Gaussian 16 GINC-DEPAZ21 PAULAPLA Optimization propiconazole_RS CONF11 octanol EM64L-G16RevC.01 18-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 89 89 602 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C15H17Cl2N3O2)] C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 325.08539999999977 0 1 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2651759/Gau-2479.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2651759/" chk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/octanol/CONF11/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 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=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 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 propiconazole_RS CONF11 octanol 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 35 35 16 16 14 14 14 12 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 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 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 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 0 1 1 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 -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 R39 R40 R41 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.7327 1.7289 1.3969 1.4299 1.3909 1.4154 1.3351 1.439 1.3366 1.3078 1.3107 1.3483 1.5329 1.5294 1.5351 1.5156 1.0954 1.0903 1.0947 1.5234 1.0958 1.0948 1.0875 1.0901 1.3931 1.3912 1.5212 1.0945 1.0929 1.3862 1.3848 1.0806 1.092 1.092 1.0908 1.3839 1.0812 1.3825 1.0812 1.0786 1.0791 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 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 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 108.9107 105.9654 121.1683 109.8491 128.8236 102.6767 102.6519 105.748 108.5002 110.1547 107.9836 112.339 111.859 102.9937 109.9143 109.3272 113.8896 110.6788 109.7929 103.7688 108.4436 111.2417 113.194 111.8042 108.3214 114.0551 109.3503 107.3259 110.1873 109.1941 106.4121 111.6689 107.8438 109.3738 110.882 108.9139 108.0819 123.2431 119.5949 117.1083 112.1388 109.3704 109.8972 109.5071 109.425 106.3328 121.7424 116.3103 121.9433 122.2701 119.5121 118.2173 111.3796 111.4001 111.4796 107.4409 107.4716 107.4505 118.9353 120.3246 120.7394 118.7641 120.1689 121.0669 109.987 123.1739 126.8354 119.1676 119.8581 120.9741 114.8321 121.752 123.4151 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D97 D98 D99 D100 D101 D102 D103 D104 D105 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 37 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 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 29 5 28 29 5 28 29 15 16 15 16 15 16 4 24 25 4 24 25 4 24 25 14 26 27 14 26 27 14 26 27 17 30 31 17 30 31 17 30 31 1 18 1 18 19 32 19 32 33 34 35 33 34 35 33 34 35 21 36 21 36 21 37 21 37 2 19 2 19 2 18 2 18 -26.6855 -142.3194 94.9268 6.756 128.4677 -110.9531 36.6943 152.6803 -83.499 -31.4901 -152.0992 88.8781 176.3215 0.5198 -94.8807 27.1809 144.4924 80.0485 -157.8899 -40.5784 -0.5866 -179.9348 -175.9748 4.677 -0.3003 179.3901 0.3694 179.6878 -0.0365 -179.721 -72.1787 167.5244 48.7164 173.6474 53.3505 -65.4575 49.5373 -70.7596 170.4324 -166.8282 15.9164 -49.222 133.5225 72.4127 -104.8427 14.9206 132.2671 -105.066 -104.0606 13.2859 135.9528 131.6736 -110.9799 11.687 60.1926 -63.6764 -178.7162 175.1542 51.2853 -63.7546 -60.105 176.0261 60.9863 177.1063 55.4266 -60.9496 -59.4768 178.8435 62.4673 57.0587 -64.621 179.0028 1.086 -178.1613 178.405 -0.8423 178.0627 -1.6565 0.6413 -179.0779 -58.3675 61.5749 -178.4027 63.2339 -176.8237 -56.8013 179.4193 -60.6383 59.3841 -178.7507 0.9455 0.5352 -179.7686 -0.1367 179.9527 179.586 -0.3247 179.8198 0.0064 0.1248 -179.6886 179.9874 -0.2005 -0.1028 179.7094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 624 A 602 A 962 624 2187.5899007373 39 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= 602 RedAO= T EigKep= 1.77D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 8.22D-07 NBFU= 599 Berny optimization. local minimum Step number 22 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00048 0.00178 0.00389 0.00447 0.00490 0.00538 0.00810 0.01402 0.01554 0.01754 0.02143 0.02263 0.02277 0.02284 0.02291 0.02307 0.02340 0.02639 0.02640 0.03242 0.03555 0.03621 0.03847 0.04528 0.04738 0.04907 0.04920 0.05065 0.05429 0.05453 0.05551 0.05583 0.05682 0.06472 0.07624 0.07794 0.08383 0.08530 0.09009 0.09345 0.10879 0.11175 0.11357 0.12210 0.12296 0.13147 0.15043 0.15715 0.15831 0.15939 0.15992 0.16000 0.16001 0.16007 0.16031 0.16467 0.19600 0.20353 0.20680 0.21897 0.22246 0.22369 0.22864 0.23291 0.23916 0.24706 0.24829 0.24944 0.25693 0.27071 0.29036 0.29341 0.29833 0.30097 0.30393 0.31321 0.32455 0.32554 0.34185 0.34219 0.34268 0.34306 0.34314 0.34492 0.34585 0.34614 0.34717 0.34766 0.34883 0.35282 0.35816 0.35854 0.35926 0.36124 0.36178 0.38004 0.39455 0.40160 0.41961 0.43678 0.43918 0.45801 0.47923 0.48395 0.48849 0.49135 0.51904 0.53272 0.55870 0.60450 0.63243 -8.16488552e-06 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 R39 R40 R41 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 A68 A69 A70 A71 A72 A73 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 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.33634 3.32950 2.67524 2.74940 2.66865 2.71797 2.57167 2.74411 2.54336 2.49567 2.50371 2.57445 2.90385 2.90920 2.91476 2.87185 2.06823 2.05876 2.06771 2.89272 2.07285 2.07282 2.05395 2.05851 2.64660 2.64147 2.89082 2.07299 2.06901 2.63113 2.62724 2.04387 2.06997 2.06988 2.06791 2.62462 2.04390 2.62313 2.04522 2.03785 2.03985 1.89185 1.84088 2.11927 1.91240 2.24815 1.79300 1.79732 1.83673 1.88322 1.92906 1.87504 1.96341 1.96967 1.79951 1.90570 1.88791 2.00178 1.93248 1.92915 1.81679 1.87850 1.91961 1.97859 1.95094 1.91535 1.98205 1.89278 1.87765 1.92492 1.91365 1.86886 1.95226 1.88649 1.90576 1.92842 1.88005 1.91065 2.16168 2.07596 2.04489 1.96388 1.90364 1.90704 1.91430 1.91361 1.85834 2.13232 2.02273 2.12805 2.13486 2.06783 2.08048 1.94038 1.93892 1.94323 1.87844 1.88028 1.87970 2.07106 2.10310 2.10901 2.06755 2.10573 2.10990 1.92193 2.14236 2.21889 2.07512 2.08820 2.11985 2.00010 2.12698 2.15609 -0.51266 -2.51058 1.61134 0.16212 2.29763 -1.88529 0.66754 2.67115 -1.43397 -0.55141 -2.65604 1.54114 3.06776 0.00697 -1.63760 0.48918 2.56634 1.40624 -2.75017 -0.67301 -0.00851 3.13370 -3.06160 0.08062 -0.00335 3.13232 0.00598 -3.13627 -0.00154 -3.13709 -1.17479 3.00589 0.91958 3.13600 1.03349 -1.05282 0.96171 -1.14079 3.05609 -2.93676 0.24511 -0.88933 2.29255 1.23582 -1.86549 0.23544 2.27148 -1.83579 -1.83427 0.20177 2.37768 2.25115 -1.99600 0.17991 1.07063 -1.07571 -3.09149 3.07956 0.93321 -1.08257 -1.00414 3.13271 1.11692 3.13279 1.00443 -1.02051 -1.02181 3.13301 1.10807 1.03195 -1.09641 -3.12136 0.00793 -3.11889 3.10991 -0.01692 3.11588 -0.02049 0.01189 -3.12449 -1.04424 1.04725 -3.14095 1.07807 -3.11362 -1.01863 3.11279 -1.07890 1.01608 -3.11676 0.01800 0.01094 -3.13749 -0.00102 -3.13949 3.13532 -0.00315 3.13882 0.00071 0.00408 -3.13403 3.13956 -0.00554 -0.00517 3.13292 0.00001 -0.00001 -0.00002 -0.00000 0.00004 -0.00000 0.00001 -0.00001 0.00004 0.00007 0.00007 0.00003 0.00002 0.00005 0.00004 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00005 -0.00002 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00003 -0.00001 -0.00002 0.00002 -0.00000 -0.00000 -0.00003 0.00001 -0.00001 -0.00002 0.00005 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00005 0.00000 -0.00002 -0.00001 -0.00002 0.00001 0.00003 -0.00003 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00001 -0.00004 0.00003 0.00003 0.00003 0.00001 -0.00003 0.00001 0.00002 0.00003 0.00001 0.00004 0.00004 0.00000 0.00002 0.00001 -0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00002 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0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00003 -0.00003 -0.00003 0.00004 0.00005 0.00005 -0.00000 -0.00000 -0.00000 0.00003 0.00003 0.00003 0.00000 0.00000 0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00004 -0.00004 -0.00005 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 3.33634 3.32950 2.67524 2.74940 2.66865 2.71797 2.57167 2.74411 2.54336 2.49567 2.50371 2.57445 2.90385 2.90921 2.91476 2.87184 2.06823 2.05876 2.06771 2.89272 2.07285 2.07282 2.05395 2.05851 2.64660 2.64147 2.89082 2.07299 2.06901 2.63113 2.62724 2.04387 2.06997 2.06988 2.06791 2.62462 2.04390 2.62313 2.04523 2.03785 2.03985 1.89185 1.84088 2.11927 1.91240 2.24815 1.79300 1.79732 1.83673 1.88322 1.92906 1.87504 1.96340 1.96968 1.79951 1.90570 1.88791 2.00178 1.93247 1.92915 1.81679 1.87850 1.91961 1.97859 1.95094 1.91535 1.98204 1.89278 1.87765 1.92492 1.91365 1.86886 1.95226 1.88649 1.90575 1.92842 1.88004 1.91065 2.16168 2.07596 2.04489 1.96388 1.90364 1.90704 1.91430 1.91361 1.85834 2.13232 2.02273 2.12805 2.13486 2.06783 2.08048 1.94038 1.93892 1.94323 1.87844 1.88028 1.87970 2.07106 2.10310 2.10901 2.06755 2.10573 2.10990 1.92193 2.14236 2.21889 2.07512 2.08820 2.11985 2.00010 2.12698 2.15609 -0.51269 -2.51061 1.61131 0.16216 2.29768 -1.88524 0.66754 2.67115 -1.43397 -0.55138 -2.65601 1.54117 3.06776 0.00697 -1.63759 0.48919 2.56635 1.40626 -2.75015 -0.67299 -0.00851 3.13370 -3.06160 0.08061 -0.00335 3.13231 0.00598 -3.13627 -0.00154 -3.13709 -1.17479 3.00589 0.91958 3.13600 1.03349 -1.05281 0.96172 -1.14079 3.05609 -2.93676 0.24511 -0.88933 2.29254 1.23582 -1.86550 0.23540 2.27144 -1.83584 -1.83431 0.20173 2.37764 2.25111 -1.99604 0.17987 1.07064 -1.07571 -3.09149 3.07956 0.93322 -1.08257 -1.00413 3.13271 1.11693 3.13280 1.00443 -1.02051 -1.02181 3.13301 1.10807 1.03195 -1.09641 -3.12136 0.00793 -3.11890 3.10991 -0.01692 3.11589 -0.02048 0.01189 -3.12448 -1.04423 1.04726 -3.14094 1.07808 -3.11362 -1.01863 3.11279 -1.07890 1.01608 -3.11676 0.01800 0.01094 -3.13749 -0.00102 -3.13949 3.13532 -0.00315 3.13883 0.00072 0.00409 -3.13403 3.13955 -0.00554 -0.00517 3.13292 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000017 0.000194 0.000043 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.420758e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.7655 1.7619 1.4157 1.4549 1.4122 1.4383 1.3609 1.4521 1.3459 1.3207 1.3249 1.3623 1.5367 1.5395 1.5424 1.5197 1.0945 1.0894 1.0942 1.5308 1.0969 1.0969 1.0869 1.0893 1.4005 1.3978 1.5298 1.097 1.0949 1.3923 1.3903 1.0816 1.0954 1.0953 1.0943 1.3889 1.0816 1.3881 1.0823 1.0784 1.0794 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 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 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 108.3949 105.4745 121.425 109.5722 128.8097 102.7311 102.9789 105.2369 107.9006 110.5271 107.4317 112.4949 112.8539 103.1042 109.1887 108.1692 114.6935 110.7227 110.5324 104.0944 107.6303 109.9857 113.3647 111.7806 109.7416 113.5628 108.4481 107.5815 110.29 109.6438 107.0775 111.856 108.088 109.1918 110.4904 107.7186 109.472 123.8549 118.9438 117.1633 112.522 109.0707 109.2655 109.6816 109.6416 106.4749 122.1728 115.894 121.9282 122.3187 118.4777 119.2029 111.1757 111.0919 111.3391 107.6269 107.7322 107.6989 118.6628 120.4989 120.8372 118.4619 120.6497 120.8881 110.1187 122.7483 127.133 118.8959 119.6451 121.4587 114.597 121.8672 123.5348 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D96 D97 D98 D99 D100 D101 D102 D103 D104 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 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 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 29 5 28 29 5 28 29 15 16 15 16 15 16 4 24 25 4 24 25 4 24 25 14 26 27 14 26 27 14 26 27 17 30 31 17 30 31 17 30 31 1 18 1 18 19 32 19 32 33 34 35 33 34 35 33 34 35 21 36 21 36 21 37 21 37 2 19 2 19 2 18 2 -29.3733 -143.8459 92.3228 9.2886 131.6447 -108.0191 38.2474 153.0457 -82.1604 -31.5937 -152.18 88.3006 175.7696 0.3994 -93.8276 28.0277 147.0403 80.5714 -157.5733 -38.5607 -0.4877 179.5479 -175.4166 4.619 -0.192 179.4684 0.3427 -179.6948 -0.088 -179.742 -67.3106 172.2247 52.6881 179.6793 59.2146 -60.322 55.1021 -65.3626 175.1008 -168.2641 14.044 -50.9549 131.3532 70.8072 -106.8847 13.4899 130.1461 -105.1831 -105.0957 11.5605 136.2313 128.9813 -114.3625 10.3083 61.3428 -61.6335 -177.1294 176.4456 53.4693 -62.0266 -57.5327 179.4909 63.9951 179.4959 57.5496 -58.4711 -58.5455 179.5082 63.4875 59.1265 -62.8198 -178.8405 0.4546 -178.6992 178.1845 -0.9693 178.527 -1.1741 0.6813 -179.0199 -59.8303 60.0032 -179.9629 61.7691 -178.3974 -58.3635 178.3499 -61.8166 58.2173 -178.5773 1.0314 0.6266 -179.7648 -0.0583 -179.8793 179.6408 -0.1802 179.8413 0.0408 0.234 -179.5665 179.8834 -0.3175 -0.296 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0476084035 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.329759 0.000000 4.509878 6.641674 0.000000 2.975111 6.740735 2.222746 0.000000 4.194435 6.437861 2.957447 3.643362 0.000000 4.057393 5.800506 4.032696 4.434228 1.335131 0.000000 6.075965 6.802280 4.315374 5.629692 2.168445 2.238139 0.000000 3.149194 6.050296 1.396880 1.390923 2.459607 3.298508 4.304561 0.000000 4.986275 7.146497 1.429923 2.322456 4.348381 5.379360 5.723938 2.300145 0.000000 3.999035 6.979949 2.321234 1.415352 4.666998 5.526366 6.420133 2.240730 1.535051 0.000000 6.217022 8.636368 2.412090 3.303708 5.138840 6.339419 6.393597 3.445934 1.515627 2.556933 0.000000 3.431162 6.752563 2.379073 2.366658 1.439034 2.417052 3.570453 1.532911 3.544413 3.546999 4.313363 0.000000 2.735463 4.521972 2.400529 2.427100 2.876776 3.150285 4.361927 1.529396 3.150232 2.998955 4.561736 2.536659 0.000000 7.311902 9.136923 2.960858 4.527084 5.404869 6.644430 6.167320 4.274421 2.549519 3.924763 1.523374 4.935229 5.289123 0.000000 1.732674 3.975946 3.708076 3.002831 3.630419 3.473803 5.167317 2.572122 4.301437 3.725162 5.721927 3.252906 1.393116 6.597515 0.000000 3.998553 3.978462 2.722122 3.577417 3.357127 3.553501 4.160958 2.525105 3.451925 3.772792 4.848810 3.483932 1.391218 5.253409 2.375409 0.000000 8.589408 10.656817 4.375273 5.696520 6.614788 7.907754 7.312017 5.609933 3.894106 5.082580 2.526102 6.102890 6.742282 1.521169 8.020306 6.769254 0.000000 2.655744 2.690124 4.819667 4.337085 4.591057 4.130813 5.729780 3.849480 5.369112 4.871262 6.851795 4.504423 2.430207 7.635506 1.386231 2.761240 9.108838 0.000000 4.497073 2.698267 4.099945 4.759498 4.373446 4.196864 4.826134 3.818398 4.708332 4.910378 6.132446 4.675313 2.431090 6.493520 2.766260 1.384758 8.014081 2.407474 0.000000 5.462384 6.990137 3.199119 4.533571 1.336630 2.186559 1.310700 3.268614 4.614312 5.315925 5.192485 2.503822 3.705424 5.069697 4.681740 3.749770 6.206814 5.518113 4.739842 0.000000 3.951508 1.728949 4.960148 5.049892 4.891108 4.443050 5.566748 4.321423 5.522349 5.358026 7.012504 5.078931 2.793045 7.575574 2.386050 2.381467 9.091167 1.383921 1.382514 5.529091 0.000000 5.287231 6.049086 4.657347 5.507049 2.063765 1.307756 1.348336 4.241292 6.058105 6.461149 6.941425 3.446985 4.013155 6.976016 4.476193 3.995204 8.212389 4.906124 4.462883 2.076078 4.889588 0.000000 5.459344 6.768048 2.069148 3.148852 4.929757 5.842390 6.045991 2.971964 1.095399 2.178037 2.149743 4.334546 3.354346 2.802813 4.504920 3.267290 4.191754 5.348575 4.345262 5.081872 5.267264 6.398147 0.000000 4.618251 7.976608 3.170146 2.041689 5.479737 6.398596 7.300640 3.145612 2.205351 1.090331 2.620862 4.235203 4.041615 4.132895 4.646409 4.863020 5.022479 5.809208 5.988126 6.127065 6.381912 7.375628 2.884220 0.000000 3.868807 6.329189 2.971939 2.079480 5.196128 5.865845 6.873096 2.755345 2.191583 1.094685 3.392406 4.195798 2.945809 4.667423 3.443175 3.599660 5.884710 4.375010 4.503992 5.894062 4.820960 6.794049 2.337743 1.771312 0.000000 6.087559 9.134104 2.690811 3.130174 4.991222 6.238787 6.424679 3.452364 2.144406 2.734139 1.095792 4.011738 4.801995 2.161838 5.867321 5.332110 2.774096 7.116400 6.676529 5.146081 7.450277 6.932072 3.052575 2.576464 3.754004 0.000000 6.738091 9.115543 3.336453 3.851961 6.153385 7.311778 7.448647 4.248367 2.117523 2.798701 1.094765 5.247698 5.243884 2.148436 6.303480 5.523325 2.739454 7.381540 6.719976 6.263166 7.549134 7.956794 2.450541 2.556525 3.457057 1.754186 0.000000 2.798394 6.796917 3.317058 2.588475 2.052423 2.518001 4.186891 2.172733 4.317616 3.960654 5.131023 1.087465 2.880371 5.908735 3.117228 4.039145 7.031834 4.360900 5.068948 3.311580 5.185796 3.747498 5.120317 4.554727 4.510275 4.732635 5.977604 0.000000 4.287063 7.799014 2.538162 2.653841 2.073637 3.237868 3.952958 2.149773 3.570607 3.708294 3.947615 1.090122 3.463478 4.504852 4.266307 4.329464 5.476575 5.556796 5.604995 2.734518 6.109354 4.101749 4.504893 4.184379 4.566088 3.431410 4.914798 1.762619 0.000000 7.631644 8.817555 3.277457 4.995095 5.831826 6.975005 6.399058 4.643164 2.762388 4.224942 2.150530 5.494147 5.385266 1.094549 6.712039 5.095813 2.150339 7.600215 6.199699 5.433916 7.364247 7.213772 2.567861 4.552288 4.749168 3.061989 2.503210 6.489756 5.240854 0.000000 7.104240 8.880699 2.656055 4.495635 4.624896 5.878622 5.201620 3.967377 2.811784 4.211621 2.156032 4.364345 4.999247 1.092942 6.347646 4.931044 2.148096 7.387564 6.195429 4.127439 7.307164 6.100351 3.175506 4.584515 5.001311 2.511073 3.055505 5.399854 3.911379 1.750825 0.000000 4.872984 4.819557 2.339047 3.841426 3.411116 3.880251 3.919854 2.707215 3.095726 3.851776 4.320668 3.634315 2.141129 4.458730 3.361468 1.080636 5.968823 3.841705 2.121413 3.438820 3.352912 4.111777 2.812898 4.905458 3.851647 4.909259 5.047495 4.419427 4.276749 4.217573 4.092045 0.000000 8.992731 11.064646 4.964745 6.052173 7.444130 8.719991 8.260060 6.154620 4.189106 5.231982 2.781504 6.811713 7.239638 2.171986 8.463527 7.284540 1.092001 9.531560 8.488132 7.137903 9.527976 9.098032 4.376438 5.013788 5.945286 3.119286 2.543525 7.687830 6.225631 2.524597 3.066492 6.530282 0.000000 8.563793 11.115067 4.582791 5.665239 6.537182 7.865472 7.355167 5.670540 4.235718 5.243030 2.806675 5.942516 6.962661 2.172204 8.185831 7.169543 1.091951 9.368944 8.483010 6.188919 9.485435 8.231739 4.768314 5.072341 6.169118 2.608840 3.117336 6.800641 5.161963 3.068279 2.506163 6.445281 1.760570 0.000000 9.405962 11.125525 5.032515 6.588324 7.067035 8.339121 7.456837 6.335904 4.711741 6.017753 3.479738 6.748522 7.390323 2.172356 8.721880 7.261058 1.090850 9.750135 8.450156 6.465418 9.614688 8.482811 4.883588 6.048775 6.779540 3.782956 3.739220 7.732876 6.130741 2.484801 2.498832 6.361692 1.760028 1.759750 0.000000 2.770428 2.839158 5.792356 5.028108 5.387732 4.786847 6.559246 4.716654 6.291562 5.619352 7.761958 5.252316 3.405840 8.628457 2.145733 3.842441 10.081384 1.081218 3.388826 6.401495 2.148001 5.600254 6.307029 6.467116 5.069973 7.965511 8.246584 4.916727 6.302666 8.622991 8.399234 4.922912 10.477067 10.301565 10.759413 0.000000 5.578149 2.859284 4.698573 5.664180 5.051826 4.886127 5.100065 4.667662 5.260996 5.675804 6.599248 5.508185 3.404445 6.756330 3.847380 2.142735 8.256281 3.391176 1.081179 5.169655 2.150113 4.894064 4.734838 6.747506 5.264135 7.250708 7.164146 6.002266 6.374040 6.314850 6.453304 2.439117 8.729053 8.824030 8.575686 4.287950 0.000000 6.061703 7.721161 2.966226 4.590489 2.127859 3.213241 2.139278 3.435122 4.269447 5.188190 4.564915 2.838599 4.159103 4.236034 5.302938 4.160917 5.259662 6.234174 5.281325 1.078625 6.210485 3.134018 4.768236 5.903763 5.883982 4.515793 5.653184 3.800142 2.707149 4.668169 3.221865 3.616650 6.238164 5.229127 5.456702 7.170356 5.641518 0.000000 5.813423 5.953690 5.652929 6.421669 3.103521 2.088031 2.141242 5.178631 7.028283 7.382284 7.973452 4.431892 4.738777 7.994333 4.993667 4.619180 9.246276 5.164997 4.796091 3.118006 5.062459 1.079078 7.297096 8.323916 7.624131 7.993889 8.972625 4.593226 5.133716 8.172071 7.119489 4.829626 10.131222 9.290494 9.481443 5.734965 5.132302 4.147204 0.000000 C15H17Cl2N3O2 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 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3236130 0.1630718 0.1486458 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.385057 0.000000 4.590401 6.695059 0.000000 3.068186 6.805210 2.247052 0.000000 4.304563 6.623245 2.922763 3.676256 0.000000 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1.362341 4.279569 6.039534 6.515029 6.887831 3.490269 4.134361 6.860421 4.665126 4.113461 8.051793 5.147965 4.642169 2.102884 5.123078 0.000000 5.509979 6.699428 2.075503 3.160477 4.894818 5.790023 5.985889 2.963266 1.094462 2.184396 2.161972 4.335267 3.310455 2.793397 4.479459 3.167518 4.215336 5.300577 4.236553 5.047598 5.179438 6.330780 0.000000 4.734203 8.003766 3.185224 2.050546 5.491605 6.464081 7.290968 3.167185 2.213323 1.089450 2.647579 4.255737 4.057379 4.163982 4.692977 4.844478 5.079089 5.845250 5.971866 6.096717 6.384383 7.418102 2.910427 0.000000 3.946130 6.324152 2.997527 2.083669 5.222789 5.922943 6.916065 2.760184 2.197443 1.094183 3.411533 4.201241 2.934243 4.677153 3.454001 3.559582 5.923583 4.373627 4.462827 5.918909 4.791128 6.855358 2.342884 1.785901 0.000000 6.223009 9.153221 2.666718 3.175867 4.948893 6.233432 6.283906 3.485125 2.137229 2.759835 1.096902 4.058130 4.822293 2.170474 5.923017 5.300341 2.788099 7.157196 6.644180 5.012319 7.446852 6.863361 3.054783 2.613111 3.779787 0.000000 6.860939 9.102950 3.358115 3.891888 6.144398 7.321238 7.361296 4.290572 2.125972 2.812410 1.096891 5.302244 5.262423 2.162251 6.346610 5.487172 2.782688 7.401813 6.670805 6.193914 7.523601 7.916784 2.489764 2.577812 3.477919 1.764378 0.000000 2.788850 6.817206 3.332033 2.631370 2.066420 2.558007 4.223613 2.170707 4.369588 4.017541 5.234271 1.086906 2.858369 6.012217 3.094426 4.027909 7.142517 4.347770 5.062584 3.332238 5.172905 3.795709 5.121246 4.623284 4.524043 4.846422 6.074642 0.000000 4.278592 7.879859 2.549922 2.599482 2.082129 3.280371 3.979251 2.137005 3.598130 3.689865 4.015589 1.089318 3.479097 4.626093 4.274566 4.375143 5.579656 5.584884 5.661553 2.741023 6.152016 4.146576 4.516138 4.146992 4.530326 3.470492 4.961876 1.776889 0.000000 7.733250 8.760107 3.322404 5.049248 5.839475 6.945480 6.308122 4.698747 2.774707 4.239212 2.154975 5.583673 5.399235 1.096979 6.735379 5.048108 2.161911 7.590591 6.121094 5.408730 7.305763 7.130337 2.566820 4.571501 4.750301 3.068806 2.502371 6.589066 5.377826 0.000000 7.180815 8.809349 2.622111 4.528624 4.567617 5.789482 5.005612 3.981649 2.783985 4.210356 2.155915 4.426287 4.972930 1.094875 6.341328 4.840982 2.159833 7.353862 6.087570 4.000464 7.224903 5.937874 3.113354 4.599398 4.979645 2.518164 3.062922 5.485718 4.051711 1.755944 0.000000 4.910548 4.867043 2.312710 3.824565 3.463484 3.881226 4.041966 2.688058 3.022615 3.800597 4.242009 3.653159 2.136677 4.362319 3.367887 1.081571 5.876206 3.857315 2.137746 3.575601 3.367279 4.158455 2.684201 4.850210 3.791406 4.825229 4.971998 4.396523 4.312896 4.143393 3.959155 0.000000 9.147975 11.051199 4.989188 6.131316 7.407260 8.682699 8.069430 6.218593 4.227361 5.292750 2.810705 6.888121 7.277608 2.179588 8.529424 7.255962 1.095381 9.569786 8.438522 7.003681 9.509602 8.972330 4.434958 5.091370 6.012113 3.145996 2.601203 7.816144 6.325461 2.525587 3.077696 6.457704 0.000000 8.680596 11.088121 4.548036 5.705474 6.443343 7.780454 7.089069 5.690475 4.231990 5.267924 2.810755 5.979945 6.962864 2.178502 8.217411 7.110269 1.095331 9.379474 8.411819 5.974179 9.444839 8.048707 4.772823 5.115381 6.194425 2.607241 3.147329 6.903071 5.235020 3.079145 2.522959 6.338251 1.768121 0.000000 9.513243 11.065380 5.022814 6.641182 6.983890 8.228984 7.189624 6.366528 4.725147 6.053215 3.498934 6.799602 7.389433 2.180804 8.742781 7.195588 1.094290 9.741583 8.359780 6.283916 9.551837 8.271870 4.899619 6.103246 6.811632 3.794266 3.786586 7.825075 6.239142 2.505874 2.503311 6.258675 1.768468 1.768054 0.000000 2.790644 2.861319 5.837494 5.086485 5.537347 4.967638 6.829685 4.746739 6.315100 5.663603 7.802286 5.297681 3.419006 8.640208 2.153373 3.857347 10.110968 1.081588 3.403011 6.610848 2.153810 5.862284 6.270322 6.519926 5.082069 8.024923 8.281388 4.907592 6.326338 8.620691 8.377349 4.938884 10.532098 10.330098 10.764102 0.000000 5.626584 2.878944 4.712608 5.686903 5.180051 4.961287 5.359230 4.684702 5.213244 5.652149 6.537042 5.566040 3.419719 6.655656 3.863670 2.153679 8.158434 3.404124 1.082286 5.404417 2.154215 5.056815 4.616486 6.720643 5.218349 7.199440 7.094156 6.001382 6.445626 6.209622 6.322255 2.469749 8.647010 8.726614 8.454222 4.298874 0.000000 6.161558 8.001657 2.936088 4.566297 2.131799 3.237498 2.154828 3.457933 4.240062 5.161440 4.465127 2.849370 4.290658 4.151793 5.443218 4.355464 5.088034 6.424950 5.516938 1.078384 6.436605 3.160854 4.758507 5.827682 5.887110 4.330998 5.560762 3.810133 2.698700 4.685560 3.126550 3.796135 6.087812 4.978529 5.286813 7.355909 5.904101 0.000000 6.030083 6.262489 5.601099 6.514556 3.135950 2.101090 2.155455 5.216787 7.002127 7.443596 7.909573 4.477524 4.854040 7.851860 5.194165 4.719116 9.057582 5.429687 4.965884 3.144888 5.310532 1.079444 7.212578 8.379013 7.693426 7.923762 8.923827 4.647815 5.182757 8.053114 6.926666 4.853092 9.979807 9.086859 9.230751 6.034951 5.277943 4.174546 0.000000 C15H17Cl2N3O2 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 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3094253 0.1610144 0.1467975 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= 619 618 618 618 619 MxSgAt= 39 MxSgA2= 39. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2164.1599860537 39 39 39 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 -0.0469014322 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2163.4089655423 39 39 39 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 -0.0470721226 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2165.6554198423 39 39 39 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 -0.0471994724 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2164.6186160390 39 39 39 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 -0.0471267575 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2165.1698546058 39 39 39 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 -0.0471246113 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2165.6165601050 39 39 39 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 -0.0471399814 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2165.5838835715 39 39 39 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 -0.0471348668 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2165.0250839698 39 39 39 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 -0.0470982480 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2165.1963392064 39 39 39 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 -0.0471422379 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2165.1850525727 39 39 39 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 -0.0471206253 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2164.9016746920 39 39 39 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 -0.0470844838 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2164.8253339207 39 39 39 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 -0.0470714353 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2165.2865065530 39 39 39 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 -0.0471148434 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2164.8947201801 39 39 39 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 -0.0470767789 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2164.9911533979 39 39 39 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 -0.0470794257 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2165.3160739593 39 39 39 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 -0.0471172233 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2165.0248362636 39 39 39 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 -0.0470809982 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2165.4958156518 39 39 39 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 -0.0471122523 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2165.4610712011 39 39 39 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 -0.0471096509 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2165.2865609134 39 39 39 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 -0.0471148306 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2165.2710012638 39 39 39 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 -0.0471133759 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 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= 602 RedAO= T EigKep= 1.89D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 9.17D-07 NBFU= 599 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= 618 615 618 618 618 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1816.73370102019 -1816.94883526325 -0.215134243060 -1817.24038193425 -0.291546671006 -1817.25441588819 -0.014033953939 -1817.26666799868 -0.012252110495 -1817.26715125984 -0.000483261154 -1817.26720226626 -0.000051006426 -1817.26720576062 -0.000003494359 -1817.26720603198 -0.000000271361 -1817.26720606026 -0.000000028273 -1817.26720606256 -0.000000002302 -1817.26720606304 -0.000000000485 -1817.26720606315 -0.000000000105 -1817.26720606305 0.000000000100 -1817.26720606293 0.000000000116 -1817.26720606 15 1.812036935502e+03 -8.651861958135e+03 2.835021269013e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 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. -1.95756223e+00 -1.60419968e+00 -3.20237412e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 17 17 8 8 7 7 7 6 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 1 1 0.000975974 0.011456012 0.010082290 0.013125403 -0.001019842 -0.006875519 -0.010058725 -0.003066571 -0.011798571 -0.001657035 0.010450721 0.012070107 -0.007243141 -0.003777827 0.009161716 0.014056712 0.011738196 0.003392119 -0.003953432 -0.003004700 -0.014648975 0.004495224 0.007914584 -0.008161663 0.000128424 -0.009441969 0.006794707 0.002476774 -0.010961085 0.008409839 -0.001326101 -0.000734995 0.002088564 -0.003595743 0.003905665 0.007250212 0.000876145 -0.001321976 -0.000747679 0.000172508 -0.000312791 -0.002136085 0.001050333 -0.003610777 -0.003595782 -0.002834201 -0.003833477 -0.002417586 -0.003142640 -0.001284456 0.000336886 0.004211576 0.002432132 0.001049234 -0.001082280 -0.003737051 -0.003375743 -0.012521003 -0.009130159 0.005415702 -0.006132969 0.000932254 0.003595895 0.008118841 0.006587319 -0.014288978 0.000325034 0.000726667 -0.001335730 -0.000772578 0.000884165 -0.000258598 0.001275282 0.001271597 -0.001554442 0.000303170 0.001693263 -0.000493126 0.000562233 -0.001179341 0.001172938 0.001543814 -0.001055151 0.000277636 0.000326521 -0.002288356 0.000364753 0.001335510 -0.001213258 -0.000484530 0.000575305 0.001418374 -0.000898284 -0.001723607 0.000276922 0.001155295 0.000561185 -0.001578778 0.001669647 -0.000920169 0.002007464 0.000924008 -0.001303575 -0.000924955 -0.001904209 0.000406121 0.000262453 0.000034340 0.000675135 -0.000406769 -0.000856335 0.000400807 -0.000189972 0.000996864 0.000289169 0.000116469 -0.000410918 0.014648975 0.005134946 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1817.27171851288 -1817.27172062011 -0.000002107234 -1817.27172063116 -0.000000011047 -1817.27172063753 -0.000000006367 -1817.27172063838 -0.000000000853 -1817.27172063853 -0.000000000152 -1817.27172063865 -0.000000000121 -1817.27172063861 0.000000000041 -1817.27172064 8 1.811343937531e+03 -8.606701296936e+03 2.812867056123e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 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) PT200828.100S Sat Sep 18 11:21:09 2021 -1.83774649e+00 -1.78499117e+00 -2.72351172e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1817.2717206 7.871E-9 2.997E-5 -0.4171863,4.505617,-4.0884306,1.6691496,-6.9977912,-1.6368537 C01 [X(C15H17Cl2N3O2)] -0.824947 -1.7926978 1.6563145 0.000009761 0.000002587 0.000004690 -0.000010436 -0.000009476 0.000005413 -0.000088156 0.000056688 0.000070605 0.000021833 -0.000021430 0.000024457 -0.000006920 0.000064146 0.000065916 0.000069535 -0.000096597 0.000038895 0.000007937 -0.000045185 -0.000060146 -0.000005592 -0.000023867 -0.000075979 -0.000007346 -0.000049321 -0.000068222 0.000030294 0.000038387 0.000039361 -0.000009715 -0.000007709 -0.000008515 0.000017997 0.000033737 -0.000031298 0.000032976 -0.000045927 -0.000023598 0.000010860 -0.000002992 -0.000002761 0.000036208 0.000032065 0.000006528 -0.000006351 0.000012851 0.000007516 0.000003486 0.000006487 0.000003160 -0.000028732 -0.000003266 0.000000741 -0.000023920 -0.000007230 0.000003921 -0.000034049 -0.000022319 0.000044565 0.000041188 0.000003510 -0.000010121 -0.000040767 0.000115118 -0.000064475 0.000028733 0.000007302 0.000009625 -0.000020459 -0.000005481 -0.000005937 0.000000762 -0.000020875 0.000016471 -0.000000850 0.000007056 0.000003156 0.000005195 -0.000002721 0.000002687 -0.000021256 -0.000018016 0.000012389 -0.000017933 -0.000015093 0.000003805 0.000001444 -0.000004019 -0.000006315 0.000001118 0.000013359 -0.000002818 -0.000002683 0.000003885 -0.000001332 0.000002654 -0.000007097 0.000004979 -0.000002775 0.000006387 0.000002051 -0.000000249 -0.000003415 -0.000007244 0.000013682 0.000006671 0.000003575 -0.000001970 0.000001278 -0.000008081 -0.000001225 -0.000002378 0.000001347 -0.000004280 0.000002901 0.000000991 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-DEPAZ21 PAULAPLA Optimization propiconazole_RS CONF11 octanol EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] 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 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization propiconazole_RS CONF11 octanol 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 37 38 39 35 35 16 16 14 14 14 12 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 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 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 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 0 1 1 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 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 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/octanol/CONF11/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 R39 R40 R41 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.7655 1.7619 1.4157 1.4549 1.4122 1.4383 1.3609 1.4521 1.3459 1.3207 1.3249 1.3623 1.5367 1.5395 1.5424 1.5197 1.0945 1.0894 1.0942 1.5308 1.0969 1.0969 1.0869 1.0893 1.4005 1.3978 1.5298 1.097 1.0949 1.3923 1.3903 1.0816 1.0954 1.0953 1.0943 1.3889 1.0816 1.3881 1.0823 1.0784 1.0794 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 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 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 108.3949 105.4745 121.425 109.5722 128.8097 102.7311 102.9789 105.2369 107.9006 110.5271 107.4317 112.4949 112.8539 103.1042 109.1887 108.1692 114.6935 110.7227 110.5324 104.0944 107.6303 109.9857 113.3647 111.7806 109.7416 113.5628 108.4481 107.5815 110.29 109.6438 107.0775 111.856 108.088 109.1918 110.4904 107.7186 109.472 123.8549 118.9438 117.1633 112.522 109.0707 109.2655 109.6816 109.6416 106.4749 122.1728 115.894 121.9282 122.3187 118.4777 119.2029 111.1757 111.0919 111.3391 107.6269 107.7322 107.6989 118.6628 120.4989 120.8372 118.4619 120.6497 120.8881 110.1187 122.7483 127.133 118.8959 119.6451 121.4587 114.597 121.8672 123.5348 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D97 D98 D99 D100 D101 D102 D103 D104 D105 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 37 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 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 29 5 28 29 5 28 29 15 16 15 16 15 16 4 24 25 4 24 25 4 24 25 14 26 27 14 26 27 14 26 27 17 30 31 17 30 31 17 30 31 1 18 1 18 19 32 19 32 33 34 35 33 34 35 33 34 35 21 36 21 36 21 37 21 37 2 19 2 19 2 18 2 18 -29.3733 -143.8459 92.3228 9.2886 131.6447 -108.0191 38.2474 153.0457 -82.1604 -31.5937 -152.18 88.3006 175.7696 0.3994 -93.8276 28.0277 147.0403 80.5714 -157.5733 -38.5607 -0.4877 179.5479 -175.4166 4.619 -0.192 179.4684 0.3427 -179.6948 -0.088 -179.742 -67.3106 172.2247 52.6881 179.6793 59.2146 -60.322 55.1021 -65.3626 175.1008 -168.2641 14.044 -50.9549 131.3532 70.8072 -106.8847 13.4899 130.1461 -105.1831 -105.0957 11.5605 136.2313 128.9813 -114.3625 10.3083 61.3428 -61.6335 -177.1294 176.4456 53.4693 -62.0266 -57.5327 179.4909 63.9951 179.4959 57.5496 -58.4711 -58.5455 179.5082 63.4875 59.1265 -62.8198 -178.8405 0.4546 -178.6992 178.1845 -0.9693 178.527 -1.1741 0.6813 -179.0199 -59.8303 60.0032 -179.9629 61.7691 -178.3974 -58.3635 178.3499 -61.8166 58.2173 -178.5773 1.0314 0.6266 -179.7648 -0.0583 -179.8793 179.6408 -0.1802 179.8413 0.0408 0.234 -179.5665 179.8834 -0.3175 -0.296 179.503 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00044 0.00227 0.00288 0.00330 0.00418 0.00461 0.00806 0.00879 0.01083 0.01144 0.01700 0.01767 0.02087 0.02369 0.02395 0.02499 0.02693 0.02989 0.03395 0.03656 0.03675 0.03710 0.03730 0.03826 0.03930 0.04249 0.04452 0.04518 0.04541 0.05060 0.05162 0.05399 0.05808 0.05844 0.06830 0.07083 0.07316 0.07321 0.08037 0.08452 0.09336 0.10027 0.10415 0.10602 0.10834 0.11274 0.11651 0.11791 0.12046 0.12156 0.12254 0.12405 0.13571 0.13699 0.14603 0.15420 0.15491 0.15799 0.17303 0.18097 0.18282 0.19160 0.19834 0.20771 0.21605 0.21932 0.22561 0.23179 0.23363 0.24025 0.24415 0.25235 0.25340 0.26185 0.27789 0.28066 0.28489 0.29171 0.29711 0.31191 0.31773 0.32253 0.32365 0.32743 0.32905 0.32955 0.33193 0.33374 0.33490 0.33799 0.34056 0.34573 0.34843 0.35298 0.36041 0.36116 0.36314 0.36458 0.36898 0.37292 0.37956 0.38103 0.40337 0.42533 0.44439 0.45229 0.46392 0.49890 0.50342 0.51985 0.55618 Angle between quadratic step and forces= 73.63 degrees. 1 2 3 0.03321688 0.00048766 0.00000002 0.00016395 0.00003735 0.00003735 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 R39 R40 R41 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 A68 A69 A70 A71 A72 A73 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 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.33634 3.32950 2.67524 2.74940 2.66865 2.71797 2.57167 2.74411 2.54336 2.49567 2.50371 2.57445 2.90385 2.90920 2.91476 2.87185 2.06823 2.05876 2.06771 2.89272 2.07285 2.07282 2.05395 2.05851 2.64660 2.64147 2.89082 2.07299 2.06901 2.63113 2.62724 2.04387 2.06997 2.06988 2.06791 2.62462 2.04390 2.62313 2.04522 2.03785 2.03985 1.89185 1.84088 2.11927 1.91240 2.24815 1.79300 1.79732 1.83673 1.88322 1.92906 1.87504 1.96341 1.96967 1.79951 1.90570 1.88791 2.00178 1.93248 1.92915 1.81679 1.87850 1.91961 1.97859 1.95094 1.91535 1.98205 1.89278 1.87765 1.92492 1.91365 1.86886 1.95226 1.88649 1.90576 1.92842 1.88005 1.91065 2.16168 2.07596 2.04489 1.96388 1.90364 1.90704 1.91430 1.91361 1.85834 2.13232 2.02273 2.12805 2.13486 2.06783 2.08048 1.94038 1.93892 1.94323 1.87844 1.88028 1.87970 2.07106 2.10310 2.10901 2.06755 2.10573 2.10990 1.92193 2.14236 2.21889 2.07512 2.08820 2.11985 2.00010 2.12698 2.15609 -0.51266 -2.51058 1.61134 0.16212 2.29763 -1.88529 0.66754 2.67115 -1.43397 -0.55141 -2.65604 1.54114 3.06776 0.00697 -1.63760 0.48918 2.56634 1.40624 -2.75017 -0.67301 -0.00851 3.13370 -3.06160 0.08062 -0.00335 3.13232 0.00598 -3.13627 -0.00154 -3.13709 -1.17479 3.00589 0.91958 3.13600 1.03349 -1.05282 0.96171 -1.14079 3.05609 -2.93676 0.24511 -0.88933 2.29255 1.23582 -1.86549 0.23544 2.27148 -1.83579 -1.83427 0.20177 2.37768 2.25115 -1.99600 0.17991 1.07063 -1.07571 -3.09149 3.07956 0.93321 -1.08257 -1.00414 3.13271 1.11692 3.13279 1.00443 -1.02051 -1.02181 3.13301 1.10807 1.03195 -1.09641 -3.12136 0.00793 -3.11889 3.10991 -0.01692 3.11588 -0.02049 0.01189 -3.12449 -1.04424 1.04725 -3.14095 1.07807 -3.11362 -1.01863 3.11279 -1.07890 1.01608 -3.11676 0.01800 0.01094 -3.13749 -0.00102 -3.13949 3.13532 -0.00315 3.13882 0.00071 0.00408 -3.13403 3.13956 -0.00554 -0.00517 3.13292 0.00001 -0.00001 -0.00002 -0.00000 0.00004 -0.00000 0.00001 -0.00001 0.00004 0.00007 0.00007 0.00003 0.00002 0.00005 0.00004 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00005 -0.00002 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00003 -0.00001 -0.00002 0.00002 -0.00000 -0.00000 -0.00003 0.00001 -0.00001 -0.00002 0.00005 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00005 0.00000 -0.00002 -0.00001 -0.00002 0.00001 0.00003 -0.00003 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00001 -0.00004 0.00003 0.00003 0.00003 0.00001 -0.00003 0.00001 0.00002 0.00003 0.00001 0.00004 0.00004 0.00000 0.00002 0.00001 -0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00001 -0.00005 -0.00001 -0.00001 -0.00002 0.00004 -0.00000 0.00000 -0.00002 -0.00001 0.00002 -0.00000 0.00001 0.00002 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00002 -0.00002 -0.00002 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00021 -0.00141 -0.00096 0.00044 0.00037 -0.00003 -0.00004 0.00010 0.00014 0.00009 0.00008 -0.00042 0.00001 0.00260 -0.00076 0.00025 0.00022 -0.00021 0.00005 -0.00001 -0.00004 -0.00008 0.00007 0.00010 -0.00003 -0.00004 -0.00002 0.00009 0.00011 -0.00013 0.00006 0.00003 0.00000 0.00001 0.00008 0.00015 0.00007 -0.00004 0.00008 -0.00001 -0.00298 0.00219 0.00020 -0.00001 -0.00017 0.00004 -0.00000 -0.00140 -0.00058 0.00131 0.00022 0.00010 0.00019 0.00072 -0.00117 0.00116 0.00129 -0.00172 -0.00019 0.00269 -0.00086 0.00029 -0.00134 -0.00034 -0.00030 -0.00046 -0.00026 0.00023 0.00016 0.00036 -0.00002 0.00028 0.00024 -0.00000 -0.00044 -0.00009 0.00001 0.00034 -0.00061 0.00025 -0.00003 0.00004 -0.00017 0.00003 0.00013 0.00001 -0.00020 0.00039 -0.00019 -0.00011 0.00019 -0.00008 -0.00004 0.00001 -0.00009 0.00005 0.00002 0.00006 -0.00007 0.00023 -0.00016 -0.00002 0.00004 -0.00003 0.00001 -0.00004 0.00004 0.00019 -0.00031 0.00012 -0.00004 0.00003 0.00002 -0.02590 -0.02521 -0.02591 0.03842 0.03975 0.03952 0.00075 -0.00048 -0.00001 0.02333 0.02389 0.02460 0.00100 0.00077 -0.00087 -0.00108 -0.00094 -0.00058 -0.00079 -0.00064 -0.00040 -0.00069 -0.00068 -0.00098 -0.00091 -0.00026 -0.00015 0.00016 0.00069 0.00003 -0.00356 -0.00375 -0.00345 -0.00176 -0.00195 -0.00166 -0.00218 -0.00237 -0.00208 0.00415 0.00477 0.00332 0.00393 0.00382 0.00444 -0.03703 -0.03709 -0.03880 -0.03674 -0.03680 -0.03851 -0.03607 -0.03612 -0.03784 0.00316 0.00346 0.00349 0.00405 0.00435 0.00438 0.00259 0.00288 0.00291 0.00039 0.00035 0.00041 -0.00015 -0.00019 -0.00013 0.00015 0.00010 0.00017 -0.00183 -0.00095 -0.00245 -0.00157 0.00112 0.00074 0.00170 0.00131 0.00048 0.00052 0.00054 0.00052 0.00057 0.00058 0.00062 0.00067 0.00069 0.00100 0.00080 0.00017 -0.00004 -0.00040 -0.00044 -0.00001 -0.00005 0.00124 0.00121 0.00145 0.00142 -0.00113 -0.00110 -0.00110 -0.00106 0.00008 -0.00021 -0.00139 -0.00101 0.00051 0.00039 -0.00003 -0.00004 0.00010 0.00014 0.00009 0.00008 -0.00042 0.00001 0.00255 -0.00076 0.00025 0.00022 -0.00021 0.00005 -0.00001 -0.00004 -0.00008 0.00007 0.00010 -0.00003 -0.00004 -0.00002 0.00009 0.00011 -0.00013 0.00006 0.00003 0.00000 0.00001 0.00008 0.00015 0.00007 -0.00004 0.00008 -0.00001 -0.00330 0.00204 0.00020 -0.00001 -0.00017 0.00004 -0.00000 -0.00145 -0.00055 0.00131 0.00024 0.00011 0.00018 0.00053 -0.00109 0.00120 0.00138 -0.00170 -0.00024 0.00246 -0.00078 0.00036 -0.00128 -0.00030 -0.00032 -0.00046 -0.00026 0.00023 0.00016 0.00036 -0.00002 0.00028 0.00024 -0.00000 -0.00044 -0.00009 0.00001 0.00034 -0.00061 0.00025 -0.00003 0.00004 -0.00017 0.00003 0.00013 0.00001 -0.00020 0.00039 -0.00020 -0.00011 0.00019 -0.00008 -0.00004 0.00001 -0.00009 0.00005 0.00002 0.00006 -0.00007 0.00023 -0.00016 -0.00002 0.00004 -0.00003 0.00001 -0.00004 0.00004 0.00019 -0.00031 0.00012 -0.00004 0.00003 0.00002 -0.02586 -0.02520 -0.02590 0.03838 0.03974 0.03953 0.00071 -0.00049 -0.00002 0.02336 0.02393 0.02458 0.00100 0.00077 -0.00087 -0.00108 -0.00094 -0.00058 -0.00079 -0.00064 -0.00040 -0.00069 -0.00068 -0.00098 -0.00091 -0.00026 -0.00015 0.00016 0.00069 0.00003 -0.00357 -0.00376 -0.00347 -0.00175 -0.00194 -0.00165 -0.00218 -0.00237 -0.00208 0.00418 0.00479 0.00329 0.00391 0.00382 0.00444 -0.03702 -0.03709 -0.03876 -0.03675 -0.03682 -0.03849 -0.03610 -0.03617 -0.03784 0.00323 0.00353 0.00356 0.00399 0.00429 0.00431 0.00258 0.00287 0.00290 0.00039 0.00035 0.00041 -0.00015 -0.00019 -0.00013 0.00015 0.00010 0.00017 -0.00183 -0.00095 -0.00245 -0.00157 0.00112 0.00074 0.00170 0.00131 0.00048 0.00052 0.00054 0.00052 0.00057 0.00058 0.00062 0.00067 0.00069 0.00100 0.00080 0.00017 -0.00004 -0.00040 -0.00044 -0.00001 -0.00005 0.00124 0.00121 0.00145 0.00142 -0.00113 -0.00110 -0.00110 -0.00106 3.33642 3.32929 2.67385 2.74839 2.66916 2.71836 2.57164 2.74408 2.54346 2.49580 2.50380 2.57453 2.90343 2.90921 2.91731 2.87108 2.06848 2.05899 2.06750 2.89278 2.07284 2.07279 2.05388 2.05858 2.64669 2.64144 2.89078 2.07297 2.06911 2.63124 2.62711 2.04394 2.07000 2.06988 2.06792 2.62470 2.04406 2.62320 2.04519 2.03793 2.03984 1.88855 1.84291 2.11946 1.91239 2.24799 1.79304 1.79732 1.83528 1.88267 1.93037 1.87528 1.96351 1.96985 1.80004 1.90461 1.88911 2.00316 1.93078 1.92892 1.81925 1.87773 1.91997 1.97731 1.95064 1.91503 1.98158 1.89252 1.87788 1.92508 1.91401 1.86884 1.95253 1.88673 1.90575 1.92798 1.87996 1.91066 2.16202 2.07535 2.04513 1.96384 1.90368 1.90688 1.91434 1.91373 1.85834 2.13211 2.02312 2.12785 2.13475 2.06802 2.08041 1.94034 1.93893 1.94314 1.87849 1.88030 1.87976 2.07099 2.10334 2.10884 2.06753 2.10578 2.10987 1.92194 2.14232 2.21893 2.07531 2.08789 2.11998 2.00005 2.12701 2.15611 -0.53852 -2.53579 1.58544 0.20049 2.33738 -1.84575 0.66826 2.67066 -1.43399 -0.52805 -2.63211 1.56571 3.06876 0.00774 -1.63848 0.48809 2.56540 1.40566 -2.75096 -0.67365 -0.00891 3.13301 -3.06227 0.07964 -0.00426 3.13206 0.00583 -3.13610 -0.00085 -3.13706 -1.17836 3.00213 0.91611 3.13424 1.03155 -1.05446 0.95953 -1.14317 3.05401 -2.93259 0.24991 -0.88604 2.29645 1.23964 -1.86105 0.19842 2.23439 -1.87455 -1.87102 0.16495 2.33919 2.21505 -2.03217 0.14207 1.07387 -1.07218 -3.08793 3.08355 0.93750 -1.07825 -1.00156 3.13558 1.11983 3.13319 1.00478 -1.02010 -1.02196 3.13282 1.10794 1.03210 -1.09631 -3.12119 0.00611 -3.11984 3.10745 -0.01849 3.11701 -0.01975 0.01359 -3.12317 -1.04376 1.04777 -3.14041 1.07860 -3.11306 -1.01805 3.11342 -1.07824 1.01677 -3.11576 0.01880 0.01110 -3.13752 -0.00142 -3.13992 3.13531 -0.00320 3.14007 0.00193 0.00553 -3.13261 3.13842 -0.00665 -0.00626 3.13185 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000017 0.130940 0.033283 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.089811e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2165.2710012638 39 39 39 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 -0.0471133759 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.385057 0.000000 4.590401 6.695059 0.000000 3.068186 6.805210 2.247052 0.000000 4.304563 6.623245 2.922763 3.676256 0.000000 4.216334 5.973452 4.000792 4.519292 1.360868 0.000000 6.251041 7.143659 4.262420 5.672068 2.189405 2.257841 0.000000 3.205547 6.099435 1.415676 1.412190 2.476157 3.328194 4.339978 0.000000 5.080482 7.148432 1.454920 2.351216 4.345111 5.383475 5.686686 2.328276 0.000000 4.108187 7.005346 2.348072 1.438287 4.694789 5.592429 6.440232 2.268657 1.542423 0.000000 6.341654 8.635059 2.424829 3.353245 5.124248 6.338391 6.293013 3.491792 1.519715 2.578200 0.000000 3.463588 6.836170 2.388038 2.378179 1.452123 2.453829 3.603866 1.536651 3.579553 3.575534 4.375699 0.000000 2.777002 4.561256 2.429521 2.455174 2.966082 3.229035 4.509345 1.539485 3.158533 3.015728 4.583200 2.562979 0.000000 7.421419 9.095855 2.969675 4.579959 5.375774 6.597288 6.014507 4.317675 2.551998 3.945119 1.530764 5.009431 5.296750 0.000000 1.765517 4.012255 3.749718 3.053338 3.747942 3.612129 5.363980 2.594943 4.330015 3.768474 5.768887 3.283446 1.400519 6.624970 0.000000 4.045742 4.015070 2.732102 3.592283 3.456844 3.611933 4.342930 2.531148 3.416414 3.755235 4.815059 3.524084 1.397806 5.197944 2.388046 0.000000 8.716557 10.625130 4.373906 5.756792 6.553500 7.838414 7.087916 5.652582 3.910935 5.122716 2.545053 6.164993 6.757179 1.529754 8.061082 6.720114 0.000000 2.683778 2.719971 4.860035 4.386598 4.736934 4.294277 5.990075 3.875386 5.382193 4.902350 6.877971 4.549532 2.441839 7.635240 1.392335 2.775769 9.123115 0.000000 4.544590 2.729564 4.115006 4.784075 4.503813 4.290541 5.077990 3.832705 4.670054 4.894758 6.089603 4.726932 2.442261 6.418143 2.781408 1.390273 7.945574 2.422422 0.000000 5.593498 7.271492 3.156166 4.547457 1.345886 2.211448 1.324908 3.296597 4.588186 5.320200 5.113311 2.523854 3.840777 4.973308 4.841848 3.927845 6.045424 5.727080 4.963417 0.000000 3.985482 1.761898 4.983860 5.082726 5.036920 4.580304 5.847525 4.337612 5.501801 5.358148 6.994484 5.126898 2.799385 7.525762 2.392219 2.387281 9.051997 1.388887 1.388101 5.760079 0.000000 5.479434 6.332321 4.611757 5.586511 2.094805 1.320650 1.362341 4.279569 6.039534 6.515029 6.887831 3.490269 4.134361 6.860421 4.665126 4.113461 8.051793 5.147965 4.642169 2.102884 5.123078 0.000000 5.509979 6.699428 2.075503 3.160477 4.894818 5.790023 5.985889 2.963266 1.094462 2.184396 2.161972 4.335267 3.310455 2.793397 4.479459 3.167518 4.215336 5.300577 4.236553 5.047598 5.179438 6.330780 0.000000 4.734203 8.003766 3.185224 2.050546 5.491605 6.464081 7.290968 3.167185 2.213323 1.089450 2.647579 4.255737 4.057379 4.163982 4.692977 4.844478 5.079089 5.845250 5.971866 6.096717 6.384383 7.418102 2.910427 0.000000 3.946130 6.324152 2.997527 2.083669 5.222789 5.922943 6.916065 2.760184 2.197443 1.094183 3.411533 4.201241 2.934243 4.677153 3.454001 3.559582 5.923583 4.373627 4.462827 5.918909 4.791128 6.855358 2.342884 1.785901 0.000000 6.223009 9.153221 2.666718 3.175867 4.948893 6.233432 6.283906 3.485125 2.137229 2.759835 1.096902 4.058130 4.822293 2.170474 5.923017 5.300341 2.788099 7.157196 6.644180 5.012319 7.446852 6.863361 3.054783 2.613111 3.779787 0.000000 6.860939 9.102950 3.358115 3.891888 6.144398 7.321238 7.361296 4.290572 2.125972 2.812410 1.096891 5.302244 5.262423 2.162251 6.346610 5.487172 2.782688 7.401813 6.670805 6.193914 7.523601 7.916784 2.489764 2.577812 3.477919 1.764378 0.000000 2.788850 6.817206 3.332033 2.631370 2.066420 2.558007 4.223613 2.170707 4.369588 4.017541 5.234271 1.086906 2.858369 6.012217 3.094426 4.027909 7.142517 4.347770 5.062584 3.332238 5.172905 3.795709 5.121246 4.623284 4.524043 4.846422 6.074642 0.000000 4.278592 7.879859 2.549922 2.599482 2.082129 3.280371 3.979251 2.137005 3.598130 3.689865 4.015589 1.089318 3.479097 4.626093 4.274566 4.375143 5.579656 5.584884 5.661553 2.741023 6.152016 4.146576 4.516138 4.146992 4.530326 3.470492 4.961876 1.776889 0.000000 7.733250 8.760107 3.322404 5.049248 5.839475 6.945480 6.308122 4.698747 2.774707 4.239212 2.154975 5.583673 5.399235 1.096979 6.735379 5.048108 2.161911 7.590591 6.121094 5.408730 7.305763 7.130337 2.566820 4.571501 4.750301 3.068806 2.502371 6.589066 5.377826 0.000000 7.180815 8.809349 2.622111 4.528624 4.567617 5.789482 5.005612 3.981649 2.783985 4.210356 2.155915 4.426287 4.972930 1.094875 6.341328 4.840982 2.159833 7.353862 6.087570 4.000464 7.224903 5.937874 3.113354 4.599398 4.979645 2.518164 3.062922 5.485718 4.051711 1.755944 0.000000 4.910548 4.867043 2.312710 3.824565 3.463484 3.881226 4.041966 2.688058 3.022615 3.800597 4.242009 3.653159 2.136677 4.362319 3.367887 1.081571 5.876206 3.857315 2.137746 3.575601 3.367279 4.158455 2.684201 4.850210 3.791406 4.825229 4.971998 4.396523 4.312896 4.143393 3.959155 0.000000 9.147975 11.051199 4.989188 6.131316 7.407260 8.682699 8.069430 6.218593 4.227361 5.292750 2.810705 6.888121 7.277608 2.179588 8.529424 7.255962 1.095381 9.569786 8.438522 7.003681 9.509602 8.972330 4.434958 5.091370 6.012113 3.145996 2.601203 7.816144 6.325461 2.525587 3.077696 6.457704 0.000000 8.680596 11.088121 4.548036 5.705474 6.443343 7.780454 7.089069 5.690475 4.231990 5.267924 2.810755 5.979945 6.962864 2.178502 8.217411 7.110269 1.095331 9.379474 8.411819 5.974179 9.444839 8.048707 4.772823 5.115381 6.194425 2.607241 3.147329 6.903071 5.235020 3.079145 2.522959 6.338251 1.768121 0.000000 9.513243 11.065380 5.022814 6.641182 6.983890 8.228984 7.189624 6.366528 4.725147 6.053215 3.498934 6.799602 7.389433 2.180804 8.742781 7.195588 1.094290 9.741583 8.359780 6.283916 9.551837 8.271870 4.899619 6.103246 6.811632 3.794266 3.786586 7.825075 6.239142 2.505874 2.503311 6.258675 1.768468 1.768054 0.000000 2.790644 2.861319 5.837494 5.086485 5.537347 4.967638 6.829685 4.746739 6.315100 5.663603 7.802286 5.297681 3.419006 8.640208 2.153373 3.857347 10.110968 1.081588 3.403011 6.610848 2.153810 5.862284 6.270322 6.519926 5.082069 8.024923 8.281388 4.907592 6.326338 8.620691 8.377349 4.938884 10.532098 10.330098 10.764102 0.000000 5.626584 2.878944 4.712608 5.686903 5.180051 4.961287 5.359230 4.684702 5.213244 5.652149 6.537042 5.566040 3.419719 6.655656 3.863670 2.153679 8.158434 3.404124 1.082286 5.404417 2.154215 5.056815 4.616486 6.720643 5.218349 7.199440 7.094156 6.001382 6.445626 6.209622 6.322255 2.469749 8.647010 8.726614 8.454222 4.298874 0.000000 6.161558 8.001657 2.936088 4.566297 2.131799 3.237498 2.154828 3.457933 4.240062 5.161440 4.465127 2.849370 4.290658 4.151793 5.443218 4.355464 5.088034 6.424950 5.516938 1.078384 6.436605 3.160854 4.758507 5.827682 5.887110 4.330998 5.560762 3.810133 2.698700 4.685560 3.126550 3.796135 6.087812 4.978529 5.286813 7.355909 5.904101 0.000000 6.030083 6.262489 5.601099 6.514556 3.135950 2.101090 2.155455 5.216787 7.002127 7.443596 7.909573 4.477524 4.854040 7.851860 5.194165 4.719116 9.057582 5.429687 4.965884 3.144888 5.310532 1.079444 7.212578 8.379013 7.693426 7.923762 8.923827 4.647815 5.182757 8.053114 6.926666 4.853092 9.979807 9.086859 9.230751 6.034951 5.277943 4.174546 0.000000 C15H17Cl2N3O2 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 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3094253 0.1610144 0.1467975 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= 602 RedAO= T EigKep= 1.89D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 9.17D-07 NBFU= 599 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= 618 615 618 618 618 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.27172063856 -1817.27172064 1 1.811343938616e+03 -8.606701298211e+03 2.812867056312e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) 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. 12057 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 4.54D-14 1.00D-09 XBig12= 2.29D+02 6.53D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 4.54D-14 1.00D-09 XBig12= 4.18D+01 1.25D+00. 117 vectors produced by pass 2 Test12= 4.54D-14 1.00D-09 XBig12= 3.70D-01 4.16D-02. 117 vectors produced by pass 3 Test12= 4.54D-14 1.00D-09 XBig12= 2.39D-03 3.19D-03. 117 vectors produced by pass 4 Test12= 4.54D-14 1.00D-09 XBig12= 6.70D-06 2.24D-04. 104 vectors produced by pass 5 Test12= 4.54D-14 1.00D-09 XBig12= 1.45D-08 1.02D-05. 47 vectors produced by pass 6 Test12= 4.54D-14 1.00D-09 XBig12= 2.16D-11 3.66D-07. 3 vectors produced by pass 7 Test12= 4.54D-14 1.00D-09 XBig12= 2.75D-14 1.52D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 739 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 295.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 337.435 -3.585 246.067 -10.358 -22.021 301.845 363.824 -6.556 268.451 -8.309 -28.559 356.574 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT101489.400S Sat Sep 18 12:34:55 2021 -1.83774675e+00 -1.78499130e+00 -2.72350558e-01 3.37434964e+02 -3.58539082e+00 2.46067384e+02 -1.03582791e+01 -2.20214993e+01 3.01845069e+02 -2.0269 0.0008 0.0014 0.0018 4.4241 8.4906 15.5265 25.8491 35.1887 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 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.9748 25.2628 35.0778 48.2424 59.8992 74.2163 84.0071 103.8682 115.5635 161.7726 163.8568 168.7910 178.8085 203.3312 247.3800 256.2933 261.9827 285.8533 329.9620 358.1074 363.6887 399.0746 401.7148 410.5515 461.6031 473.4050 509.6679 550.2877 566.0878 628.7536 666.1595 681.7108 691.4137 731.5873 736.8372 748.0677 759.7233 775.8877 812.7568 835.4691 846.3510 882.4957 887.8995 890.3677 904.6621 911.8689 923.0815 947.1207 978.3766 990.6371 1011.0899 1016.1394 1028.4109 1033.4584 1051.2255 1069.0935 1085.2965 1087.4849 1115.7240 1132.8161 1141.4095 1161.4032 1172.6440 1181.1149 1199.2153 1227.0797 1240.4978 1247.3442 1272.2255 1286.2238 1288.2373 1297.0052 1307.9938 1326.7435 1332.9028 1343.0339 1370.7819 1384.0130 1387.5382 1391.3370 1406.6866 1408.7066 1417.9857 1464.1763 1464.8098 1480.7753 1482.0332 1485.9127 1492.1456 1496.9857 1510.1443 1532.7077 1592.5567 1619.0165 3006.8826 3012.0776 3012.9946 3031.5901 3039.5829 3047.4235 3058.5463 3075.2709 3077.8964 3105.8813 3122.4006 3173.3326 3201.2988 3211.6007 3214.8852 3248.1055 3264.9305 4.7903 8.5612 7.3589 5.8553 5.2685 3.3095 2.6134 2.6033 3.9361 4.7950 5.6576 5.7672 4.6393 7.5493 1.9872 3.5533 2.1127 7.1436 6.2643 5.2682 5.0769 3.2281 10.1256 2.2455 3.2103 3.1384 6.8322 4.6037 4.8522 3.8599 4.0321 5.6185 3.7278 4.1532 4.4442 2.9347 2.2693 2.3447 7.9876 1.8606 1.7974 1.4620 1.4481 1.6227 1.4136 1.7543 2.5013 7.0137 2.7187 1.4406 5.2648 3.8398 2.1328 4.9051 2.9124 3.4783 2.7931 2.2910 2.8184 2.0266 2.0034 1.6356 2.0708 2.0516 2.7166 1.7188 2.5671 1.4493 1.2956 1.5534 2.2660 1.2579 6.7277 1.2844 1.8429 1.4627 1.3011 1.4312 1.7642 2.2159 2.6125 1.2751 1.6199 1.1940 1.4688 1.0580 1.8198 1.0391 2.4231 1.0892 1.0903 3.7493 7.6890 6.4385 1.0572 1.0455 1.0571 1.0859 1.0832 1.0815 1.1002 1.1032 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-0.000015093 0.000003805 0.000001443 -0.000004017 -0.000006314 0.000001118 0.000013358 -0.000002817 -0.000002675 0.000003890 -0.000001330 0.000002653 -0.000007097 0.000004980 -0.000002775 0.000006386 0.000002051 -0.000000250 -0.000003415 -0.000007244 0.000013695 0.000006679 0.000003578 -0.000001968 0.000001283 -0.000008076 -0.000001237 -0.000002386 0.000001347 -0.000004283 0.000002898 0.000000986 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 18-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) 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 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/octanol/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction propiconazole_RS CONF11 octanol 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 37 38 39 35 35 16 16 14 14 14 12 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 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 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 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 0 1 1 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 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 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 624 A 602 A 602 962 624 89 89 2165.2710012638 39 39 39 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 -0.0471133759 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.385057 0.000000 4.590401 6.695059 0.000000 3.068186 6.805210 2.247052 0.000000 4.304563 6.623245 2.922763 3.676256 0.000000 4.216334 5.973452 4.000792 4.519292 1.360868 0.000000 6.251041 7.143659 4.262420 5.672068 2.189405 2.257841 0.000000 3.205547 6.099435 1.415676 1.412190 2.476157 3.328194 4.339978 0.000000 5.080482 7.148432 1.454920 2.351216 4.345111 5.383475 5.686686 2.328276 0.000000 4.108187 7.005346 2.348072 1.438287 4.694789 5.592429 6.440232 2.268657 1.542423 0.000000 6.341654 8.635059 2.424829 3.353245 5.124248 6.338391 6.293013 3.491792 1.519715 2.578200 0.000000 3.463588 6.836170 2.388038 2.378179 1.452123 2.453829 3.603866 1.536651 3.579553 3.575534 4.375699 0.000000 2.777002 4.561256 2.429521 2.455174 2.966082 3.229035 4.509345 1.539485 3.158533 3.015728 4.583200 2.562979 0.000000 7.421419 9.095855 2.969675 4.579959 5.375774 6.597288 6.014507 4.317675 2.551998 3.945119 1.530764 5.009431 5.296750 0.000000 1.765517 4.012255 3.749718 3.053338 3.747942 3.612129 5.363980 2.594943 4.330015 3.768474 5.768887 3.283446 1.400519 6.624970 0.000000 4.045742 4.015070 2.732102 3.592283 3.456844 3.611933 4.342930 2.531148 3.416414 3.755235 4.815059 3.524084 1.397806 5.197944 2.388046 0.000000 8.716557 10.625130 4.373906 5.756792 6.553500 7.838414 7.087916 5.652582 3.910935 5.122716 2.545053 6.164993 6.757179 1.529754 8.061082 6.720114 0.000000 2.683778 2.719971 4.860035 4.386598 4.736934 4.294277 5.990075 3.875386 5.382193 4.902350 6.877971 4.549532 2.441839 7.635240 1.392335 2.775769 9.123115 0.000000 4.544590 2.729564 4.115006 4.784075 4.503813 4.290541 5.077990 3.832705 4.670054 4.894758 6.089603 4.726932 2.442261 6.418143 2.781408 1.390273 7.945574 2.422422 0.000000 5.593498 7.271492 3.156166 4.547457 1.345886 2.211448 1.324908 3.296597 4.588186 5.320200 5.113311 2.523854 3.840777 4.973308 4.841848 3.927845 6.045424 5.727080 4.963417 0.000000 3.985482 1.761898 4.983860 5.082726 5.036920 4.580304 5.847525 4.337612 5.501801 5.358148 6.994484 5.126898 2.799385 7.525762 2.392219 2.387281 9.051997 1.388887 1.388101 5.760079 0.000000 5.479434 6.332321 4.611757 5.586511 2.094805 1.320650 1.362341 4.279569 6.039534 6.515029 6.887831 3.490269 4.134361 6.860421 4.665126 4.113461 8.051793 5.147965 4.642169 2.102884 5.123078 0.000000 5.509979 6.699428 2.075503 3.160477 4.894818 5.790023 5.985889 2.963266 1.094462 2.184396 2.161972 4.335267 3.310455 2.793397 4.479459 3.167518 4.215336 5.300577 4.236553 5.047598 5.179438 6.330780 0.000000 4.734203 8.003766 3.185224 2.050546 5.491605 6.464081 7.290968 3.167185 2.213323 1.089450 2.647579 4.255737 4.057379 4.163982 4.692977 4.844478 5.079089 5.845250 5.971866 6.096717 6.384383 7.418102 2.910427 0.000000 3.946130 6.324152 2.997527 2.083669 5.222789 5.922943 6.916065 2.760184 2.197443 1.094183 3.411533 4.201241 2.934243 4.677153 3.454001 3.559582 5.923583 4.373627 4.462827 5.918909 4.791128 6.855358 2.342884 1.785901 0.000000 6.223009 9.153221 2.666718 3.175867 4.948893 6.233432 6.283906 3.485125 2.137229 2.759835 1.096902 4.058130 4.822293 2.170474 5.923017 5.300341 2.788099 7.157196 6.644180 5.012319 7.446852 6.863361 3.054783 2.613111 3.779787 0.000000 6.860939 9.102950 3.358115 3.891888 6.144398 7.321238 7.361296 4.290572 2.125972 2.812410 1.096891 5.302244 5.262423 2.162251 6.346610 5.487172 2.782688 7.401813 6.670805 6.193914 7.523601 7.916784 2.489764 2.577812 3.477919 1.764378 0.000000 2.788850 6.817206 3.332033 2.631370 2.066420 2.558007 4.223613 2.170707 4.369588 4.017541 5.234271 1.086906 2.858369 6.012217 3.094426 4.027909 7.142517 4.347770 5.062584 3.332238 5.172905 3.795709 5.121246 4.623284 4.524043 4.846422 6.074642 0.000000 4.278592 7.879859 2.549922 2.599482 2.082129 3.280371 3.979251 2.137005 3.598130 3.689865 4.015589 1.089318 3.479097 4.626093 4.274566 4.375143 5.579656 5.584884 5.661553 2.741023 6.152016 4.146576 4.516138 4.146992 4.530326 3.470492 4.961876 1.776889 0.000000 7.733250 8.760107 3.322404 5.049248 5.839475 6.945480 6.308122 4.698747 2.774707 4.239212 2.154975 5.583673 5.399235 1.096979 6.735379 5.048108 2.161911 7.590591 6.121094 5.408730 7.305763 7.130337 2.566820 4.571501 4.750301 3.068806 2.502371 6.589066 5.377826 0.000000 7.180815 8.809349 2.622111 4.528624 4.567617 5.789482 5.005612 3.981649 2.783985 4.210356 2.155915 4.426287 4.972930 1.094875 6.341328 4.840982 2.159833 7.353862 6.087570 4.000464 7.224903 5.937874 3.113354 4.599398 4.979645 2.518164 3.062922 5.485718 4.051711 1.755944 0.000000 4.910548 4.867043 2.312710 3.824565 3.463484 3.881226 4.041966 2.688058 3.022615 3.800597 4.242009 3.653159 2.136677 4.362319 3.367887 1.081571 5.876206 3.857315 2.137746 3.575601 3.367279 4.158455 2.684201 4.850210 3.791406 4.825229 4.971998 4.396523 4.312896 4.143393 3.959155 0.000000 9.147975 11.051199 4.989188 6.131316 7.407260 8.682699 8.069430 6.218593 4.227361 5.292750 2.810705 6.888121 7.277608 2.179588 8.529424 7.255962 1.095381 9.569786 8.438522 7.003681 9.509602 8.972330 4.434958 5.091370 6.012113 3.145996 2.601203 7.816144 6.325461 2.525587 3.077696 6.457704 0.000000 8.680596 11.088121 4.548036 5.705474 6.443343 7.780454 7.089069 5.690475 4.231990 5.267924 2.810755 5.979945 6.962864 2.178502 8.217411 7.110269 1.095331 9.379474 8.411819 5.974179 9.444839 8.048707 4.772823 5.115381 6.194425 2.607241 3.147329 6.903071 5.235020 3.079145 2.522959 6.338251 1.768121 0.000000 9.513243 11.065380 5.022814 6.641182 6.983890 8.228984 7.189624 6.366528 4.725147 6.053215 3.498934 6.799602 7.389433 2.180804 8.742781 7.195588 1.094290 9.741583 8.359780 6.283916 9.551837 8.271870 4.899619 6.103246 6.811632 3.794266 3.786586 7.825075 6.239142 2.505874 2.503311 6.258675 1.768468 1.768054 0.000000 2.790644 2.861319 5.837494 5.086485 5.537347 4.967638 6.829685 4.746739 6.315100 5.663603 7.802286 5.297681 3.419006 8.640208 2.153373 3.857347 10.110968 1.081588 3.403011 6.610848 2.153810 5.862284 6.270322 6.519926 5.082069 8.024923 8.281388 4.907592 6.326338 8.620691 8.377349 4.938884 10.532098 10.330098 10.764102 0.000000 5.626584 2.878944 4.712608 5.686903 5.180051 4.961287 5.359230 4.684702 5.213244 5.652149 6.537042 5.566040 3.419719 6.655656 3.863670 2.153679 8.158434 3.404124 1.082286 5.404417 2.154215 5.056815 4.616486 6.720643 5.218349 7.199440 7.094156 6.001382 6.445626 6.209622 6.322255 2.469749 8.647010 8.726614 8.454222 4.298874 0.000000 6.161558 8.001657 2.936088 4.566297 2.131799 3.237498 2.154828 3.457933 4.240062 5.161440 4.465127 2.849370 4.290658 4.151793 5.443218 4.355464 5.088034 6.424950 5.516938 1.078384 6.436605 3.160854 4.758507 5.827682 5.887110 4.330998 5.560762 3.810133 2.698700 4.685560 3.126550 3.796135 6.087812 4.978529 5.286813 7.355909 5.904101 0.000000 6.030083 6.262489 5.601099 6.514556 3.135950 2.101090 2.155455 5.216787 7.002127 7.443596 7.909573 4.477524 4.854040 7.851860 5.194165 4.719116 9.057582 5.429687 4.965884 3.144888 5.310532 1.079444 7.212578 8.379013 7.693426 7.923762 8.923827 4.647815 5.182757 8.053114 6.926666 4.853092 9.979807 9.086859 9.230751 6.034951 5.277943 4.174546 0.000000 C15H17Cl2N3O2 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 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3094253 0.1610144 0.1467975 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= 602 RedAO= T EigKep= 1.89D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 9.17D-07 NBFU= 599 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= 618 615 618 618 618 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.27172063858 -1817.27172064 1 1.811343937914e+03 -8.606701296737e+03 2.812867055541e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 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. PT1461.300S Sat Sep 18 12:36:08 2021 GINC-DEPAZ21 PAULAPLA 18-Sep-2021 0 Wavefunction propiconazole_RS CONF11 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2717206 RMSD=7.054e-09 Dipole=-0.824947,-1.7926981,1.6563136 Quadrupole=-0.4171821,4.5056102,-4.0884281,1.6691501,-6.9977874,-1.6368552 PG=C01 [X(C15H17Cl2N3O2)] 0 1.6724194492 2.102991058 1.8097001238 0 4.6871693482 -0.4666864083 -1.8381595174 0 -1.5489303405 -0.9174030331 0.555944223 0 -0.6713491829 0.1860763149 2.3056383069 0 -1.5580996721 1.5666837747 -0.9841118813 0 -0.6338350951 2.2452119889 -1.7171164786 0 -2.1383641928 1.2437517781 -3.0703769727 0 -0.7268594004 0.1842733305 0.8945404172 0 -1.4112849141 -1.9287589919 1.5927692826 0 -0.6084840421 -1.1987581287 2.6889803351 0 -2.7924582854 -2.3955057272 2.0217711952 0 -1.453636192 1.4668351966 0.4608028127 0 0.6638059837 0.0381649001 0.2505560798 0 -3.5993222596 -3.0392752935 0.8913865363 0 1.7660346329 0.8348972319 0.5848643002 0 0.8444621054 -0.9087894403 -0.7616213427 0 -4.9796956641 -3.5111131607 1.3519136642 0 2.999942032 0.6855325856 -0.042638466 0 2.0615816563 -1.0789651704 -1.411636406 0 -2.4403255646 0.9729558214 -1.8090801716 0 3.1296222151 -0.2753309522 -1.037088862 0 -1.0264570299 2.0229013874 -2.9583027707 0 -0.834767155 -2.7631127688 1.1812748758 0 -1.0516172545 -1.2871636733 3.6803016113 0 0.4334186397 -1.5315985516 2.7188641284 0 -3.3357598019 -1.5373139231 2.4359273218 0 -2.6599093704 -3.1169057761 2.8373583745 0 -0.924579493 2.3447516618 0.8223641054 0 -2.4539717352 1.4427899853 0.8913415016 0 -3.0347666641 -3.8882343611 0.4865302544 0 -3.7101745563 -2.3211926429 0.0723498864 0 0.0026558728 -1.5245433542 -1.0479854584 0 -4.8971314779 -4.253793944 2.1528301829 0 -5.5745438945 -2.6749470589 1.7349702815 0 -5.5389887756 -3.9682093846 0.5298886503 0 3.8369994214 1.3110541621 0.2364483151 0 2.1707945942 -1.8194682031 -2.1933472012 0 -3.2609678134 0.3720834384 -1.4507357793 0 -0.5008946085 2.4373826392 -3.8051724797 Gaussian 16 18-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) 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 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/octanol/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 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 propiconazole_RS CONF11 octanol 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 37 38 39 35 35 16 16 14 14 14 12 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 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 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 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 0 1 1 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 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 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 624 A 602 A 602 962 624 89 89 2165.2710012638 39 39 39 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 -0.0471133759 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.385057 0.000000 4.590401 6.695059 0.000000 3.068186 6.805210 2.247052 0.000000 4.304563 6.623245 2.922763 3.676256 0.000000 4.216334 5.973452 4.000792 4.519292 1.360868 0.000000 6.251041 7.143659 4.262420 5.672068 2.189405 2.257841 0.000000 3.205547 6.099435 1.415676 1.412190 2.476157 3.328194 4.339978 0.000000 5.080482 7.148432 1.454920 2.351216 4.345111 5.383475 5.686686 2.328276 0.000000 4.108187 7.005346 2.348072 1.438287 4.694789 5.592429 6.440232 2.268657 1.542423 0.000000 6.341654 8.635059 2.424829 3.353245 5.124248 6.338391 6.293013 3.491792 1.519715 2.578200 0.000000 3.463588 6.836170 2.388038 2.378179 1.452123 2.453829 3.603866 1.536651 3.579553 3.575534 4.375699 0.000000 2.777002 4.561256 2.429521 2.455174 2.966082 3.229035 4.509345 1.539485 3.158533 3.015728 4.583200 2.562979 0.000000 7.421419 9.095855 2.969675 4.579959 5.375774 6.597288 6.014507 4.317675 2.551998 3.945119 1.530764 5.009431 5.296750 0.000000 1.765517 4.012255 3.749718 3.053338 3.747942 3.612129 5.363980 2.594943 4.330015 3.768474 5.768887 3.283446 1.400519 6.624970 0.000000 4.045742 4.015070 2.732102 3.592283 3.456844 3.611933 4.342930 2.531148 3.416414 3.755235 4.815059 3.524084 1.397806 5.197944 2.388046 0.000000 8.716557 10.625130 4.373906 5.756792 6.553500 7.838414 7.087916 5.652582 3.910935 5.122716 2.545053 6.164993 6.757179 1.529754 8.061082 6.720114 0.000000 2.683778 2.719971 4.860035 4.386598 4.736934 4.294277 5.990075 3.875386 5.382193 4.902350 6.877971 4.549532 2.441839 7.635240 1.392335 2.775769 9.123115 0.000000 4.544590 2.729564 4.115006 4.784075 4.503813 4.290541 5.077990 3.832705 4.670054 4.894758 6.089603 4.726932 2.442261 6.418143 2.781408 1.390273 7.945574 2.422422 0.000000 5.593498 7.271492 3.156166 4.547457 1.345886 2.211448 1.324908 3.296597 4.588186 5.320200 5.113311 2.523854 3.840777 4.973308 4.841848 3.927845 6.045424 5.727080 4.963417 0.000000 3.985482 1.761898 4.983860 5.082726 5.036920 4.580304 5.847525 4.337612 5.501801 5.358148 6.994484 5.126898 2.799385 7.525762 2.392219 2.387281 9.051997 1.388887 1.388101 5.760079 0.000000 5.479434 6.332321 4.611757 5.586511 2.094805 1.320650 1.362341 4.279569 6.039534 6.515029 6.887831 3.490269 4.134361 6.860421 4.665126 4.113461 8.051793 5.147965 4.642169 2.102884 5.123078 0.000000 5.509979 6.699428 2.075503 3.160477 4.894818 5.790023 5.985889 2.963266 1.094462 2.184396 2.161972 4.335267 3.310455 2.793397 4.479459 3.167518 4.215336 5.300577 4.236553 5.047598 5.179438 6.330780 0.000000 4.734203 8.003766 3.185224 2.050546 5.491605 6.464081 7.290968 3.167185 2.213323 1.089450 2.647579 4.255737 4.057379 4.163982 4.692977 4.844478 5.079089 5.845250 5.971866 6.096717 6.384383 7.418102 2.910427 0.000000 3.946130 6.324152 2.997527 2.083669 5.222789 5.922943 6.916065 2.760184 2.197443 1.094183 3.411533 4.201241 2.934243 4.677153 3.454001 3.559582 5.923583 4.373627 4.462827 5.918909 4.791128 6.855358 2.342884 1.785901 0.000000 6.223009 9.153221 2.666718 3.175867 4.948893 6.233432 6.283906 3.485125 2.137229 2.759835 1.096902 4.058130 4.822293 2.170474 5.923017 5.300341 2.788099 7.157196 6.644180 5.012319 7.446852 6.863361 3.054783 2.613111 3.779787 0.000000 6.860939 9.102950 3.358115 3.891888 6.144398 7.321238 7.361296 4.290572 2.125972 2.812410 1.096891 5.302244 5.262423 2.162251 6.346610 5.487172 2.782688 7.401813 6.670805 6.193914 7.523601 7.916784 2.489764 2.577812 3.477919 1.764378 0.000000 2.788850 6.817206 3.332033 2.631370 2.066420 2.558007 4.223613 2.170707 4.369588 4.017541 5.234271 1.086906 2.858369 6.012217 3.094426 4.027909 7.142517 4.347770 5.062584 3.332238 5.172905 3.795709 5.121246 4.623284 4.524043 4.846422 6.074642 0.000000 4.278592 7.879859 2.549922 2.599482 2.082129 3.280371 3.979251 2.137005 3.598130 3.689865 4.015589 1.089318 3.479097 4.626093 4.274566 4.375143 5.579656 5.584884 5.661553 2.741023 6.152016 4.146576 4.516138 4.146992 4.530326 3.470492 4.961876 1.776889 0.000000 7.733250 8.760107 3.322404 5.049248 5.839475 6.945480 6.308122 4.698747 2.774707 4.239212 2.154975 5.583673 5.399235 1.096979 6.735379 5.048108 2.161911 7.590591 6.121094 5.408730 7.305763 7.130337 2.566820 4.571501 4.750301 3.068806 2.502371 6.589066 5.377826 0.000000 7.180815 8.809349 2.622111 4.528624 4.567617 5.789482 5.005612 3.981649 2.783985 4.210356 2.155915 4.426287 4.972930 1.094875 6.341328 4.840982 2.159833 7.353862 6.087570 4.000464 7.224903 5.937874 3.113354 4.599398 4.979645 2.518164 3.062922 5.485718 4.051711 1.755944 0.000000 4.910548 4.867043 2.312710 3.824565 3.463484 3.881226 4.041966 2.688058 3.022615 3.800597 4.242009 3.653159 2.136677 4.362319 3.367887 1.081571 5.876206 3.857315 2.137746 3.575601 3.367279 4.158455 2.684201 4.850210 3.791406 4.825229 4.971998 4.396523 4.312896 4.143393 3.959155 0.000000 9.147975 11.051199 4.989188 6.131316 7.407260 8.682699 8.069430 6.218593 4.227361 5.292750 2.810705 6.888121 7.277608 2.179588 8.529424 7.255962 1.095381 9.569786 8.438522 7.003681 9.509602 8.972330 4.434958 5.091370 6.012113 3.145996 2.601203 7.816144 6.325461 2.525587 3.077696 6.457704 0.000000 8.680596 11.088121 4.548036 5.705474 6.443343 7.780454 7.089069 5.690475 4.231990 5.267924 2.810755 5.979945 6.962864 2.178502 8.217411 7.110269 1.095331 9.379474 8.411819 5.974179 9.444839 8.048707 4.772823 5.115381 6.194425 2.607241 3.147329 6.903071 5.235020 3.079145 2.522959 6.338251 1.768121 0.000000 9.513243 11.065380 5.022814 6.641182 6.983890 8.228984 7.189624 6.366528 4.725147 6.053215 3.498934 6.799602 7.389433 2.180804 8.742781 7.195588 1.094290 9.741583 8.359780 6.283916 9.551837 8.271870 4.899619 6.103246 6.811632 3.794266 3.786586 7.825075 6.239142 2.505874 2.503311 6.258675 1.768468 1.768054 0.000000 2.790644 2.861319 5.837494 5.086485 5.537347 4.967638 6.829685 4.746739 6.315100 5.663603 7.802286 5.297681 3.419006 8.640208 2.153373 3.857347 10.110968 1.081588 3.403011 6.610848 2.153810 5.862284 6.270322 6.519926 5.082069 8.024923 8.281388 4.907592 6.326338 8.620691 8.377349 4.938884 10.532098 10.330098 10.764102 0.000000 5.626584 2.878944 4.712608 5.686903 5.180051 4.961287 5.359230 4.684702 5.213244 5.652149 6.537042 5.566040 3.419719 6.655656 3.863670 2.153679 8.158434 3.404124 1.082286 5.404417 2.154215 5.056815 4.616486 6.720643 5.218349 7.199440 7.094156 6.001382 6.445626 6.209622 6.322255 2.469749 8.647010 8.726614 8.454222 4.298874 0.000000 6.161558 8.001657 2.936088 4.566297 2.131799 3.237498 2.154828 3.457933 4.240062 5.161440 4.465127 2.849370 4.290658 4.151793 5.443218 4.355464 5.088034 6.424950 5.516938 1.078384 6.436605 3.160854 4.758507 5.827682 5.887110 4.330998 5.560762 3.810133 2.698700 4.685560 3.126550 3.796135 6.087812 4.978529 5.286813 7.355909 5.904101 0.000000 6.030083 6.262489 5.601099 6.514556 3.135950 2.101090 2.155455 5.216787 7.002127 7.443596 7.909573 4.477524 4.854040 7.851860 5.194165 4.719116 9.057582 5.429687 4.965884 3.144888 5.310532 1.079444 7.212578 8.379013 7.693426 7.923762 8.923827 4.647815 5.182757 8.053114 6.926666 4.853092 9.979807 9.086859 9.230751 6.034951 5.277943 4.174546 0.000000 C15H17Cl2N3O2 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 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3094253 0.1610144 0.1467975 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= 602 RedAO= T EigKep= 1.89D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 9.17D-07 NBFU= 599 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= 618 615 618 618 618 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.27172063858 -1817.27172064 1 1.811343937914e+03 -8.606701296737e+03 2.812867055541e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 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 5.0102 247.47 0.0022 0.000 88 90 0.42958 89 90 0.11201 89 91 0.53712 -1817.08760031 2 Singlet-A 5.4611 227.03 0.1144 0.000 87 90 -0.20184 88 90 -0.10752 88 91 -0.24817 89 90 0.61010 3 Singlet-A 5.6469 219.56 0.0140 0.000 85 90 0.16756 87 90 0.62961 88 91 -0.18565 89 90 0.13868 4 Singlet-A 5.7255 216.55 0.0183 0.000 85 91 0.11814 87 91 0.65071 88 90 0.12461 89 91 -0.16215 5 Singlet-A 5.7654 215.05 0.0023 0.000 89 92 0.31267 89 93 0.61393 6 Singlet-A 5.8485 211.99 0.0250 0.000 85 90 -0.19338 86 90 0.63797 87 91 -0.11266 88 90 0.15393 7 Singlet-A 5.9564 208.15 0.0731 0.000 85 90 0.51875 86 90 0.23429 86 91 0.24475 88 90 -0.15536 88 91 0.22119 89 91 0.10642 8 Singlet-A 5.9884 207.04 0.0673 0.000 85 90 -0.18603 85 91 -0.27905 86 90 -0.14606 86 91 0.45672 88 90 0.19570 88 91 0.25145 89 90 0.11385 89 91 -0.15093 9 Singlet-A 6.0278 205.69 0.0929 0.000 85 90 0.17918 88 90 0.14480 88 92 0.14612 88 93 0.32923 89 91 -0.12572 89 92 0.43179 89 93 -0.25475 10 Singlet-A 6.0349 205.45 0.0116 0.000 86 91 0.13817 88 92 0.24733 88 93 0.50609 89 92 -0.31978 89 93 0.13465 PT43584.300S Sat Sep 18 13:07:54 2021 GINC-DEPAZ21 PAULAPLA 18-Sep-2021 0 Electronic spectrum propiconazole_RS CONF11 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2717206 RMSD=6.461e-09 PG=C01 [X(C15H17Cl2N3O2)] 0 1.6724194492 2.102991058 1.8097001238 0 4.6871693482 -0.4666864083 -1.8381595174 0 -1.5489303405 -0.9174030331 0.555944223 0 -0.6713491829 0.1860763149 2.3056383069 0 -1.5580996721 1.5666837747 -0.9841118813 0 -0.6338350951 2.2452119889 -1.7171164786 0 -2.1383641928 1.2437517781 -3.0703769727 0 -0.7268594004 0.1842733305 0.8945404172 0 -1.4112849141 -1.9287589919 1.5927692826 0 -0.6084840421 -1.1987581287 2.6889803351 0 -2.7924582854 -2.3955057272 2.0217711952 0 -1.453636192 1.4668351966 0.4608028127 0 0.6638059837 0.0381649001 0.2505560798 0 -3.5993222596 -3.0392752935 0.8913865363 0 1.7660346329 0.8348972319 0.5848643002 0 0.8444621054 -0.9087894403 -0.7616213427 0 -4.9796956641 -3.5111131607 1.3519136642 0 2.999942032 0.6855325856 -0.042638466 0 2.0615816563 -1.0789651704 -1.411636406 0 -2.4403255646 0.9729558214 -1.8090801716 0 3.1296222151 -0.2753309522 -1.037088862 0 -1.0264570299 2.0229013874 -2.9583027707 0 -0.834767155 -2.7631127688 1.1812748758 0 -1.0516172545 -1.2871636733 3.6803016113 0 0.4334186397 -1.5315985516 2.7188641284 0 -3.3357598019 -1.5373139231 2.4359273218 0 -2.6599093704 -3.1169057761 2.8373583745 0 -0.924579493 2.3447516618 0.8223641054 0 -2.4539717352 1.4427899853 0.8913415016 0 -3.0347666641 -3.8882343611 0.4865302544 0 -3.7101745563 -2.3211926429 0.0723498864 0 0.0026558728 -1.5245433542 -1.0479854584 0 -4.8971314779 -4.253793944 2.1528301829 0 -5.5745438945 -2.6749470589 1.7349702815 0 -5.5389887756 -3.9682093846 0.5298886503 0 3.8369994214 1.3110541621 0.2364483151 0 2.1707945942 -1.8194682031 -2.1933472012 0 -3.2609678134 0.3720834384 -1.4507357793 0 -0.5008946085 2.4373826392 -3.8051724797 Gaussian 16 18-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) 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 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/octanol/CONF #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point propiconazole_RS CONF11 octanol 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 37 38 39 35 35 16 16 14 14 14 12 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 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 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 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 0 1 1 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 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 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 1159 A 1027 A 1027 1497 1159 89 89 2165.2710012638 39 39 39 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 -0.0471133759 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.385057 0.000000 4.590401 6.695059 0.000000 3.068186 6.805210 2.247052 0.000000 4.304563 6.623245 2.922763 3.676256 0.000000 4.216334 5.973452 4.000792 4.519292 1.360868 0.000000 6.251041 7.143659 4.262420 5.672068 2.189405 2.257841 0.000000 3.205547 6.099435 1.415676 1.412190 2.476157 3.328194 4.339978 0.000000 5.080482 7.148432 1.454920 2.351216 4.345111 5.383475 5.686686 2.328276 0.000000 4.108187 7.005346 2.348072 1.438287 4.694789 5.592429 6.440232 2.268657 1.542423 0.000000 6.341654 8.635059 2.424829 3.353245 5.124248 6.338391 6.293013 3.491792 1.519715 2.578200 0.000000 3.463588 6.836170 2.388038 2.378179 1.452123 2.453829 3.603866 1.536651 3.579553 3.575534 4.375699 0.000000 2.777002 4.561256 2.429521 2.455174 2.966082 3.229035 4.509345 1.539485 3.158533 3.015728 4.583200 2.562979 0.000000 7.421419 9.095855 2.969675 4.579959 5.375774 6.597288 6.014507 4.317675 2.551998 3.945119 1.530764 5.009431 5.296750 0.000000 1.765517 4.012255 3.749718 3.053338 3.747942 3.612129 5.363980 2.594943 4.330015 3.768474 5.768887 3.283446 1.400519 6.624970 0.000000 4.045742 4.015070 2.732102 3.592283 3.456844 3.611933 4.342930 2.531148 3.416414 3.755235 4.815059 3.524084 1.397806 5.197944 2.388046 0.000000 8.716557 10.625130 4.373906 5.756792 6.553500 7.838414 7.087916 5.652582 3.910935 5.122716 2.545053 6.164993 6.757179 1.529754 8.061082 6.720114 0.000000 2.683778 2.719971 4.860035 4.386598 4.736934 4.294277 5.990075 3.875386 5.382193 4.902350 6.877971 4.549532 2.441839 7.635240 1.392335 2.775769 9.123115 0.000000 4.544590 2.729564 4.115006 4.784075 4.503813 4.290541 5.077990 3.832705 4.670054 4.894758 6.089603 4.726932 2.442261 6.418143 2.781408 1.390273 7.945574 2.422422 0.000000 5.593498 7.271492 3.156166 4.547457 1.345886 2.211448 1.324908 3.296597 4.588186 5.320200 5.113311 2.523854 3.840777 4.973308 4.841848 3.927845 6.045424 5.727080 4.963417 0.000000 3.985482 1.761898 4.983860 5.082726 5.036920 4.580304 5.847525 4.337612 5.501801 5.358148 6.994484 5.126898 2.799385 7.525762 2.392219 2.387281 9.051997 1.388887 1.388101 5.760079 0.000000 5.479434 6.332321 4.611757 5.586511 2.094805 1.320650 1.362341 4.279569 6.039534 6.515029 6.887831 3.490269 4.134361 6.860421 4.665126 4.113461 8.051793 5.147965 4.642169 2.102884 5.123078 0.000000 5.509979 6.699428 2.075503 3.160477 4.894818 5.790023 5.985889 2.963266 1.094462 2.184396 2.161972 4.335267 3.310455 2.793397 4.479459 3.167518 4.215336 5.300577 4.236553 5.047598 5.179438 6.330780 0.000000 4.734203 8.003766 3.185224 2.050546 5.491605 6.464081 7.290968 3.167185 2.213323 1.089450 2.647579 4.255737 4.057379 4.163982 4.692977 4.844478 5.079089 5.845250 5.971866 6.096717 6.384383 7.418102 2.910427 0.000000 3.946130 6.324152 2.997527 2.083669 5.222789 5.922943 6.916065 2.760184 2.197443 1.094183 3.411533 4.201241 2.934243 4.677153 3.454001 3.559582 5.923583 4.373627 4.462827 5.918909 4.791128 6.855358 2.342884 1.785901 0.000000 6.223009 9.153221 2.666718 3.175867 4.948893 6.233432 6.283906 3.485125 2.137229 2.759835 1.096902 4.058130 4.822293 2.170474 5.923017 5.300341 2.788099 7.157196 6.644180 5.012319 7.446852 6.863361 3.054783 2.613111 3.779787 0.000000 6.860939 9.102950 3.358115 3.891888 6.144398 7.321238 7.361296 4.290572 2.125972 2.812410 1.096891 5.302244 5.262423 2.162251 6.346610 5.487172 2.782688 7.401813 6.670805 6.193914 7.523601 7.916784 2.489764 2.577812 3.477919 1.764378 0.000000 2.788850 6.817206 3.332033 2.631370 2.066420 2.558007 4.223613 2.170707 4.369588 4.017541 5.234271 1.086906 2.858369 6.012217 3.094426 4.027909 7.142517 4.347770 5.062584 3.332238 5.172905 3.795709 5.121246 4.623284 4.524043 4.846422 6.074642 0.000000 4.278592 7.879859 2.549922 2.599482 2.082129 3.280371 3.979251 2.137005 3.598130 3.689865 4.015589 1.089318 3.479097 4.626093 4.274566 4.375143 5.579656 5.584884 5.661553 2.741023 6.152016 4.146576 4.516138 4.146992 4.530326 3.470492 4.961876 1.776889 0.000000 7.733250 8.760107 3.322404 5.049248 5.839475 6.945480 6.308122 4.698747 2.774707 4.239212 2.154975 5.583673 5.399235 1.096979 6.735379 5.048108 2.161911 7.590591 6.121094 5.408730 7.305763 7.130337 2.566820 4.571501 4.750301 3.068806 2.502371 6.589066 5.377826 0.000000 7.180815 8.809349 2.622111 4.528624 4.567617 5.789482 5.005612 3.981649 2.783985 4.210356 2.155915 4.426287 4.972930 1.094875 6.341328 4.840982 2.159833 7.353862 6.087570 4.000464 7.224903 5.937874 3.113354 4.599398 4.979645 2.518164 3.062922 5.485718 4.051711 1.755944 0.000000 4.910548 4.867043 2.312710 3.824565 3.463484 3.881226 4.041966 2.688058 3.022615 3.800597 4.242009 3.653159 2.136677 4.362319 3.367887 1.081571 5.876206 3.857315 2.137746 3.575601 3.367279 4.158455 2.684201 4.850210 3.791406 4.825229 4.971998 4.396523 4.312896 4.143393 3.959155 0.000000 9.147975 11.051199 4.989188 6.131316 7.407260 8.682699 8.069430 6.218593 4.227361 5.292750 2.810705 6.888121 7.277608 2.179588 8.529424 7.255962 1.095381 9.569786 8.438522 7.003681 9.509602 8.972330 4.434958 5.091370 6.012113 3.145996 2.601203 7.816144 6.325461 2.525587 3.077696 6.457704 0.000000 8.680596 11.088121 4.548036 5.705474 6.443343 7.780454 7.089069 5.690475 4.231990 5.267924 2.810755 5.979945 6.962864 2.178502 8.217411 7.110269 1.095331 9.379474 8.411819 5.974179 9.444839 8.048707 4.772823 5.115381 6.194425 2.607241 3.147329 6.903071 5.235020 3.079145 2.522959 6.338251 1.768121 0.000000 9.513243 11.065380 5.022814 6.641182 6.983890 8.228984 7.189624 6.366528 4.725147 6.053215 3.498934 6.799602 7.389433 2.180804 8.742781 7.195588 1.094290 9.741583 8.359780 6.283916 9.551837 8.271870 4.899619 6.103246 6.811632 3.794266 3.786586 7.825075 6.239142 2.505874 2.503311 6.258675 1.768468 1.768054 0.000000 2.790644 2.861319 5.837494 5.086485 5.537347 4.967638 6.829685 4.746739 6.315100 5.663603 7.802286 5.297681 3.419006 8.640208 2.153373 3.857347 10.110968 1.081588 3.403011 6.610848 2.153810 5.862284 6.270322 6.519926 5.082069 8.024923 8.281388 4.907592 6.326338 8.620691 8.377349 4.938884 10.532098 10.330098 10.764102 0.000000 5.626584 2.878944 4.712608 5.686903 5.180051 4.961287 5.359230 4.684702 5.213244 5.652149 6.537042 5.566040 3.419719 6.655656 3.863670 2.153679 8.158434 3.404124 1.082286 5.404417 2.154215 5.056815 4.616486 6.720643 5.218349 7.199440 7.094156 6.001382 6.445626 6.209622 6.322255 2.469749 8.647010 8.726614 8.454222 4.298874 0.000000 6.161558 8.001657 2.936088 4.566297 2.131799 3.237498 2.154828 3.457933 4.240062 5.161440 4.465127 2.849370 4.290658 4.151793 5.443218 4.355464 5.088034 6.424950 5.516938 1.078384 6.436605 3.160854 4.758507 5.827682 5.887110 4.330998 5.560762 3.810133 2.698700 4.685560 3.126550 3.796135 6.087812 4.978529 5.286813 7.355909 5.904101 0.000000 6.030083 6.262489 5.601099 6.514556 3.135950 2.101090 2.155455 5.216787 7.002127 7.443596 7.909573 4.477524 4.854040 7.851860 5.194165 4.719116 9.057582 5.429687 4.965884 3.144888 5.310532 1.079444 7.212578 8.379013 7.693426 7.923762 8.923827 4.647815 5.182757 8.053114 6.926666 4.853092 9.979807 9.086859 9.230751 6.034951 5.277943 4.174546 0.000000 C15H17Cl2N3O2 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 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3094253 0.1610144 0.1467975 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= 1027 RedAO= T EigKep= 1.00D-06 NBF= 1027 NBsUse= 1024 1.00D-06 EigRej= 5.59D-07 NBFU= 1024 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= 1135 1126 1135 1135 1135 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.27623560194 -1817.34215001654 -0.065914414603 -1817.34206093874 0.000089077802 -1817.34260825698 -0.000547318243 -1817.34264598786 -0.000037730878 -1817.34265049539 -0.000004507526 -1817.34265113189 -0.000000636509 -1817.34265117322 -0.000000041324 -1817.34265117894 -0.000000005721 -1817.34265117963 -0.000000000688 -1817.34265117935 0.000000000280 -1817.34265117947 -0.000000000125 -1817.34265118 12 1.811026906363e+03 -8.606818181374e+03 2.813230041189e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244007872 LenY= 4242663432 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. PT41774.500S Sat Sep 18 13:38:19 2021 GINC-DEPAZ21 PAULAPLA 18-Sep-2021 0 Single Point propiconazole_RS CONF11 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.3426512 RMSD=6.469e-09 Dipole=-0.8390585,-1.7502249,1.6356121 Quadrupole=-0.4816009,4.4526122,-3.9710113,1.5544921,-6.7565513,-1.515967 PG=C01 [X(C15H17Cl2N3O2)] 0 1.6724194492 2.102991058 1.8097001238 0 4.6871693482 -0.4666864083 -1.8381595174 0 -1.5489303405 -0.9174030331 0.555944223 0 -0.6713491829 0.1860763149 2.3056383069 0 -1.5580996721 1.5666837747 -0.9841118813 0 -0.6338350951 2.2452119889 -1.7171164786 0 -2.1383641928 1.2437517781 -3.0703769727 0 -0.7268594004 0.1842733305 0.8945404172 0 -1.4112849141 -1.9287589919 1.5927692826 0 -0.6084840421 -1.1987581287 2.6889803351 0 -2.7924582854 -2.3955057272 2.0217711952 0 -1.453636192 1.4668351966 0.4608028127 0 0.6638059837 0.0381649001 0.2505560798 0 -3.5993222596 -3.0392752935 0.8913865363 0 1.7660346329 0.8348972319 0.5848643002 0 0.8444621054 -0.9087894403 -0.7616213427 0 -4.9796956641 -3.5111131607 1.3519136642 0 2.999942032 0.6855325856 -0.042638466 0 2.0615816563 -1.0789651704 -1.411636406 0 -2.4403255646 0.9729558214 -1.8090801716 0 3.1296222151 -0.2753309522 -1.037088862 0 -1.0264570299 2.0229013874 -2.9583027707 0 -0.834767155 -2.7631127688 1.1812748758 0 -1.0516172545 -1.2871636733 3.6803016113 0 0.4334186397 -1.5315985516 2.7188641284 0 -3.3357598019 -1.5373139231 2.4359273218 0 -2.6599093704 -3.1169057761 2.8373583745 0 -0.924579493 2.3447516618 0.8223641054 0 -2.4539717352 1.4427899853 0.8913415016 0 -3.0347666641 -3.8882343611 0.4865302544 0 -3.7101745563 -2.3211926429 0.0723498864 0 0.0026558728 -1.5245433542 -1.0479854584 0 -4.8971314779 -4.253793944 2.1528301829 0 -5.5745438945 -2.6749470589 1.7349702815 0 -5.5389887756 -3.9682093846 0.5298886503 0 3.8369994214 1.3110541621 0.2364483151 0 2.1707945942 -1.8194682031 -2.1933472012 0 -3.2609678134 0.3720834384 -1.4507357793 0 -0.5008946085 2.4373826392 -3.8051724797