 6.627794 6.031236 7.613679 7.092227 5.798811 7.801637 6.080024 3.171332 2.826981 2.713414 6.683510 6.772807 2.521604 3.081961 0.000000 7.096950 9.895069 4.589580 5.492902 6.585212 6.430329 6.693070 5.706865 3.471842 4.148620 6.824079 6.483227 2.171594 1.092656 7.075198 7.017721 8.047596 7.995710 6.724252 8.451229 6.482866 3.764853 4.096074 4.248669 7.625138 7.316361 2.525316 2.491579 1.766536 0.000000 6.957485 10.205537 4.108361 4.739697 5.394487 5.223202 5.108356 5.099053 2.773067 3.513693 5.938085 6.221711 2.179033 1.094302 6.992771 6.840798 8.156714 8.024055 5.312226 8.600035 5.024340 2.573805 3.918498 3.359458 6.706966 6.541115 3.085229 2.533819 1.769354 1.768134 0.000000 4.914457 4.866315 3.765275 2.310825 4.728069 5.840618 6.275945 2.686731 4.168661 3.110573 3.669159 2.137865 5.151143 6.047132 3.369083 1.081233 3.858446 2.136963 5.068097 3.367305 6.608053 4.889488 2.855907 3.743730 3.418153 4.324332 4.823355 5.905969 5.671142 6.885181 6.581539 0.000000 2.787738 2.861346 5.040790 5.853462 6.583291 6.993475 8.724323 4.743263 6.336212 6.464274 5.253150 3.419843 6.738225 8.197559 2.152888 3.858529 1.081318 3.403083 7.726130 2.154087 8.264330 7.116594 6.187781 7.518992 5.502558 4.751427 6.158708 6.779989 8.396945 8.656116 8.850792 4.939760 0.000000 5.626567 2.879105 5.603947 4.715007 6.858230 7.888362 8.625638 4.679637 6.249244 5.357746 5.565904 3.419010 6.927824 7.919565 3.862441 2.153202 3.403638 1.082009 7.386257 2.153951 8.827259 7.111993 4.795577 6.063177 5.252732 5.872267 6.296390 7.594615 7.544620 8.571844 8.634197 2.467602 4.298844 0.000000 6.197332 8.975939 4.181354 2.872468 2.130385 3.237043 2.152287 3.455688 4.062441 3.709595 2.837533 4.728354 5.538166 6.034383 5.837309 5.147445 7.038191 6.468418 1.077575 7.288764 3.156444 3.579864 4.694271 3.546146 2.667373 3.792870 6.131281 5.984029 5.959299 7.116379 5.742984 4.660995 7.915198 6.999778 0.000000 6.364117 11.030735 4.734321 5.426661 3.135671 2.099339 2.154237 5.161756 4.612862 5.558204 4.478648 6.586045 5.441750 5.896909 7.090659 7.666399 8.473030 8.966033 3.141281 9.302158 1.078841 3.631617 6.575605 5.612285 5.191482 4.677019 6.401997 5.131617 6.496426 6.668730 5.199901 7.610949 8.998479 9.810255 4.169296 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4545719 0.1516090 0.1405064 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= 2.40D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.45D-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 -1777.93821358859 -1777.93821359 1 1.772218593757e+03 -8.190606209675e+03 2.637783240971e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605319122 LenY= 6604971612 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 5.0213 246.92 0.0028 0.000 83 86 -0.39288 84 86 -0.16886 85 86 -0.10858 85 87 0.54195 -1777.75368491 2 Singlet-A 5.4942 225.67 0.1736 0.000 83 86 -0.14669 83 87 0.25290 84 86 0.14526 85 86 0.60056 3 Singlet-A 5.5307 224.18 0.0071 0.000 82 86 0.19719 83 86 -0.21469 84 86 0.60210 85 86 -0.17629 4 Singlet-A 5.6656 218.84 0.0015 0.000 82 87 0.21552 83 87 -0.21564 84 87 0.63312 5 Singlet-A 5.7566 215.38 0.0006 0.000 85 88 0.52666 85 89 0.44832 6 Singlet-A 5.9432 208.61 0.0224 0.000 81 86 0.25426 82 86 0.60327 83 87 -0.11754 84 86 -0.18945 7 Singlet-A 6.0265 205.73 0.2259 0.000 81 87 0.13482 82 87 0.17293 83 86 0.29902 83 88 0.37664 83 89 0.29164 84 88 0.13379 84 89 0.13182 85 87 0.23529 8 Singlet-A 6.0395 205.29 0.2496 0.000 81 87 -0.17198 82 86 -0.13856 82 87 -0.27484 83 86 -0.25535 83 87 -0.15051 83 88 0.27958 83 89 0.28054 84 88 0.16683 84 89 0.11939 85 87 -0.21534 9 Singlet-A 6.0737 204.13 0.3126 0.000 81 86 0.15094 81 87 0.14192 82 87 0.45105 83 86 -0.13784 83 87 -0.29445 84 87 -0.24072 85 86 0.15992 85 87 -0.12128 85 89 -0.12713 10 Singlet-A 6.0950 203.42 0.1800 0.000 82 87 0.30115 83 86 -0.26031 83 87 0.42808 84 86 -0.12790 85 86 -0.18530 85 87 -0.21658 PT51718.700S Wed Jul 21 14:11:08 2021 GINC-DUBNIO PAULAPLA 21-Jul-2021 0 Electronic spectrum etaconazole_RR CONF59 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.9382136 RMSD=3.514e-09 PG=C01 [X(C14H15Cl2N3O2)] 0 1.2410295809 0.923151084 -2.2892962787 0 3.8907938866 4.1782157976 1.0815318199 0 -1.0699321437 -0.0769079587 -0.5174094273 0 -0.5654760876 -0.8079834929 1.5809630248 0 -0.2051026929 -2.8070622181 -0.4194115952 0 -0.8108830718 -2.9870850041 -1.6277628455 0 -1.6847970223 -4.3917761991 -0.0849216895 0 0.0082648772 -0.4593910064 0.3297654193 0 -2.3245911843 -0.3449743923 0.1624943797 0 -1.899622635 -0.2713642345 1.6201174148 0 0.7311822889 -1.7222836762 -0.1848265937 0 0.9902278242 0.711013368 0.4707603973 0 -3.3651849875 0.6658589033 -0.279583679 0 -4.7197508543 0.4184108706 0.3900902688 0 1.5777042901 1.3743498998 -0.6149080507 0 1.3384420424 1.1510337732 1.7510524586 0 2.4635060654 2.4343164073 -0.4399167915 0 2.2196451347 2.2065285823 1.9592358079 0 -0.749678503 -3.6419447663 0.4831607192 0 2.7717806533 2.8371596826 0.8527373326 0 -1.6829880013 -3.9454477265 -1.373170079 0 -2.6458620773 -1.3626441118 -0.0876373596 0 -1.8823928648 0.7634722129 1.9797244024 0 -2.4913577938 -0.8955444603 2.2866347473 0 1.4501936965 -2.0373846715 0.5708979672 0 1.2577717866 -1.5231998216 -1.1134855597 0 -2.9980198986 1.6700158276 -0.0440359295 0 -3.4678101214 0.6015965899 -1.3668885248 0 -4.6543054122 0.5285695112 1.4765911576 0 -5.4641292299 1.1310264778 0.0268051174 0 -5.0867852574 -0.5899497019 0.1756336316 0 0.9018266872 0.65358567 2.6060246221 0 2.8986232596 2.9321940558 -1.2955104319 0 2.4673732718 2.527374957 2.9624471039 0 -0.4318395287 -3.6765173161 1.5122140839 0 -2.3302778512 -4.3423341942 -2.1395866838 Gaussian 16 21-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RR/water/CONF59/o #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point etaconazole_RR CONF59 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 2002.7036892515 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 -0.0436272861 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.383231 0.000000 3.079001 6.728409 0.000000 4.608600 6.705964 2.278621 0.000000 4.416136 8.235491 2.865532 2.850909 0.000000 4.465190 8.988191 3.125559 3.886468 1.363631 0.000000 6.455090 10.290413 4.379862 4.107508 2.193786 2.262132 0.000000 3.207899 6.094800 1.423554 1.419926 2.473530 3.300327 4.301404 0.000000 4.509221 7.741763 1.451998 2.306711 3.300412 3.532291 4.104529 2.341642 0.000000 5.155005 7.322415 2.301135 1.438555 3.668902 4.371409 4.464426 2.310930 1.520093 0.000000 3.418635 6.811953 2.462090 2.373875 1.452034 2.461657 3.601823 1.543474 3.369772 3.504872 0.000000 2.779535 4.561559 2.416932 2.441335 3.820743 4.617763 5.788178 1.534268 3.492587 3.261491 2.533344 0.000000 5.032132 8.175483 2.424139 3.670452 4.697537 4.656828 5.333036 3.607999 1.516592 2.575874 4.742618 4.419805 0.000000 6.554752 9.421025 3.793425 4.492240 5.607229 5.563127 5.707406 4.809190 2.524153 3.153075 5.884367 5.718040 1.531190 0.000000 1.766495 4.011229 3.020866 3.765322 4.549816 5.074775 6.646278 2.591940 4.334552 4.449215 3.238936 1.401364 5.004653 6.448394 0.000000 4.047942 4.015792 3.529026 2.737076 4.770741 5.758474 6.575220 2.526439 4.263727 3.539127 3.517434 1.397862 5.146162 6.252252 2.388490 0.000000 2.682960 2.719033 4.335601 4.875571 5.881662 6.443927 7.995623 3.872230 5.568952 5.531848 4.510359 2.443288 6.093176 7.506795 1.392406 2.777216 0.000000 4.544752 2.729588 4.708415 4.121562 6.055861 7.001734 7.934789 3.827859 5.512579 4.819058 4.716788 2.442047 6.210982 7.335857 2.780436 1.390658 2.422249 0.000000 5.699959 9.113010 3.716610 3.044739 1.344704 2.211015 1.326428 3.275158 3.667859 3.738430 2.514807 4.687822 5.097041 5.679492 5.637879 5.379632 6.935242 6.723118 0.000000 3.984847 1.761525 5.012769 4.995464 6.506723 7.273939 8.543875 4.333332 6.047761 5.663374 5.101873 2.800060 6.607499 7.885901 2.391571 2.388399 1.388622 1.388124 7.383499 0.000000 5.752601 10.153153 4.009210 4.451900 2.095166 1.320547 1.363377 4.232365 3.966526 4.744006 3.490392 5.677041 5.028903 5.601275 6.285485 6.698054 7.665883 8.011385 2.099796 8.414475 0.000000 5.017977 8.648466 2.078792 2.723946 2.855473 2.894468 3.177939 2.834516 1.096099 2.159674 3.397531 4.222915 2.160808 2.775139 5.060402 5.057078 6.375473 6.371958 3.019360 6.919069 3.041479 0.000000 5.292051 6.767341 2.757174 2.088721 4.617128 5.313076 5.556833 2.791477 2.174056 1.095674 4.206547 3.245254 2.704196 3.270566 4.367787 3.252118 5.247211 4.348511 4.788574 5.218392 5.784081 3.062228 0.000000 6.178795 8.241794 3.248581 2.052964 4.025363 4.745634 4.300983 3.204322 2.200661 1.088116 4.144440 4.242625 3.128423 3.207662 5.488956 4.375237 6.562982 5.650097 3.718693 6.609824 4.832136 2.424711 1.793702 0.000000 4.121800 6.697086 3.373265 2.567992 2.076806 3.293707 3.975101 2.151132 4.156928 3.929499 1.089672 2.788420 5.587371 6.643180 3.614184 3.401656 4.695174 4.531042 2.724289 5.058380 4.151739 4.203167 4.575557 4.447851 0.000000 2.714304 6.652597 2.804509 3.331039 2.066408 2.585880 4.236199 2.185390 3.981164 4.359910 1.085973 2.751931 5.182577 6.462304 2.957487 3.919644 4.191590 4.927240 3.326893 5.017070 3.818742 4.039369 4.965627 5.100073 1.771598 0.000000 4.854744 7.417124 2.644494 3.833846 5.290134 5.383340 6.202544 3.702951 2.134560 2.782955 5.043260 4.134105 1.094817 2.172404 4.620667 4.721926 5.528937 5.614710 5.792228 5.954580 5.918559 3.053349 2.482348 3.502975 5.823192 5.426980 0.000000 4.809096 8.540259 2.632832 4.370388 4.812684 4.472801 5.454938 4.010913 2.131187 3.484749 4.942593 4.823176 1.094026 2.165153 5.159442 5.755302 6.276834 6.781302 5.368293 6.989776 4.884797 2.484014 3.706693 4.067324 5.908130 5.187494 1.764132 0.000000 7.006610 9.300253 4.146127 4.302998 5.875089 6.063723 5.955343 4.902126 2.813805 2.872067 6.068783 5.736352 2.182849 1.094030 6.627794 6.031236 7.613679 7.092227 5.798811 7.801637 6.080024 3.171332 2.826981 2.713414 6.683510 6.772807 2.521604 3.081961 0.000000 7.096950 9.895069 4.589580 5.492902 6.585212 6.430329 6.693070 5.706865 3.471842 4.148620 6.824079 6.483227 2.171594 1.092656 7.075198 7.017721 8.047596 7.995710 6.724252 8.451229 6.482866 3.764853 4.096074 4.248669 7.625138 7.316361 2.525316 2.491579 1.766536 0.000000 6.957485 10.205537 4.108361 4.739697 5.394487 5.223202 5.108356 5.099053 2.773067 3.513693 5.938085 6.221711 2.179033 1.094302 6.992771 6.840798 8.156714 8.024055 5.312226 8.600035 5.024340 2.573805 3.918498 3.359458 6.706966 6.541115 3.085229 2.533819 1.769354 1.768134 0.000000 4.914457 4.866315 3.765275 2.310825 4.728069 5.840618 6.275945 2.686731 4.168661 3.110573 3.669159 2.137865 5.151143 6.047132 3.369083 1.081233 3.858446 2.136963 5.068097 3.367305 6.608053 4.889488 2.855907 3.743730 3.418153 4.324332 4.823355 5.905969 5.671142 6.885181 6.581539 0.000000 2.787738 2.861346 5.040790 5.853462 6.583291 6.993475 8.724323 4.743263 6.336212 6.464274 5.253150 3.419843 6.738225 8.197559 2.152888 3.858529 1.081318 3.403083 7.726130 2.154087 8.264330 7.116594 6.187781 7.518992 5.502558 4.751427 6.158708 6.779989 8.396945 8.656116 8.850792 4.939760 0.000000 5.626567 2.879105 5.603947 4.715007 6.858230 7.888362 8.625638 4.679637 6.249244 5.357746 5.565904 3.419010 6.927824 7.919565 3.862441 2.153202 3.403638 1.082009 7.386257 2.153951 8.827259 7.111993 4.795577 6.063177 5.252732 5.872267 6.296390 7.594615 7.544620 8.571844 8.634197 2.467602 4.298844 0.000000 6.197332 8.975939 4.181354 2.872468 2.130385 3.237043 2.152287 3.455688 4.062441 3.709595 2.837533 4.728354 5.538166 6.034383 5.837309 5.147445 7.038191 6.468418 1.077575 7.288764 3.156444 3.579864 4.694271 3.546146 2.667373 3.792870 6.131281 5.984029 5.959299 7.116379 5.742984 4.660995 7.915198 6.999778 0.000000 6.364117 11.030735 4.734321 5.426661 3.135671 2.099339 2.154237 5.161756 4.612862 5.558204 4.478648 6.586045 5.441750 5.896909 7.090659 7.666399 8.473030 8.966033 3.141281 9.302158 1.078841 3.631617 6.575605 5.612285 5.191482 4.677019 6.401997 5.131617 6.496426 6.668730 5.199901 7.610949 8.998479 9.810255 4.169296 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4545719 0.1516090 0.1405064 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= 1.06D-06 NBF= 970 NBsUse= 967 1.00D-06 EigRej= 4.82D-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 -1777.94232744581 -1778.00603282661 -0.063705380790 -1778.00595923494 0.000073591663 -1778.00649282277 -0.000533587830 -1778.00652741018 -0.000034587410 -1778.00653157024 -0.000004160057 -1778.00653204954 -0.000000479301 -1778.00653208479 -0.000000035251 -1778.00653208974 -0.000000004947 -1778.00653209030 -0.000000000558 -1778.00653209015 0.000000000150 -1778.00653209035 -0.000000000207 -1778.00653209 12 1.771902974602e+03 -8.190712223129e+03 2.638136555078e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6603598898 LenY= 6602396586 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT46733.800S Wed Jul 21 14:59:58 2021 GINC-DUBNIO PAULAPLA 21-Jul-2021 0 Single Point etaconazole_RR CONF59 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1778.0065321 RMSD=5.937e-09 Dipole=-0.1539619,0.749697,1.842715 Quadrupole=7.1918102,-12.3265512,5.134741,-9.8240192,-1.1333331,-1.6935655 PG=C01 [X(C14H15Cl2N3O2)] 0 1.2410295809 0.923151084 -2.2892962787 0 3.8907938866 4.1782157976 1.0815318199 0 -1.0699321437 -0.0769079587 -0.5174094273 0 -0.5654760876 -0.8079834929 1.5809630248 0 -0.2051026929 -2.8070622181 -0.4194115952 0 -0.8108830718 -2.9870850041 -1.6277628455 0 -1.6847970223 -4.3917761991 -0.0849216895 0 0.0082648772 -0.4593910064 0.3297654193 0 -2.3245911843 -0.3449743923 0.1624943797 0 -1.899622635 -0.2713642345 1.6201174148 0 0.7311822889 -1.7222836762 -0.1848265937 0 0.9902278242 0.711013368 0.4707603973 0 -3.3651849875 0.6658589033 -0.279583679 0 -4.7197508543 0.4184108706 0.3900902688 0 1.5777042901 1.3743498998 -0.6149080507 0 1.3384420424 1.1510337732 1.7510524586 0 2.4635060654 2.4343164073 -0.4399167915 0 2.2196451347 2.2065285823 1.9592358079 0 -0.749678503 -3.6419447663 0.4831607192 0 2.7717806533 2.8371596826 0.8527373326 0 -1.6829880013 -3.9454477265 -1.373170079 0 -2.6458620773 -1.3626441118 -0.0876373596 0 -1.8823928648 0.7634722129 1.9797244024 0 -2.4913577938 -0.8955444603 2.2866347473 0 1.4501936965 -2.0373846715 0.5708979672 0 1.2577717866 -1.5231998216 -1.1134855597 0 -2.9980198986 1.6700158276 -0.0440359295 0 -3.4678101214 0.6015965899 -1.3668885248 0 -4.6543054122 0.5285695112 1.4765911576 0 -5.4641292299 1.1310264778 0.0268051174 0 -5.0867852574 -0.5899497019 0.1756336316 0 0.9018266872 0.65358567 2.6060246221 0 2.8986232596 2.9321940558 -1.2955104319 0 2.4673732718 2.527374957 2.9624471039 0 -0.4318395287 -3.6765173161 1.5122140839 0 -2.3302778512 -4.3423341942 -2.1395866838