Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization propiconazole_RR CONF214 octanol EM64L-G16RevC.01 14-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-2639533/Gau-80746.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2639533/" chk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/octanol/CONF214 #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_RR CONF214 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 1.7307 1.7278 1.3947 1.4259 1.3968 1.416 1.3349 1.4383 1.3365 1.3078 1.3107 1.3486 1.5353 1.5262 1.5215 1.5183 1.0989 1.097 1.0886 1.526 1.093 1.0951 1.0904 1.0879 1.3942 1.3914 1.522 1.0942 1.0926 1.387 1.3847 1.0808 1.0919 1.0911 1.0908 1.3837 1.0812 1.3831 1.081 1.0784 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 39 110.4089 108.0962 121.5585 109.8272 128.4294 102.6479 102.5409 106.8944 111.6256 110.3205 106.9963 111.1437 109.7897 101.8065 109.1098 109.2611 116.4689 110.4096 109.3977 102.8835 111.2053 107.9958 111.7853 114.0052 108.8121 114.4295 107.6729 109.5087 108.0841 110.2811 106.5241 111.1532 109.1407 108.0495 109.3937 111.3316 107.6816 123.3091 119.4369 117.2329 115.5648 109.239 107.641 109.4654 108.6882 105.7826 121.8176 116.404 121.7702 122.195 119.4986 118.3062 111.6748 110.6153 112.5872 107.308 107.835 106.5385 119.0378 120.2515 120.7107 118.8139 120.1613 121.0247 110.0754 123.1529 126.7686 119.1789 119.8839 120.9362 114.9046 121.7888 123.3063 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -0.7081 115.9735 -121.67 18.7716 142.4357 -97.9998 -19.6684 -139.3769 100.7687 30.6259 -89.1829 151.4958 -176.0872 -0.6354 91.9176 -147.34 -30.5164 -82.6181 38.1243 154.9479 0.5848 179.9877 175.6366 -4.9605 0.5013 -179.3088 -0.2539 -179.6299 -0.1671 179.6398 -54.7372 -175.3305 65.7778 61.8826 -58.7107 -177.6024 -177.3977 62.0089 -56.8827 -47.3618 134.357 -165.7525 15.9663 76.0679 -102.2134 -29.3898 90.017 -146.0561 -147.9247 -28.518 95.4089 86.5453 -154.0479 -30.121 165.3092 45.1401 -70.3002 -80.2089 159.622 44.1817 45.8293 -74.3397 170.22 65.5506 -58.381 -172.7917 -174.5096 61.5588 -52.8519 -58.4284 177.64 63.2293 -0.6769 -179.5986 177.6397 -1.2821 179.573 -0.5269 1.1885 -178.9115 54.3331 173.776 -67.1531 178.1462 -62.4109 56.66 -66.7611 52.6818 171.7527 -178.4971 1.4482 0.4799 -179.5748 -0.2892 179.7344 179.8096 -0.1667 -179.8877 0.4778 0.1673 -179.4673 179.7964 -0.5716 -0.2275 179.4045 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2162.2258998375 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= 2.35D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.03D-07 NBFU= 599 Berny optimization. local minimum Step number 15 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00180 0.00280 0.00351 0.00467 0.00588 0.00621 0.00889 0.01128 0.01558 0.01852 0.02197 0.02252 0.02262 0.02280 0.02301 0.02303 0.02309 0.02631 0.02652 0.03362 0.03374 0.03665 0.04220 0.04436 0.04571 0.04856 0.04962 0.05157 0.05237 0.05427 0.05556 0.05628 0.05799 0.05897 0.06929 0.08363 0.08746 0.08799 0.09065 0.09564 0.10366 0.11103 0.11315 0.12488 0.12558 0.13129 0.15007 0.15695 0.15871 0.15981 0.15993 0.15999 0.16000 0.16009 0.16043 0.16171 0.19669 0.20454 0.21869 0.22421 0.22519 0.22713 0.23629 0.24251 0.24599 0.24907 0.25004 0.26273 0.27072 0.28782 0.28994 0.29428 0.30139 0.30218 0.32085 0.32686 0.33655 0.33796 0.34005 0.34263 0.34373 0.34473 0.34520 0.34622 0.34709 0.34757 0.34806 0.34942 0.35852 0.35858 0.35901 0.36137 0.36204 0.36701 0.37817 0.38728 0.40150 0.40414 0.41434 0.43519 0.45336 0.45844 0.47922 0.48388 0.48968 0.50275 0.52573 0.53520 0.56300 0.60794 0.63247 -3.25100403e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 3.33573 3.32922 2.67959 2.74332 2.68231 2.71762 2.57121 2.74315 2.54437 2.49608 2.50389 2.57538 2.91732 2.90057 2.87834 2.87474 2.07178 2.07036 2.05625 2.90171 2.06856 2.07164 2.06033 2.05349 2.64855 2.64173 2.89473 2.07238 2.06947 2.63207 2.62794 2.04433 2.06966 2.06811 2.06576 2.62430 2.04392 2.62348 2.04531 2.03730 2.03980 1.91114 1.88206 2.12200 1.91144 2.24559 1.79377 1.79648 1.85979 1.95483 1.91577 1.85735 1.94324 1.93131 1.76712 1.88329 1.89307 2.05871 1.92227 1.92686 1.79065 1.92583 1.87365 1.94804 1.99339 1.92595 2.00789 1.85974 1.89898 1.89800 1.92694 1.86610 1.94334 1.90133 1.88319 1.89241 1.93783 1.90522 2.16295 2.07473 2.04544 2.01039 1.90633 1.87654 1.91497 1.89628 1.85246 2.13346 2.02277 2.12696 2.13395 2.06881 2.08041 1.93834 1.93119 1.96017 1.87873 1.88256 1.86940 2.07220 2.10123 2.10975 2.06883 2.10515 2.10920 1.92299 2.14249 2.21771 2.07559 2.08869 2.11890 2.00007 2.12726 2.15583 -0.10600 1.91837 -2.21226 0.43415 2.60726 -1.58833 -0.29848 -2.38721 1.79006 0.55928 -1.51833 2.66539 -3.05874 -0.00710 1.62631 -2.57067 -0.50436 -1.40663 0.67958 2.74588 0.00812 -3.13451 3.05154 -0.09108 0.00398 -3.13089 -0.00526 3.13742 0.00067 3.13542 -0.92758 -3.01908 1.17117 1.09827 -0.99323 -3.08617 -3.07136 1.12033 -0.97261 -0.91058 2.24396 -2.96557 0.18897 1.25574 -1.87291 -0.59100 1.47099 -2.61247 -2.64026 -0.57828 1.62145 1.40981 -2.81139 -0.61166 2.95707 0.85228 -1.15412 -1.33993 2.83846 0.83207 0.89100 -1.21380 3.06300 1.23743 -0.92642 -2.92929 -2.96205 1.15729 -0.84558 -0.91982 -3.08366 1.19665 -0.00312 3.14107 3.12573 -0.01327 -3.14102 -0.00467 0.01264 -3.13419 0.94157 3.02696 -1.16823 3.10086 -1.09693 0.99106 -1.16416 0.92124 3.00923 -3.13386 0.00857 0.00530 -3.13546 -0.00401 3.13653 -3.14033 0.00021 -3.14032 0.00396 0.00043 -3.13847 3.13970 -0.00460 -0.00084 3.13805 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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-0.00029 -0.00030 -0.00004 -0.00004 -0.00002 -0.00002 0.00002 0.00001 -0.00000 -0.00001 -0.00003 -0.00002 -0.00002 -0.00004 -0.00004 -0.00003 -0.00003 -0.00002 -0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00003 0.00003 0.00001 -0.00000 0.00001 -0.00000 -0.00003 -0.00002 -0.00003 -0.00002 3.33574 3.32922 2.67956 2.74334 2.68232 2.71761 2.57124 2.74314 2.54437 2.49607 2.50390 2.57538 2.91733 2.90056 2.87835 2.87475 2.07178 2.07037 2.05625 2.90171 2.06856 2.07164 2.06033 2.05349 2.64854 2.64173 2.89473 2.07238 2.06947 2.63207 2.62794 2.04433 2.06967 2.06811 2.06576 2.62430 2.04392 2.62348 2.04531 2.03730 2.03980 1.91113 1.88206 2.12199 1.91143 2.24560 1.79377 1.79649 1.85980 1.95484 1.91576 1.85738 1.94320 1.93131 1.76711 1.88329 1.89306 2.05874 1.92227 1.92686 1.79066 1.92583 1.87363 1.94804 1.99341 1.92594 2.00789 1.85974 1.89898 1.89801 1.92693 1.86610 1.94335 1.90137 1.88316 1.89242 1.93783 1.90520 2.16295 2.07471 2.04545 2.01037 1.90633 1.87654 1.91497 1.89630 1.85246 2.13345 2.02278 2.12696 2.13395 2.06882 2.08041 1.93835 1.93121 1.96015 1.87872 1.88256 1.86940 2.07220 2.10123 2.10976 2.06883 2.10514 2.10921 1.92299 2.14249 2.21770 2.07559 2.08870 2.11890 2.00007 2.12727 2.15583 -0.10615 1.91827 -2.21235 0.43425 2.60737 -1.58823 -0.29835 -2.38712 1.79016 0.55921 -1.51840 2.66534 -3.05869 -0.00709 1.62645 -2.57049 -0.50421 -1.40645 0.67980 2.74609 0.00813 -3.13451 3.05151 -0.09113 0.00394 -3.13089 -0.00529 3.13741 0.00072 3.13542 -0.92736 -3.01891 1.17134 1.09853 -0.99302 -3.08595 -3.07113 1.12050 -0.97243 -0.91057 2.24395 -2.96555 0.18897 1.25575 -1.87292 -0.59101 1.47098 -2.61247 -2.64027 -0.57828 1.62146 1.40978 -2.81141 -0.61168 2.95698 0.85217 -1.15422 -1.34004 2.83834 0.83195 0.89092 -1.21388 3.06291 1.23711 -0.92672 -2.92959 -2.96237 1.15699 -0.84589 -0.92013 -3.08396 1.19635 -0.00316 3.14103 3.12571 -0.01329 -3.14101 -0.00467 0.01264 -3.13420 0.94154 3.02694 -1.16825 3.10081 -1.09697 0.99103 -1.16418 0.92122 3.00921 -3.13383 0.00860 0.00532 -3.13544 -0.00399 3.13655 -3.14030 0.00024 -3.14031 0.00396 0.00044 -3.13848 3.13967 -0.00462 -0.00087 3.13803 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.001612 0.000292 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.923999e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 1.7652 1.7617 1.418 1.4517 1.4194 1.4381 1.3606 1.4516 1.3464 1.3209 1.325 1.3628 1.5438 1.5349 1.5232 1.5212 1.0963 1.0956 1.0881 1.5355 1.0946 1.0963 1.0903 1.0867 1.4016 1.3979 1.5318 1.0967 1.0951 1.3928 1.3906 1.0818 1.0952 1.0944 1.0932 1.3887 1.0816 1.3883 1.0823 1.0781 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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 39 109.5 107.8339 121.5815 109.5172 128.6627 102.7752 102.9305 106.5578 112.0033 109.7656 106.4182 111.3392 110.6561 101.2488 107.9049 108.4647 117.9553 110.1378 110.4011 102.5969 110.3417 107.3524 111.6142 114.2127 110.3486 115.0438 106.5555 108.8037 108.7472 110.4054 106.9195 111.3453 108.9385 107.899 108.4271 111.0293 109.1609 123.928 118.8731 117.1951 115.1871 109.2247 107.5179 109.7199 108.6488 106.1381 122.2381 115.8959 121.8658 122.2665 118.5343 119.1985 111.059 110.6491 112.3093 107.6433 107.863 107.1085 118.7283 120.3919 120.8798 118.5354 120.616 120.8485 110.1793 122.7555 127.0652 118.9224 119.6732 121.4042 114.5958 121.8828 123.5201 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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0.3034 -179.6486 -0.23 179.7098 -179.9278 0.012 -179.9272 0.2269 0.0246 -179.8213 179.8918 -0.2635 -0.0479 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0469211772 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 5.328909 0.000000 2.928330 6.684892 0.000000 4.513715 6.651337 2.242462 0.000000 4.443593 8.139496 2.840481 2.821163 0.000000 4.491829 8.895053 3.110737 3.839781 1.334851 0.000000 6.461920 10.194900 4.410847 4.114318 2.169495 2.239332 0.000000 3.150868 6.046130 1.394745 1.396787 2.453426 3.270142 4.299021 0.000000 4.287031 7.616283 1.425937 2.297972 3.385775 3.629959 4.313804 2.316394 0.000000 4.979799 7.233605 2.288235 1.415989 3.675197 4.378850 4.564326 2.276999 1.521485 0.000000 4.663010 7.913891 2.399157 3.640284 4.798168 4.810569 5.635967 3.541868 1.518268 2.584427 0.000000 3.458236 6.723421 2.424996 2.358321 1.438279 2.420764 3.568661 1.535251 3.396221 3.491408 4.737782 0.000000 2.735574 4.520557 2.398579 2.412123 3.784232 4.579733 5.761326 1.526234 3.421863 3.201919 4.263239 2.504600 0.000000 6.162859 9.282505 3.769887 4.618277 5.735921 5.665681 6.063639 4.829373 2.559361 3.337188 1.526028 5.939417 5.673273 0.000000 1.730714 3.976270 2.951454 3.716584 4.541929 5.059727 6.632232 2.571022 4.187769 4.337321 4.723536 3.246413 1.394177 6.232447 0.000000 3.999066 3.978260 3.557404 2.737753 4.682104 5.679611 6.507484 2.520469 4.260685 3.550213 5.078142 3.427526 1.391407 6.355072 2.378054 0.000000 7.126012 9.540622 4.536848 4.668264 6.274389 6.459879 6.430232 5.273918 3.182012 3.261502 2.578740 6.458939 6.072570 1.522020 6.861494 6.450456 0.000000 2.655993 2.689018 4.281187 4.828445 5.852698 6.411909 7.962053 3.847419 5.424272 5.424688 5.797830 4.491747 2.429799 7.285023 1.387037 2.761931 7.834823 0.000000 4.496792 2.698010 4.724956 4.113434 5.962406 6.916383 7.855706 3.813773 5.481812 4.811234 6.094577 4.625353 2.430309 7.392136 2.768100 1.384680 7.473716 2.407313 0.000000 5.716381 9.014331 3.731550 3.054383 1.336497 2.185928 1.310687 3.275715 3.834217 3.811784 5.304120 2.498885 4.659305 5.967900 5.629886 5.298618 6.251839 6.904827 6.632845 0.000000 3.951611 1.727752 5.000376 4.971540 6.447170 7.216497 8.488366 4.318405 5.959054 5.605458 6.392232 5.048510 2.792841 7.794980 2.387804 2.382497 8.095687 1.383690 1.383078 7.324348 0.000000 5.765536 10.063167 4.031342 4.433098 2.063192 1.307835 1.348599 4.218873 4.144967 4.810644 5.309652 3.447716 5.648482 5.850926 6.270594 6.633236 6.527335 7.634145 7.936990 2.074666 8.362505 0.000000 4.885363 8.586882 2.067531 2.779395 3.066094 3.089290 3.503897 2.887409 1.098902 2.165324 2.149644 3.539433 4.230331 2.705524 5.000955 5.108847 3.372023 6.310425 6.397126 3.317853 6.898479 3.317384 0.000000 5.139877 6.698628 2.813651 2.081363 4.636234 5.349733 5.656443 2.795952 2.181083 1.096975 2.690642 4.210279 3.216885 3.447582 4.278096 3.304365 3.191547 5.157733 4.374969 4.853080 5.182396 5.871456 3.054422 0.000000 6.008739 8.169480 3.214026 2.035307 4.017228 4.727803 4.391397 3.167011 2.201710 1.088583 3.172703 4.128337 4.191222 3.464121 5.388664 4.392525 3.030479 6.468694 5.655338 3.785743 6.566115 4.874450 2.406012 1.777219 0.000000 4.248152 8.071871 2.507688 4.284144 4.917645 4.674101 5.843053 3.851310 2.123070 3.462792 1.093024 4.872160 4.521277 2.135179 4.693526 5.538746 3.487969 5.778652 6.492898 5.609771 6.580329 5.265494 2.546114 3.643858 4.120060 0.000000 4.598355 7.172790 2.733038 3.769411 5.391984 5.567909 6.455757 3.668548 2.148228 2.732870 1.095105 5.058213 4.006319 2.164845 4.397717 4.650144 2.833634 5.278944 5.495107 5.952274 5.756887 6.191915 3.050646 2.397010 3.458390 1.753522 0.000000 4.166068 6.574174 3.348363 2.594393 2.070247 3.248027 3.939760 2.158138 4.206685 3.945849 5.593487 1.090351 2.749791 6.759409 3.618141 3.269557 7.101022 4.662582 4.393476 2.712726 4.973499 4.101652 4.382336 4.588050 4.477112 5.840038 5.815818 0.000000 2.809276 6.571879 2.758237 3.314842 2.054672 2.541070 4.190457 2.180717 3.981559 4.337365 5.140718 1.087865 2.736853 6.443121 2.988366 3.838414 7.147038 4.190424 4.840345 3.304472 4.971627 3.762991 4.147544 4.969838 5.074703 5.056183 5.439804 1.758650 0.000000 6.468893 10.037139 3.997787 4.904240 5.516434 5.266480 5.526667 5.095523 2.793459 3.745528 2.150920 5.973657 6.150012 1.094201 6.723225 6.939142 2.150294 7.884796 8.072143 5.658273 8.480749 5.258369 2.493187 4.130306 3.724682 2.465543 3.062447 6.838311 6.465427 0.000000 6.550231 9.622980 4.503018 5.569004 6.665999 6.496692 7.054056 5.652813 3.467932 4.299230 2.129131 6.802684 6.340701 1.092626 6.725285 7.040899 2.139179 7.678420 7.960559 6.989291 8.235358 6.729803 3.683741 4.245836 4.501191 2.383582 2.485729 7.662288 7.203195 1.743978 0.000000 4.873102 4.820370 3.839121 2.356886 4.626172 5.757354 6.202914 2.701802 4.251647 3.210332 5.204226 3.564470 2.141331 6.310878 3.363844 1.080850 6.184739 3.842629 2.122482 4.971641 3.354632 6.542187 5.009775 3.007290 3.843194 5.830564 4.848321 3.253176 4.228966 6.863264 7.094075 0.000000 7.112888 8.941523 4.725747 4.728575 6.720045 7.036897 7.127438 5.345191 3.515928 3.331686 2.823453 6.682481 5.888047 2.176305 6.653816 6.097121 1.091875 7.474094 6.978078 6.774308 7.606249 7.249308 3.992560 2.897035 3.254248 3.789533 2.640003 7.252404 7.363099 3.070849 2.539580 5.848779 0.000000 8.137506 10.574205 5.559918 5.693278 7.166528 7.270174 7.084819 6.332140 4.186607 4.299868 3.508664 7.461651 7.162762 2.162489 7.936107 7.526469 1.091067 8.901555 8.534436 7.049037 9.160017 7.201496 4.218568 4.247028 3.930675 4.283610 3.796852 8.108487 8.152415 2.507566 2.433791 7.226533 1.758257 0.000000 7.170665 9.545716 4.381012 4.083560 5.694117 6.009030 5.684594 4.904755 2.981308 2.746583 2.930926 5.974555 5.844052 2.186735 6.805089 6.148003 1.090823 7.841793 7.272127 5.488430 8.033774 5.971242 3.020724 2.898262 2.206091 3.912170 3.297859 6.519955 6.777401 2.500489 3.065616 5.735144 1.763990 1.748687 0.000000 2.770928 2.837875 4.966940 5.799651 6.570535 6.975434 8.700892 4.715372 6.161026 6.336317 6.388458 5.251744 3.405483 7.884798 2.145634 3.843066 8.559822 1.081152 3.388594 7.709517 2.147439 8.242425 7.021596 6.073978 7.403013 6.211402 5.870237 5.493078 4.771484 8.472045 8.171288 4.923767 8.205909 9.603406 8.654955 0.000000 5.577668 2.858830 5.634867 4.713001 6.739682 7.782482 8.522319 4.662926 6.247592 5.378407 6.859955 5.450576 3.403761 8.057428 3.849072 2.142461 7.961055 3.390650 1.081030 7.267239 2.150059 8.732585 7.156077 4.855504 6.098817 7.358822 6.211334 5.078863 5.760349 8.777264 8.636209 2.440411 7.384752 8.987348 7.715077 4.287264 0.000000 6.212208 8.867872 4.194536 2.896545 2.127354 3.212356 2.138469 3.459580 4.216431 3.784947 5.720815 2.830436 4.696168 6.355943 5.828959 5.052568 6.403213 7.004785 6.363844 1.078418 7.221105 3.132388 3.858991 4.743978 3.629830 6.185365 6.242532 2.670202 3.782029 6.159280 7.415875 4.538252 6.824364 7.207845 5.539658 7.897886 6.859554 0.000000 6.373784 10.951828 4.763519 5.410041 3.103189 2.088522 2.140453 5.150436 4.796161 5.633819 5.762900 4.434148 6.564250 6.149637 7.077407 7.616151 6.934144 8.446031 8.906397 3.116421 9.260353 1.079138 3.874145 6.681113 5.660182 5.589167 6.728754 5.137659 4.614502 5.410750 6.939092 7.564528 7.748718 7.498494 6.455936 8.978243 9.733919 4.145281 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3535832 0.1492456 0.1291753 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 5.385274 0.000000 3.049567 6.733730 0.000000 4.603510 6.704935 2.274332 0.000000 4.446325 8.232599 2.863902 2.850179 0.000000 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6.588349 2.526347 4.282058 3.555569 5.167288 3.496421 1.397945 6.422659 2.389452 0.000000 7.366886 9.671597 4.591324 4.754911 6.310579 6.521602 6.382543 5.363361 3.253839 3.323518 2.589662 6.528012 6.181544 1.531826 7.031518 6.486933 0.000000 2.683920 2.720065 4.329093 4.872270 5.890145 6.457248 8.015149 3.872456 5.553083 5.517510 6.036115 4.519341 2.442439 7.523445 1.392831 2.776468 7.999996 0.000000 4.544876 2.729964 4.720969 4.122115 6.040978 7.002483 7.945710 3.827999 5.526726 4.831032 6.224288 4.699009 2.442097 7.499965 2.781834 1.390646 7.519122 2.421791 0.000000 5.732723 9.119896 3.729799 3.063251 1.346424 2.210938 1.325001 3.290580 3.704201 3.764874 5.138047 2.522319 4.700363 5.773908 5.659226 5.376819 6.223454 6.952562 6.720522 0.000000 3.985977 1.761749 5.017196 4.994470 6.503951 7.280546 8.559078 4.334267 6.046935 5.661551 6.585108 5.097865 2.800394 7.978167 2.393312 2.388670 8.200780 1.388721 1.388285 7.391393 0.000000 5.782143 10.170013 4.063652 4.499164 2.095426 1.320867 1.362831 4.267731 4.063393 4.822112 5.128658 3.490825 5.704514 5.665187 6.311917 6.718200 6.535087 7.688241 8.028481 2.102637 8.433803 0.000000 4.996464 8.652667 2.077875 2.732945 2.882497 2.971539 3.265809 2.842528 1.096339 2.161429 2.163081 3.415719 4.228093 2.777393 5.053303 5.074186 3.554010 6.370038 6.386285 3.065304 6.923745 3.154767 0.000000 5.261311 6.769181 2.767556 2.088982 4.623859 5.362989 5.620983 2.795430 2.179382 1.095590 2.742201 4.210819 3.247329 3.495663 4.352008 3.281465 3.243284 5.233140 4.371294 4.814071 5.220959 5.865244 3.064258 0.000000 6.151634 8.238109 3.244357 2.045862 4.021548 4.784564 4.365089 3.198004 2.205327 1.088119 3.181452 4.139154 4.236734 3.455141 5.472787 4.385295 3.115689 6.548211 5.657752 3.736425 6.605900 4.907984 2.424777 1.792596 0.000000 4.541851 8.361804 2.509365 4.314993 4.768231 4.492052 5.550778 3.894900 2.112203 3.477629 1.094632 4.838879 4.667590 2.153243 4.942170 5.647312 3.503027 6.060241 6.655433 5.387640 6.814984 4.991630 2.512161 3.690663 4.114644 0.000000 4.828888 7.429937 2.685410 3.839634 5.325646 5.477785 6.290204 3.724605 2.142679 2.776298 1.096264 5.072619 4.152115 2.175647 4.616483 4.762391 2.802534 5.525719 5.650354 5.837533 5.970005 6.040272 3.058109 2.472014 3.493554 1.760251 0.000000 4.158364 6.682398 3.369356 2.574520 2.079228 3.280102 3.976240 2.153144 4.170233 3.936630 5.588039 1.090278 2.782683 6.733725 3.628119 3.365496 7.149165 4.700258 4.497559 2.736190 5.044457 4.145335 4.228721 4.581467 4.449498 5.812795 5.848645 0.000000 2.761403 6.654389 2.792072 3.330484 2.063394 2.560258 4.223068 2.183584 3.979753 4.356917 5.151300 1.086658 2.752691 6.458088 2.978485 3.902203 7.220510 4.207253 4.913327 3.328759 5.017995 3.797304 4.046974 4.967708 5.091591 5.044052 5.455299 1.774052 0.000000 6.765177 10.235962 4.043873 4.848714 5.354341 5.151304 5.166938 5.104406 2.777000 3.673461 2.160886 5.909401 6.232881 1.096656 6.920917 6.946555 2.163979 8.103175 8.124899 5.355099 8.626224 5.014256 2.525093 4.102346 3.604527 2.517843 3.073339 6.729188 6.449099 0.000000 6.839347 9.949733 4.516589 5.622873 6.527689 6.330052 6.731425 5.714014 3.478476 4.340807 2.137619 6.781749 6.502611 1.095114 6.982995 7.166257 2.149092 7.981155 8.144072 6.756017 8.497530 6.445652 3.714623 4.350739 4.521719 2.375699 2.532330 7.639927 7.197007 1.752014 0.000000 4.913164 4.867953 3.784735 2.314240 4.698409 5.836389 6.283265 2.684904 4.201824 3.145135 5.205921 3.634874 2.137613 6.282224 3.369891 1.081813 6.142862 3.858280 2.138232 5.052462 3.368592 6.624422 4.915430 2.911559 3.768722 5.848409 4.879692 3.363091 4.294830 6.758103 7.123606 0.000000 7.309785 9.080960 4.754547 4.890790 6.797302 7.104481 7.146095 5.462212 3.598643 3.474181 2.820327 6.789276 6.020283 2.179834 6.815781 6.183313 1.095219 7.631151 7.064399 6.823908 7.726229 7.279778 4.170017 3.038127 3.452915 3.767839 2.588632 7.367140 7.449861 3.080218 2.541748 5.884975 0.000000 8.394615 10.718968 5.619743 5.765675 7.185464 7.319085 7.003795 6.416862 4.251721 4.348283 3.523938 7.519396 7.273227 2.174065 8.116525 7.561569 1.094397 9.081581 8.582160 6.991655 9.275556 7.187113 4.394063 4.298111 3.991988 4.304901 3.782605 8.139452 8.219941 2.526583 2.446129 7.177647 1.767422 0.000000 7.383571 9.558509 4.448529 4.132779 5.791806 6.169666 5.756199 4.975851 3.057163 2.757395 2.934944 6.057043 5.893549 2.193810 6.912791 6.097088 1.093156 7.922009 7.211051 5.532891 8.034886 6.112031 3.250939 2.844400 2.256180 3.937656 3.235142 6.560320 6.868073 2.512441 3.075049 5.603478 1.768894 1.759710 0.000000 2.788969 2.862433 5.029759 5.849664 6.598272 7.009516 8.745223 4.743687 6.312671 6.444398 6.661094 5.268954 3.419125 8.168351 2.152698 3.858055 8.757079 1.081594 3.402897 7.748329 2.154110 8.286633 7.105583 6.166072 7.499471 6.538180 6.143719 5.516713 4.775553 8.750608 8.523237 4.939868 8.377491 9.822142 8.767710 0.000000 5.627009 2.878970 5.621676 4.717053 6.836765 7.884856 8.632749 4.680043 6.272390 5.378710 6.962604 5.541611 3.419527 8.130839 3.864162 2.153700 7.965823 3.403446 1.082333 7.376699 2.154006 8.841556 7.132305 4.830838 6.079520 7.496304 6.342646 5.208767 5.851830 8.787191 8.793421 2.469640 7.443921 8.990655 7.601916 4.298855 0.000000 6.227372 8.976082 4.172222 2.867000 2.132114 3.236826 2.154036 3.456024 4.065214 3.701333 5.552267 2.847153 4.730192 6.142546 5.853065 5.130010 6.341437 7.050561 6.453590 1.078095 7.288917 3.160215 3.590579 4.684295 3.524887 5.974291 6.135965 2.692084 3.804889 5.814770 7.185976 4.624510 6.871674 7.111838 5.519567 7.934737 6.975700 0.000000 6.391771 11.053246 4.802234 5.483167 3.136476 2.101420 2.155732 5.203391 4.729426 5.654359 5.570574 4.478411 6.619799 5.955670 7.119786 7.696304 6.944028 8.498511 8.992246 3.144623 9.327498 1.079418 3.761244 6.678174 5.709383 5.292032 6.555049 5.182047 4.650638 5.182376 6.617543 7.639947 7.761436 7.488412 6.622996 9.021761 9.835414 4.173830 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3556950 0.1449865 0.1258292 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= 615 615 615 615 615 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 2138.4379805319 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 -0.0463134622 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 2142.1407116711 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 -0.0467511643 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 2142.1973076339 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 -0.0467986141 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 2141.2855354487 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 -0.0467888282 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 2142.2949204846 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 -0.0468284683 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 2142.3390653737 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 -0.0468153848 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 2142.1993139969 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 -0.0468399704 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 2142.3212628326 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 -0.0469037417 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 2142.4651020071 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 -0.0469346622 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 2142.6990004792 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 -0.0469675674 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 2142.9939461037 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 -0.0470159001 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 2142.9802739630 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 -0.0470158004 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 2142.9585601601 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 -0.0470123278 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 2142.9461627477 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 -0.0470118573 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= 2.41D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.46D-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= 615 614 614 614 615 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1816.73476526409 -1816.94907795850 -0.214312694415 -1817.23896668037 -0.289888721868 -1817.25402078320 -0.015054102833 -1817.26543209598 -0.011411312782 -1817.26581089948 -0.000378803494 -1817.26585497382 -0.000044074345 -1817.26585802659 -0.000003052766 -1817.26585831646 -0.000000289866 -1817.26585834353 -0.000000027072 -1817.26585834622 -0.000000002691 -1817.26585834669 -0.000000000469 -1817.26585834668 0.000000000010 -1817.26585834685 -0.000000000172 -1817.26585834669 0.000000000162 -1817.26585835 15 1.812042676692e+03 -8.600917862487e+03 2.809436225611e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605233232 LenY= 6604843232 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. -6.24450584e-01 1.19020875e+00 -1.22205022e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 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 -0.000532543 0.003126451 0.015593352 0.002721929 -0.015101838 -0.001695292 -0.003955666 -0.001671808 0.014025718 0.007347150 0.005280138 -0.012716245 0.004356965 -0.008778271 -0.007779811 -0.001849078 -0.004972423 0.018199715 -0.001809368 0.014521885 -0.004108074 0.011687800 -0.007174913 0.000129347 -0.009571014 0.007014948 -0.002950094 -0.011244552 0.002086279 -0.005701272 -0.001281804 -0.001934709 0.002494818 0.007599690 -0.004766714 0.001030585 0.000010325 -0.000231382 -0.000837401 -0.002508701 0.001337479 0.002034537 0.001060607 -0.002440422 -0.005522826 -0.000085812 0.001981928 -0.004793276 -0.001362959 0.001240862 -0.003747025 0.000105170 -0.003551778 0.003572838 0.000352572 -0.000508948 -0.005032721 0.004322420 -0.003550968 -0.015580350 -0.001347820 0.007451079 0.001193573 -0.005648376 0.013326930 0.011057821 0.002002032 -0.000824097 -0.000023284 0.001303606 -0.001104525 0.001045513 0.000923437 0.000567703 0.000199978 0.001756427 0.000086550 0.001152640 0.000843919 -0.000881165 -0.000888236 -0.001354520 0.000031016 -0.001643302 -0.001686935 -0.000374357 0.000293917 0.000745336 0.001635804 0.000596141 -0.001499227 -0.000852870 0.000931698 -0.000729967 0.001895394 0.000267289 0.000098464 -0.002295202 -0.000560397 -0.002221058 0.001077270 -0.000103490 0.001495649 0.000447203 -0.000390008 0.000109304 -0.000280994 0.000417090 0.000189672 -0.001046563 -0.000801232 -0.000151720 -0.001020262 0.000220127 -0.000191352 0.000255293 0.000417641 0.018199715 0.005193259 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1817.27067230619 -1817.27067344014 -0.000001133946 -1817.27067343351 0.000000006631 -1817.27067345625 -0.000000022740 -1817.27067345663 -0.000000000382 -1817.27067345688 -0.000000000247 -1817.27067345690 -0.000000000022 -1817.27067346 7 1.811336678174e+03 -8.561886868021e+03 2.790385708706e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605233232 LenY= 6604843232 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) PT179606.800S Tue Sep 14 05:59:47 2021 -4.74373333e-01 1.30757596e+00 -1.21749792e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1817.2706735 9.421E-9 3.085E-6 10.6208099,-15.511136,4.8903261,-3.9248658,-1.089394,-1.1366155 C01 [X(C15H17Cl2N3O2)] -0.6570904 -0.5850397 -1.625745 0.000000006 0.000001473 -0.000001596 -0.000004616 0.000002753 0.000001220 0.000006139 -0.000004775 -0.000002304 -0.000000476 -0.000007688 -0.000002661 0.000004643 -0.000006281 -0.000005462 0.000004720 0.000003147 0.000009685 0.000005053 0.000002489 -0.000000922 -0.000010280 0.000009401 0.000003110 -0.000005531 -0.000001018 -0.000001767 0.000003913 0.000001278 0.000000900 -0.000000520 0.000001833 0.000000715 0.000000507 -0.000000573 -0.000002463 0.000000317 -0.000007140 0.000002227 -0.000000411 0.000002804 -0.000000518 -0.000001873 0.000000933 0.000000858 -0.000001643 0.000003682 0.000001144 0.000002901 0.000003194 0.000002320 -0.000002616 0.000001860 -0.000005077 -0.000003204 0.000001886 -0.000000360 -0.000000506 -0.000004197 -0.000006661 -0.000000483 -0.000008777 0.000001861 -0.000003779 -0.000001712 0.000004132 0.000002251 0.000000861 0.000000323 -0.000001304 -0.000000080 -0.000000632 0.000001232 -0.000000955 -0.000001058 0.000002554 0.000001940 0.000000648 -0.000001338 0.000002244 0.000000495 0.000002873 -0.000002340 0.000000597 -0.000000619 -0.000000486 0.000000471 0.000000522 0.000000983 0.000000665 0.000001003 0.000001366 0.000001059 -0.000002387 -0.000000407 -0.000001106 -0.000000035 0.000001730 -0.000000174 0.000000560 0.000001976 -0.000000435 0.000002501 0.000000808 0.000000315 -0.000002596 -0.000000778 0.000001486 -0.000001047 -0.000000558 -0.000000445 0.000001120 -0.000000859 0.000000302 0.000002453 -0.000000016 -0.000000892 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-COPERNICIO PAULAPLA Optimization propiconazole_RR CONF214 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_RR CONF214 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_RR/octanol/CONF214/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 1.7652 1.7617 1.418 1.4517 1.4194 1.4381 1.3606 1.4516 1.3464 1.3209 1.325 1.3628 1.5438 1.5349 1.5232 1.5212 1.0963 1.0956 1.0881 1.5355 1.0946 1.0963 1.0903 1.0867 1.4016 1.3979 1.5318 1.0967 1.0951 1.3928 1.3906 1.0818 1.0952 1.0944 1.0932 1.3887 1.0816 1.3883 1.0823 1.0781 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 39 109.5 107.8339 121.5815 109.5172 128.6627 102.7752 102.9305 106.5578 112.0033 109.7656 106.4182 111.3392 110.6561 101.2488 107.9049 108.4647 117.9553 110.1378 110.4011 102.5969 110.3417 107.3524 111.6142 114.2127 110.3486 115.0438 106.5555 108.8037 108.7472 110.4054 106.9195 111.3453 108.9385 107.899 108.4271 111.0293 109.1609 123.928 118.8731 117.1951 115.1871 109.2247 107.5179 109.7199 108.6488 106.1381 122.2381 115.8959 121.8658 122.2665 118.5343 119.1985 111.059 110.6491 112.3093 107.6433 107.863 107.1085 118.7283 120.3919 120.8798 118.5354 120.616 120.8485 110.1793 122.7555 127.0652 118.9224 119.6732 121.4042 114.5958 121.8828 123.5201 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -6.0736 109.9144 -126.7531 24.875 149.385 -91.0048 -17.1015 -136.7772 102.5631 32.0446 -86.9937 152.7156 -175.253 -0.407 93.1809 -147.2883 -28.8979 -80.594 38.9369 157.3272 0.4651 -179.594 174.8406 -5.2184 0.228 -179.3867 -0.3014 179.7608 0.0387 179.6462 -53.1463 -172.9806 67.1029 62.9262 -56.9081 -176.8246 -175.9757 64.1901 -55.7265 -52.1722 128.5695 -169.9147 10.8269 71.9485 -107.3099 -33.8617 84.2814 -149.6835 -151.2759 -33.1328 92.9023 80.7763 -161.0806 -35.0456 169.4279 48.8319 -66.1259 -76.7724 162.6317 47.6739 51.0505 -69.5455 175.4967 70.8995 -53.0798 -167.8358 -169.713 66.3077 -48.4483 -52.7016 -176.6809 68.563 -0.1787 179.9701 179.0912 -0.7601 -179.9675 -0.2677 0.7243 -179.5759 53.9477 173.4321 -66.9349 177.666 -62.8497 56.7834 -66.7013 52.783 172.4161 -179.5567 0.4912 0.3034 -179.6486 -0.23 179.7098 -179.9278 0.012 -179.9272 0.2269 0.0246 -179.8213 179.8918 -0.2635 -0.0479 179.7968 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00189 0.00248 0.00266 0.00373 0.00424 0.00534 0.00546 0.00761 0.00812 0.01245 0.01689 0.01762 0.02084 0.02324 0.02406 0.02495 0.02725 0.03004 0.03364 0.03443 0.03640 0.03726 0.03789 0.03848 0.04052 0.04201 0.04446 0.04569 0.04597 0.05031 0.05067 0.05232 0.05747 0.05982 0.07153 0.07197 0.07299 0.07525 0.08295 0.08753 0.09195 0.09855 0.10309 0.10643 0.10883 0.11355 0.11550 0.11707 0.11778 0.11864 0.12050 0.12354 0.13500 0.14729 0.14962 0.15392 0.15615 0.15929 0.17386 0.18335 0.19471 0.19744 0.20130 0.20950 0.21389 0.21525 0.23290 0.23680 0.23986 0.24394 0.25117 0.25197 0.25444 0.26027 0.27825 0.28220 0.28717 0.28967 0.30330 0.30727 0.32250 0.32503 0.32821 0.32887 0.33057 0.33114 0.33155 0.33390 0.33879 0.34090 0.34348 0.34764 0.35160 0.35850 0.36027 0.36273 0.36439 0.36920 0.37248 0.37788 0.37930 0.38092 0.40416 0.42777 0.44367 0.45305 0.46404 0.49815 0.50202 0.51700 0.55721 Angle between quadratic step and forces= 74.31 degrees. 1 2 0.00027266 0.00000004 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 3.33573 3.32922 2.67959 2.74332 2.68231 2.71762 2.57121 2.74315 2.54437 2.49608 2.50389 2.57538 2.91732 2.90057 2.87834 2.87474 2.07178 2.07036 2.05625 2.90171 2.06856 2.07164 2.06033 2.05349 2.64855 2.64173 2.89473 2.07238 2.06947 2.63207 2.62794 2.04433 2.06966 2.06811 2.06576 2.62430 2.04392 2.62348 2.04531 2.03730 2.03980 1.91114 1.88206 2.12200 1.91144 2.24559 1.79377 1.79648 1.85979 1.95483 1.91577 1.85735 1.94324 1.93131 1.76712 1.88329 1.89307 2.05871 1.92227 1.92686 1.79065 1.92583 1.87365 1.94804 1.99339 1.92595 2.00789 1.85974 1.89898 1.89800 1.92694 1.86610 1.94334 1.90133 1.88319 1.89241 1.93783 1.90522 2.16295 2.07473 2.04544 2.01039 1.90633 1.87654 1.91497 1.89628 1.85246 2.13346 2.02277 2.12696 2.13395 2.06881 2.08041 1.93834 1.93119 1.96017 1.87873 1.88256 1.86940 2.07220 2.10123 2.10975 2.06883 2.10515 2.10920 1.92299 2.14249 2.21771 2.07559 2.08869 2.11890 2.00007 2.12726 2.15583 -0.10600 1.91837 -2.21226 0.43415 2.60726 -1.58833 -0.29848 -2.38721 1.79006 0.55928 -1.51833 2.66539 -3.05874 -0.00710 1.62631 -2.57067 -0.50436 -1.40663 0.67958 2.74588 0.00812 -3.13451 3.05154 -0.09108 0.00398 -3.13089 -0.00526 3.13742 0.00067 3.13542 -0.92758 -3.01908 1.17117 1.09827 -0.99323 -3.08617 -3.07136 1.12033 -0.97261 -0.91058 2.24396 -2.96557 0.18897 1.25574 -1.87291 -0.59100 1.47099 -2.61247 -2.64026 -0.57828 1.62145 1.40981 -2.81139 -0.61166 2.95707 0.85228 -1.15412 -1.33993 2.83846 0.83207 0.89100 -1.21380 3.06300 1.23743 -0.92642 -2.92929 -2.96205 1.15729 -0.84558 -0.91982 -3.08366 1.19665 -0.00312 3.14107 3.12573 -0.01327 -3.14102 -0.00467 0.01264 -3.13419 0.94157 3.02696 -1.16823 3.10086 -1.09693 0.99106 -1.16416 0.92124 3.00923 -3.13386 0.00857 0.00530 -3.13546 -0.00401 3.13653 -3.14033 0.00021 -3.14032 0.00396 0.00043 -3.13847 3.13970 -0.00460 -0.00084 3.13805 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -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 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0.00005 0.00006 -0.00004 -0.00004 -0.00002 0.00007 0.00001 0.00027 0.00033 0.00032 0.00035 0.00041 0.00040 0.00001 -0.00000 -0.00006 -0.00007 -0.00003 0.00000 -0.00002 -0.00001 0.00003 0.00000 0.00012 0.00005 0.00006 0.00016 0.00009 0.00009 0.00013 0.00007 0.00007 0.00002 -0.00000 0.00003 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00002 0.00002 -0.00003 -0.00003 -0.00002 -0.00013 -0.00013 -0.00013 -0.00014 -0.00015 -0.00015 -0.00011 -0.00011 -0.00011 -0.00035 -0.00033 -0.00034 -0.00036 -0.00034 -0.00035 -0.00035 -0.00034 -0.00034 -0.00006 -0.00006 -0.00004 -0.00003 0.00003 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00004 0.00004 0.00003 0.00003 0.00003 0.00004 0.00004 0.00005 0.00001 0.00000 0.00001 0.00000 -0.00004 -0.00003 -0.00005 -0.00004 -0.00001 -0.00002 -0.00004 0.00002 -0.00000 -0.00000 0.00003 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 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 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 -0.00000 0.00002 -0.00000 0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00003 -0.00001 -0.00002 -0.00002 -0.00001 0.00004 -0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00004 -0.00004 0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00003 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00009 -0.00004 -0.00005 0.00006 0.00009 0.00008 0.00008 0.00005 0.00006 -0.00004 -0.00004 -0.00002 0.00007 0.00001 0.00027 0.00033 0.00032 0.00035 0.00041 0.00040 0.00001 -0.00000 -0.00006 -0.00007 -0.00003 0.00000 -0.00002 -0.00001 0.00003 0.00000 0.00012 0.00005 0.00006 0.00016 0.00009 0.00009 0.00013 0.00007 0.00007 0.00002 -0.00000 0.00003 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00002 0.00002 -0.00003 -0.00003 -0.00002 -0.00013 -0.00013 -0.00013 -0.00014 -0.00015 -0.00015 -0.00011 -0.00011 -0.00011 -0.00035 -0.00033 -0.00034 -0.00036 -0.00034 -0.00035 -0.00035 -0.00034 -0.00034 -0.00006 -0.00006 -0.00004 -0.00003 0.00003 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00004 0.00004 0.00003 0.00003 0.00003 0.00004 0.00004 0.00005 0.00001 0.00000 0.00001 0.00000 -0.00004 -0.00003 -0.00005 -0.00004 3.33573 3.32920 2.67955 2.74334 2.68231 2.71761 2.57124 2.74314 2.54438 2.49607 2.50390 2.57539 2.91732 2.90057 2.87835 2.87474 2.07178 2.07037 2.05625 2.90170 2.06856 2.07164 2.06033 2.05349 2.64854 2.64173 2.89472 2.07238 2.06947 2.63207 2.62794 2.04433 2.06967 2.06811 2.06576 2.62430 2.04392 2.62349 2.04531 2.03730 2.03980 1.91113 1.88206 2.12197 1.91143 2.24561 1.79376 1.79648 1.85980 1.95483 1.91576 1.85738 1.94320 1.93131 1.76711 1.88327 1.89306 2.05875 1.92226 1.92687 1.79066 1.92583 1.87363 1.94803 1.99341 1.92594 2.00790 1.85973 1.89899 1.89800 1.92692 1.86610 1.94334 1.90138 1.88315 1.89244 1.93781 1.90521 2.16295 2.07471 2.04545 2.01037 1.90633 1.87653 1.91498 1.89631 1.85247 2.13345 2.02278 2.12695 2.13395 2.06882 2.08041 1.93835 1.93121 1.96015 1.87872 1.88256 1.86940 2.07221 2.10122 2.10975 2.06884 2.10514 2.10921 1.92299 2.14249 2.21770 2.07559 2.08870 2.11889 2.00007 2.12726 2.15583 -0.10609 1.91833 -2.21231 0.43421 2.60735 -1.58826 -0.29840 -2.38716 1.79012 0.55925 -1.51837 2.66537 -3.05867 -0.00709 1.62659 -2.57033 -0.50404 -1.40628 0.67999 2.74628 0.00812 -3.13451 3.05148 -0.09115 0.00395 -3.13089 -0.00528 3.13740 0.00071 3.13542 -0.92746 -3.01903 1.17122 1.09843 -0.99314 -3.08608 -3.07122 1.12039 -0.97254 -0.91056 2.24396 -2.96554 0.18897 1.25575 -1.87292 -0.59101 1.47099 -2.61247 -2.64025 -0.57826 1.62147 1.40978 -2.81141 -0.61168 2.95695 0.85215 -1.15425 -1.34007 2.83831 0.83192 0.89089 -1.21391 3.06288 1.23708 -0.92675 -2.92963 -2.96241 1.15694 -0.84593 -0.92017 -3.08400 1.19631 -0.00318 3.14101 3.12569 -0.01330 -3.14100 -0.00466 0.01265 -3.13420 0.94156 3.02697 -1.16822 3.10084 -1.09694 0.99106 -1.16415 0.92125 3.00925 -3.13382 0.00861 0.00533 -3.13543 -0.00399 3.13656 -3.14029 0.00026 -3.14031 0.00396 0.00044 -3.13847 3.13966 -0.00463 -0.00089 3.13801 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.001796 0.000273 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.603688e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 1.7652 1.7617 1.418 1.4517 1.4194 1.4381 1.3606 1.4516 1.3464 1.3209 1.325 1.3628 1.5438 1.5349 1.5232 1.5212 1.0963 1.0956 1.0881 1.5355 1.0946 1.0963 1.0903 1.0867 1.4016 1.3979 1.5318 1.0967 1.0951 1.3928 1.3906 1.0818 1.0952 1.0944 1.0932 1.3887 1.0816 1.3883 1.0823 1.0781 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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 39 109.5 107.8339 121.5815 109.5172 128.6627 102.7752 102.9305 106.5578 112.0033 109.7656 106.4182 111.3392 110.6561 101.2488 107.9049 108.4647 117.9553 110.1378 110.4011 102.5969 110.3417 107.3524 111.6142 114.2127 110.3486 115.0438 106.5555 108.8037 108.7472 110.4054 106.9195 111.3453 108.9385 107.899 108.4271 111.0293 109.1609 123.928 118.8731 117.1951 115.1871 109.2247 107.5179 109.7199 108.6488 106.1381 122.2381 115.8959 121.8658 122.2665 118.5343 119.1985 111.059 110.6491 112.3093 107.6433 107.863 107.1085 118.7283 120.3919 120.8798 118.5354 120.616 120.8485 110.1793 122.7555 127.0652 118.9224 119.6732 121.4042 114.5958 121.8828 123.5201 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -6.0736 109.9144 -126.7531 24.875 149.385 -91.0048 -17.1015 -136.7772 102.5631 32.0446 -86.9937 152.7156 -175.253 -0.407 93.1809 -147.2883 -28.8979 -80.594 38.9369 157.3272 0.4651 -179.594 174.8406 -5.2184 0.228 -179.3867 -0.3014 179.7608 0.0387 179.6462 -53.1463 -172.9806 67.1029 62.9262 -56.9081 -176.8246 -175.9757 64.1901 -55.7265 -52.1722 128.5695 -169.9147 10.8269 71.9485 -107.3099 -33.8617 84.2814 -149.6835 -151.2759 -33.1328 92.9023 80.7763 -161.0806 -35.0456 169.4279 48.8319 -66.1259 -76.7724 162.6317 47.6739 51.0505 -69.5455 175.4967 70.8995 -53.0798 -167.8358 -169.713 66.3077 -48.4483 -52.7016 -176.6809 68.563 -0.1787 179.9701 179.0912 -0.7601 -179.9675 -0.2677 0.7243 -179.5759 53.9477 173.4321 -66.9349 177.666 -62.8497 56.7834 -66.7013 52.783 172.4161 -179.5567 0.4912 0.3034 -179.6486 -0.23 179.7098 -179.9278 0.012 -179.9272 0.2269 0.0246 -179.8213 179.8918 -0.2635 -0.0479 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2142.9461627477 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 -0.0470118573 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.385274 0.000000 3.049567 6.733730 0.000000 4.603510 6.704935 2.274332 0.000000 4.446325 8.232599 2.863902 2.850179 0.000000 4.494680 8.993047 3.162639 3.911284 1.360625 0.000000 6.482376 10.303716 4.415411 4.147794 2.190732 2.258421 0.000000 3.207412 6.095952 1.417978 1.419419 2.474224 3.320786 4.328715 0.000000 4.470716 7.740606 1.451705 2.311616 3.316288 3.596965 4.179431 2.343583 0.000000 5.126260 7.320463 2.300023 1.438101 3.673320 4.416945 4.529027 2.309372 1.523154 0.000000 4.923979 8.152095 2.404067 3.685813 4.703502 4.708604 5.419694 3.596885 1.521249 2.608952 0.000000 3.452282 6.808073 2.456461 2.374175 1.451610 2.455042 3.603534 1.543777 3.377988 3.506282 4.733244 0.000000 2.778441 4.562114 2.416335 2.440557 3.820446 4.631280 5.809923 1.534915 3.491279 3.258560 4.399119 2.531990 0.000000 6.441834 9.514439 3.804396 4.649154 5.640323 5.580025 5.813172 4.884236 2.578692 3.348695 1.535520 5.932229 5.799342 0.000000 1.765193 4.013198 3.008531 3.762678 4.562386 5.092617 6.669398 2.592639 4.315360 4.432988 4.942200 3.253876 1.401554 6.449499 0.000000 4.047292 4.016227 3.542523 2.738751 4.754005 5.760880 6.588349 2.526347 4.282058 3.555569 5.167288 3.496421 1.397945 6.422659 2.389452 0.000000 7.366886 9.671597 4.591324 4.754911 6.310579 6.521602 6.382543 5.363361 3.253839 3.323518 2.589662 6.528012 6.181544 1.531826 7.031518 6.486933 0.000000 2.683920 2.720065 4.329093 4.872270 5.890145 6.457248 8.015149 3.872456 5.553083 5.517510 6.036115 4.519341 2.442439 7.523445 1.392831 2.776468 7.999996 0.000000 4.544876 2.729964 4.720969 4.122115 6.040978 7.002483 7.945710 3.827999 5.526726 4.831032 6.224288 4.699009 2.442097 7.499965 2.781834 1.390646 7.519122 2.421791 0.000000 5.732723 9.119896 3.729799 3.063251 1.346424 2.210938 1.325001 3.290580 3.704201 3.764874 5.138047 2.522319 4.700363 5.773908 5.659226 5.376819 6.223454 6.952562 6.720522 0.000000 3.985977 1.761749 5.017196 4.994470 6.503951 7.280546 8.559078 4.334267 6.046935 5.661551 6.585108 5.097865 2.800394 7.978167 2.393312 2.388670 8.200780 1.388721 1.388285 7.391393 0.000000 5.782143 10.170013 4.063652 4.499164 2.095426 1.320867 1.362831 4.267731 4.063393 4.822112 5.128658 3.490825 5.704514 5.665187 6.311917 6.718200 6.535087 7.688241 8.028481 2.102637 8.433803 0.000000 4.996464 8.652667 2.077875 2.732945 2.882497 2.971539 3.265809 2.842528 1.096339 2.161429 2.163081 3.415719 4.228093 2.777393 5.053303 5.074186 3.554010 6.370038 6.386285 3.065304 6.923745 3.154767 0.000000 5.261311 6.769181 2.767556 2.088982 4.623859 5.362989 5.620983 2.795430 2.179382 1.095590 2.742201 4.210819 3.247329 3.495663 4.352008 3.281465 3.243284 5.233140 4.371294 4.814071 5.220959 5.865244 3.064258 0.000000 6.151634 8.238109 3.244357 2.045862 4.021548 4.784564 4.365089 3.198004 2.205327 1.088119 3.181452 4.139154 4.236734 3.455141 5.472787 4.385295 3.115689 6.548211 5.657752 3.736425 6.605900 4.907984 2.424777 1.792596 0.000000 4.541851 8.361804 2.509365 4.314993 4.768231 4.492052 5.550778 3.894900 2.112203 3.477629 1.094632 4.838879 4.667590 2.153243 4.942170 5.647312 3.503027 6.060241 6.655433 5.387640 6.814984 4.991630 2.512161 3.690663 4.114644 0.000000 4.828888 7.429937 2.685410 3.839634 5.325646 5.477785 6.290204 3.724605 2.142679 2.776298 1.096264 5.072619 4.152115 2.175647 4.616483 4.762391 2.802534 5.525719 5.650354 5.837533 5.970005 6.040272 3.058109 2.472014 3.493554 1.760251 0.000000 4.158364 6.682398 3.369356 2.574520 2.079228 3.280102 3.976240 2.153144 4.170233 3.936630 5.588039 1.090278 2.782683 6.733725 3.628119 3.365496 7.149165 4.700258 4.497559 2.736190 5.044457 4.145335 4.228721 4.581467 4.449498 5.812795 5.848645 0.000000 2.761403 6.654389 2.792072 3.330484 2.063394 2.560258 4.223068 2.183584 3.979753 4.356917 5.151300 1.086658 2.752691 6.458088 2.978485 3.902203 7.220510 4.207253 4.913327 3.328759 5.017995 3.797304 4.046974 4.967708 5.091591 5.044052 5.455299 1.774052 0.000000 6.765177 10.235962 4.043873 4.848714 5.354341 5.151304 5.166938 5.104406 2.777000 3.673461 2.160886 5.909401 6.232881 1.096656 6.920917 6.946555 2.163979 8.103175 8.124899 5.355099 8.626224 5.014256 2.525093 4.102346 3.604527 2.517843 3.073339 6.729188 6.449099 0.000000 6.839347 9.949733 4.516589 5.622873 6.527689 6.330052 6.731425 5.714014 3.478476 4.340807 2.137619 6.781749 6.502611 1.095114 6.982995 7.166257 2.149092 7.981155 8.144072 6.756017 8.497530 6.445652 3.714623 4.350739 4.521719 2.375699 2.532330 7.639927 7.197007 1.752014 0.000000 4.913164 4.867953 3.784735 2.314240 4.698409 5.836389 6.283265 2.684904 4.201824 3.145135 5.205921 3.634874 2.137613 6.282224 3.369891 1.081813 6.142862 3.858280 2.138232 5.052462 3.368592 6.624422 4.915430 2.911559 3.768722 5.848409 4.879692 3.363091 4.294830 6.758103 7.123606 0.000000 7.309785 9.080960 4.754547 4.890790 6.797302 7.104481 7.146095 5.462212 3.598643 3.474181 2.820327 6.789276 6.020283 2.179834 6.815781 6.183313 1.095219 7.631151 7.064399 6.823908 7.726229 7.279778 4.170017 3.038127 3.452915 3.767839 2.588632 7.367140 7.449861 3.080218 2.541748 5.884975 0.000000 8.394615 10.718968 5.619743 5.765675 7.185464 7.319085 7.003795 6.416862 4.251721 4.348283 3.523938 7.519396 7.273227 2.174065 8.116525 7.561569 1.094397 9.081581 8.582160 6.991655 9.275556 7.187113 4.394063 4.298111 3.991988 4.304901 3.782605 8.139452 8.219941 2.526583 2.446129 7.177647 1.767422 0.000000 7.383571 9.558509 4.448529 4.132779 5.791806 6.169666 5.756199 4.975851 3.057163 2.757395 2.934944 6.057043 5.893549 2.193810 6.912791 6.097088 1.093156 7.922009 7.211051 5.532891 8.034886 6.112031 3.250939 2.844400 2.256180 3.937656 3.235142 6.560320 6.868073 2.512441 3.075049 5.603478 1.768894 1.759710 0.000000 2.788969 2.862433 5.029759 5.849664 6.598272 7.009516 8.745223 4.743687 6.312671 6.444398 6.661094 5.268954 3.419125 8.168351 2.152698 3.858055 8.757079 1.081594 3.402897 7.748329 2.154110 8.286633 7.105583 6.166072 7.499471 6.538180 6.143719 5.516713 4.775553 8.750608 8.523237 4.939868 8.377491 9.822142 8.767710 0.000000 5.627009 2.878970 5.621676 4.717053 6.836765 7.884856 8.632749 4.680043 6.272390 5.378710 6.962604 5.541611 3.419527 8.130839 3.864162 2.153700 7.965823 3.403446 1.082333 7.376699 2.154006 8.841556 7.132305 4.830838 6.079520 7.496304 6.342646 5.208767 5.851830 8.787191 8.793421 2.469640 7.443921 8.990655 7.601916 4.298855 0.000000 6.227372 8.976082 4.172222 2.867000 2.132114 3.236826 2.154036 3.456024 4.065214 3.701333 5.552267 2.847153 4.730192 6.142546 5.853065 5.130010 6.341437 7.050561 6.453590 1.078095 7.288917 3.160215 3.590579 4.684295 3.524887 5.974291 6.135965 2.692084 3.804889 5.814770 7.185976 4.624510 6.871674 7.111838 5.519567 7.934737 6.975700 0.000000 6.391771 11.053246 4.802234 5.483167 3.136476 2.101420 2.155732 5.203391 4.729426 5.654359 5.570574 4.478411 6.619799 5.955670 7.119786 7.696304 6.944028 8.498511 8.992246 3.144623 9.327498 1.079418 3.761244 6.678174 5.709383 5.292032 6.555049 5.182047 4.650638 5.182376 6.617543 7.639947 7.761436 7.488412 6.622996 9.021761 9.835414 4.173830 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3556950 0.1449865 0.1258292 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= 2.41D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.46D-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= 615 614 614 614 615 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.27067345688 -1817.27067346 1 1.811336677115e+03 -8.561886862594e+03 2.790385704338e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605233232 LenY= 6604843232 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= 6606028800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 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= 2.55D+02 6.08D+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= 4.43D+01 8.43D-01. 117 vectors produced by pass 2 Test12= 4.54D-14 1.00D-09 XBig12= 3.31D-01 6.37D-02. 117 vectors produced by pass 3 Test12= 4.54D-14 1.00D-09 XBig12= 1.91D-03 3.94D-03. 117 vectors produced by pass 4 Test12= 4.54D-14 1.00D-09 XBig12= 6.49D-06 2.85D-04. 105 vectors produced by pass 5 Test12= 4.54D-14 1.00D-09 XBig12= 1.50D-08 1.29D-05. 47 vectors produced by pass 6 Test12= 4.54D-14 1.00D-09 XBig12= 2.34D-11 3.85D-07. 3 vectors produced by pass 7 Test12= 4.54D-14 1.00D-09 XBig12= 2.82D-14 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 740 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 297.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 365.020 -14.348 233.134 6.614 -28.159 293.491 388.892 -16.874 252.658 4.139 -36.103 348.986 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT132854.100S Tue Sep 14 08:18:47 2021 -4.74373288e-01 1.30757621e+00 -1.21749736e+00 3.65019537e+02 -1.43477965e+01 2.33134244e+02 6.61430487e+00 -2.81593885e+01 2.93490550e+02 -12.5679 -7.2026 0.0020 0.0024 0.0029 8.0852 20.2545 30.0737 39.9860 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 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0.000000668 0.000001002 0.000001365 0.000001063 -0.000002390 -0.000000398 -0.000001112 -0.000000034 0.000001730 -0.000000172 0.000000565 0.000001973 -0.000000431 0.000002501 0.000000808 0.000000317 -0.000002597 -0.000000770 0.000001485 -0.000001050 -0.000000550 -0.000000439 0.000001124 -0.000000867 0.000000277 0.000002461 -0.000000028 -0.000000908 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 14-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_RR/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_RR CONF214 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 2142.9461627477 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 -0.0470118573 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.385274 0.000000 3.049567 6.733730 0.000000 4.603510 6.704935 2.274332 0.000000 4.446325 8.232599 2.863902 2.850179 0.000000 4.494680 8.993047 3.162639 3.911284 1.360625 0.000000 6.482376 10.303716 4.415411 4.147794 2.190732 2.258421 0.000000 3.207412 6.095952 1.417978 1.419419 2.474224 3.320786 4.328715 0.000000 4.470716 7.740606 1.451705 2.311616 3.316288 3.596965 4.179431 2.343583 0.000000 5.126260 7.320463 2.300023 1.438101 3.673320 4.416945 4.529027 2.309372 1.523154 0.000000 4.923979 8.152095 2.404067 3.685813 4.703502 4.708604 5.419694 3.596885 1.521249 2.608952 0.000000 3.452282 6.808073 2.456461 2.374175 1.451610 2.455042 3.603534 1.543777 3.377988 3.506282 4.733244 0.000000 2.778441 4.562114 2.416335 2.440557 3.820446 4.631280 5.809923 1.534915 3.491279 3.258560 4.399119 2.531990 0.000000 6.441834 9.514439 3.804396 4.649154 5.640323 5.580025 5.813172 4.884236 2.578692 3.348695 1.535520 5.932229 5.799342 0.000000 1.765193 4.013198 3.008531 3.762678 4.562386 5.092617 6.669398 2.592639 4.315360 4.432988 4.942200 3.253876 1.401554 6.449499 0.000000 4.047292 4.016227 3.542523 2.738751 4.754005 5.760880 6.588349 2.526347 4.282058 3.555569 5.167288 3.496421 1.397945 6.422659 2.389452 0.000000 7.366886 9.671597 4.591324 4.754911 6.310579 6.521602 6.382543 5.363361 3.253839 3.323518 2.589662 6.528012 6.181544 1.531826 7.031518 6.486933 0.000000 2.683920 2.720065 4.329093 4.872270 5.890145 6.457248 8.015149 3.872456 5.553083 5.517510 6.036115 4.519341 2.442439 7.523445 1.392831 2.776468 7.999996 0.000000 4.544876 2.729964 4.720969 4.122115 6.040978 7.002483 7.945710 3.827999 5.526726 4.831032 6.224288 4.699009 2.442097 7.499965 2.781834 1.390646 7.519122 2.421791 0.000000 5.732723 9.119896 3.729799 3.063251 1.346424 2.210938 1.325001 3.290580 3.704201 3.764874 5.138047 2.522319 4.700363 5.773908 5.659226 5.376819 6.223454 6.952562 6.720522 0.000000 3.985977 1.761749 5.017196 4.994470 6.503951 7.280546 8.559078 4.334267 6.046935 5.661551 6.585108 5.097865 2.800394 7.978167 2.393312 2.388670 8.200780 1.388721 1.388285 7.391393 0.000000 5.782143 10.170013 4.063652 4.499164 2.095426 1.320867 1.362831 4.267731 4.063393 4.822112 5.128658 3.490825 5.704514 5.665187 6.311917 6.718200 6.535087 7.688241 8.028481 2.102637 8.433803 0.000000 4.996464 8.652667 2.077875 2.732945 2.882497 2.971539 3.265809 2.842528 1.096339 2.161429 2.163081 3.415719 4.228093 2.777393 5.053303 5.074186 3.554010 6.370038 6.386285 3.065304 6.923745 3.154767 0.000000 5.261311 6.769181 2.767556 2.088982 4.623859 5.362989 5.620983 2.795430 2.179382 1.095590 2.742201 4.210819 3.247329 3.495663 4.352008 3.281465 3.243284 5.233140 4.371294 4.814071 5.220959 5.865244 3.064258 0.000000 6.151634 8.238109 3.244357 2.045862 4.021548 4.784564 4.365089 3.198004 2.205327 1.088119 3.181452 4.139154 4.236734 3.455141 5.472787 4.385295 3.115689 6.548211 5.657752 3.736425 6.605900 4.907984 2.424777 1.792596 0.000000 4.541851 8.361804 2.509365 4.314993 4.768231 4.492052 5.550778 3.894900 2.112203 3.477629 1.094632 4.838879 4.667590 2.153243 4.942170 5.647312 3.503027 6.060241 6.655433 5.387640 6.814984 4.991630 2.512161 3.690663 4.114644 0.000000 4.828888 7.429937 2.685410 3.839634 5.325646 5.477785 6.290204 3.724605 2.142679 2.776298 1.096264 5.072619 4.152115 2.175647 4.616483 4.762391 2.802534 5.525719 5.650354 5.837533 5.970005 6.040272 3.058109 2.472014 3.493554 1.760251 0.000000 4.158364 6.682398 3.369356 2.574520 2.079228 3.280102 3.976240 2.153144 4.170233 3.936630 5.588039 1.090278 2.782683 6.733725 3.628119 3.365496 7.149165 4.700258 4.497559 2.736190 5.044457 4.145335 4.228721 4.581467 4.449498 5.812795 5.848645 0.000000 2.761403 6.654389 2.792072 3.330484 2.063394 2.560258 4.223068 2.183584 3.979753 4.356917 5.151300 1.086658 2.752691 6.458088 2.978485 3.902203 7.220510 4.207253 4.913327 3.328759 5.017995 3.797304 4.046974 4.967708 5.091591 5.044052 5.455299 1.774052 0.000000 6.765177 10.235962 4.043873 4.848714 5.354341 5.151304 5.166938 5.104406 2.777000 3.673461 2.160886 5.909401 6.232881 1.096656 6.920917 6.946555 2.163979 8.103175 8.124899 5.355099 8.626224 5.014256 2.525093 4.102346 3.604527 2.517843 3.073339 6.729188 6.449099 0.000000 6.839347 9.949733 4.516589 5.622873 6.527689 6.330052 6.731425 5.714014 3.478476 4.340807 2.137619 6.781749 6.502611 1.095114 6.982995 7.166257 2.149092 7.981155 8.144072 6.756017 8.497530 6.445652 3.714623 4.350739 4.521719 2.375699 2.532330 7.639927 7.197007 1.752014 0.000000 4.913164 4.867953 3.784735 2.314240 4.698409 5.836389 6.283265 2.684904 4.201824 3.145135 5.205921 3.634874 2.137613 6.282224 3.369891 1.081813 6.142862 3.858280 2.138232 5.052462 3.368592 6.624422 4.915430 2.911559 3.768722 5.848409 4.879692 3.363091 4.294830 6.758103 7.123606 0.000000 7.309785 9.080960 4.754547 4.890790 6.797302 7.104481 7.146095 5.462212 3.598643 3.474181 2.820327 6.789276 6.020283 2.179834 6.815781 6.183313 1.095219 7.631151 7.064399 6.823908 7.726229 7.279778 4.170017 3.038127 3.452915 3.767839 2.588632 7.367140 7.449861 3.080218 2.541748 5.884975 0.000000 8.394615 10.718968 5.619743 5.765675 7.185464 7.319085 7.003795 6.416862 4.251721 4.348283 3.523938 7.519396 7.273227 2.174065 8.116525 7.561569 1.094397 9.081581 8.582160 6.991655 9.275556 7.187113 4.394063 4.298111 3.991988 4.304901 3.782605 8.139452 8.219941 2.526583 2.446129 7.177647 1.767422 0.000000 7.383571 9.558509 4.448529 4.132779 5.791806 6.169666 5.756199 4.975851 3.057163 2.757395 2.934944 6.057043 5.893549 2.193810 6.912791 6.097088 1.093156 7.922009 7.211051 5.532891 8.034886 6.112031 3.250939 2.844400 2.256180 3.937656 3.235142 6.560320 6.868073 2.512441 3.075049 5.603478 1.768894 1.759710 0.000000 2.788969 2.862433 5.029759 5.849664 6.598272 7.009516 8.745223 4.743687 6.312671 6.444398 6.661094 5.268954 3.419125 8.168351 2.152698 3.858055 8.757079 1.081594 3.402897 7.748329 2.154110 8.286633 7.105583 6.166072 7.499471 6.538180 6.143719 5.516713 4.775553 8.750608 8.523237 4.939868 8.377491 9.822142 8.767710 0.000000 5.627009 2.878970 5.621676 4.717053 6.836765 7.884856 8.632749 4.680043 6.272390 5.378710 6.962604 5.541611 3.419527 8.130839 3.864162 2.153700 7.965823 3.403446 1.082333 7.376699 2.154006 8.841556 7.132305 4.830838 6.079520 7.496304 6.342646 5.208767 5.851830 8.787191 8.793421 2.469640 7.443921 8.990655 7.601916 4.298855 0.000000 6.227372 8.976082 4.172222 2.867000 2.132114 3.236826 2.154036 3.456024 4.065214 3.701333 5.552267 2.847153 4.730192 6.142546 5.853065 5.130010 6.341437 7.050561 6.453590 1.078095 7.288917 3.160215 3.590579 4.684295 3.524887 5.974291 6.135965 2.692084 3.804889 5.814770 7.185976 4.624510 6.871674 7.111838 5.519567 7.934737 6.975700 0.000000 6.391771 11.053246 4.802234 5.483167 3.136476 2.101420 2.155732 5.203391 4.729426 5.654359 5.570574 4.478411 6.619799 5.955670 7.119786 7.696304 6.944028 8.498511 8.992246 3.144623 9.327498 1.079418 3.761244 6.678174 5.709383 5.292032 6.555049 5.182047 4.650638 5.182376 6.617543 7.639947 7.761436 7.488412 6.622996 9.021761 9.835414 4.173830 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3556950 0.1449865 0.1258292 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= 2.41D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.46D-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= 615 614 614 614 615 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.27067345698 -1817.27067345685 0.000000000131 -1817.27067346 2 1.811336677822e+03 -8.561886862813e+03 2.790385703850e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605233232 LenY= 6604843232 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. PT2103.600S Tue Sep 14 08:21:12 2021 GINC-COPERNICIO PAULAPLA 14-Sep-2021 0 Wavefunction propiconazole_RR CONF214 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2706735 RMSD=4.860e-09 Dipole=-0.6570906,-0.5850398,-1.6257449 Quadrupole=10.6208076,-15.5111325,4.890325,-3.924868,-1.0893942,-1.1366131 PG=C01 [X(C15H17Cl2N3O2)] 0 0.7367475718 -1.305204399 2.3882597615 0 1.4711514624 -5.4736511017 -0.9412863974 0 -0.7635407752 0.6817416007 0.6272835073 0 -0.0388667725 1.035155919 -1.4993412249 0 1.3137325475 2.6430043306 0.4264885468 0 0.9669700913 3.1227184909 1.651613464 0 0.8480159871 4.7584603817 0.0989817717 0 0.3318476256 0.4747439789 -0.249036873 0 -1.7649030898 1.4991999406 -0.0333839839 0 -1.4665018535 1.2083366395 -1.4984280162 0 -3.1282524353 1.0987393905 0.5098560965 0 1.5937050259 1.2347634487 0.2128425765 0 0.6200283769 -1.0277021446 -0.3738235487 0 -4.2843319325 2.0286727444 0.1142218476 0 0.8084327799 -1.881712431 0.7214041594 0 0.7186023935 -1.5925170191 -1.6487808657 0 -4.700627741 1.9610617239 -1.3584009616 0 1.0673713513 -3.2405092701 0.5583115997 0 0.9766895179 -2.9450341169 -1.8436761812 0 1.2302926905 3.6315780107 -0.4837953288 0 1.1457768788 -3.7552598071 -0.7291003128 0 0.7002059745 4.3923231931 1.4033603071 0 -1.5577835511 2.5518928135 0.1922223476 0 -1.9615836778 0.2914322923 -1.8368023563 0 -1.6939378824 2.0319085739 -2.1722275154 0 -3.039629225 1.0921725109 1.6008752695 0 -3.3431430682 0.0690632716 0.2010144457 0 2.3561539206 1.1389340697 -0.5605882328 0 1.9765796416 0.8253903328 1.14378107 0 -4.0240661836 3.0607805541 0.3781730057 0 -5.1471895092 1.7641902914 0.734544829 0 0.5838669265 -0.9515343154 -2.5097730467 0 -4.9260259608 0.9316603391 -1.6567861008 0 -5.598763815 2.5613874395 -1.5335167795 0 -3.9240428687 2.3415948156 -2.0270562855 0 1.2033343906 -3.8790034855 1.4206825762 0 1.0428905924 -3.3551359641 -2.8431152094 0 1.4530767514 3.4832088317 -1.528133707 0 0.3968976896 5.0742308081 2.183199166 Gaussian 16 14-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_RR/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_RR CONF214 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 2142.9461627477 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 -0.0470118573 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.385274 0.000000 3.049567 6.733730 0.000000 4.603510 6.704935 2.274332 0.000000 4.446325 8.232599 2.863902 2.850179 0.000000 4.494680 8.993047 3.162639 3.911284 1.360625 0.000000 6.482376 10.303716 4.415411 4.147794 2.190732 2.258421 0.000000 3.207412 6.095952 1.417978 1.419419 2.474224 3.320786 4.328715 0.000000 4.470716 7.740606 1.451705 2.311616 3.316288 3.596965 4.179431 2.343583 0.000000 5.126260 7.320463 2.300023 1.438101 3.673320 4.416945 4.529027 2.309372 1.523154 0.000000 4.923979 8.152095 2.404067 3.685813 4.703502 4.708604 5.419694 3.596885 1.521249 2.608952 0.000000 3.452282 6.808073 2.456461 2.374175 1.451610 2.455042 3.603534 1.543777 3.377988 3.506282 4.733244 0.000000 2.778441 4.562114 2.416335 2.440557 3.820446 4.631280 5.809923 1.534915 3.491279 3.258560 4.399119 2.531990 0.000000 6.441834 9.514439 3.804396 4.649154 5.640323 5.580025 5.813172 4.884236 2.578692 3.348695 1.535520 5.932229 5.799342 0.000000 1.765193 4.013198 3.008531 3.762678 4.562386 5.092617 6.669398 2.592639 4.315360 4.432988 4.942200 3.253876 1.401554 6.449499 0.000000 4.047292 4.016227 3.542523 2.738751 4.754005 5.760880 6.588349 2.526347 4.282058 3.555569 5.167288 3.496421 1.397945 6.422659 2.389452 0.000000 7.366886 9.671597 4.591324 4.754911 6.310579 6.521602 6.382543 5.363361 3.253839 3.323518 2.589662 6.528012 6.181544 1.531826 7.031518 6.486933 0.000000 2.683920 2.720065 4.329093 4.872270 5.890145 6.457248 8.015149 3.872456 5.553083 5.517510 6.036115 4.519341 2.442439 7.523445 1.392831 2.776468 7.999996 0.000000 4.544876 2.729964 4.720969 4.122115 6.040978 7.002483 7.945710 3.827999 5.526726 4.831032 6.224288 4.699009 2.442097 7.499965 2.781834 1.390646 7.519122 2.421791 0.000000 5.732723 9.119896 3.729799 3.063251 1.346424 2.210938 1.325001 3.290580 3.704201 3.764874 5.138047 2.522319 4.700363 5.773908 5.659226 5.376819 6.223454 6.952562 6.720522 0.000000 3.985977 1.761749 5.017196 4.994470 6.503951 7.280546 8.559078 4.334267 6.046935 5.661551 6.585108 5.097865 2.800394 7.978167 2.393312 2.388670 8.200780 1.388721 1.388285 7.391393 0.000000 5.782143 10.170013 4.063652 4.499164 2.095426 1.320867 1.362831 4.267731 4.063393 4.822112 5.128658 3.490825 5.704514 5.665187 6.311917 6.718200 6.535087 7.688241 8.028481 2.102637 8.433803 0.000000 4.996464 8.652667 2.077875 2.732945 2.882497 2.971539 3.265809 2.842528 1.096339 2.161429 2.163081 3.415719 4.228093 2.777393 5.053303 5.074186 3.554010 6.370038 6.386285 3.065304 6.923745 3.154767 0.000000 5.261311 6.769181 2.767556 2.088982 4.623859 5.362989 5.620983 2.795430 2.179382 1.095590 2.742201 4.210819 3.247329 3.495663 4.352008 3.281465 3.243284 5.233140 4.371294 4.814071 5.220959 5.865244 3.064258 0.000000 6.151634 8.238109 3.244357 2.045862 4.021548 4.784564 4.365089 3.198004 2.205327 1.088119 3.181452 4.139154 4.236734 3.455141 5.472787 4.385295 3.115689 6.548211 5.657752 3.736425 6.605900 4.907984 2.424777 1.792596 0.000000 4.541851 8.361804 2.509365 4.314993 4.768231 4.492052 5.550778 3.894900 2.112203 3.477629 1.094632 4.838879 4.667590 2.153243 4.942170 5.647312 3.503027 6.060241 6.655433 5.387640 6.814984 4.991630 2.512161 3.690663 4.114644 0.000000 4.828888 7.429937 2.685410 3.839634 5.325646 5.477785 6.290204 3.724605 2.142679 2.776298 1.096264 5.072619 4.152115 2.175647 4.616483 4.762391 2.802534 5.525719 5.650354 5.837533 5.970005 6.040272 3.058109 2.472014 3.493554 1.760251 0.000000 4.158364 6.682398 3.369356 2.574520 2.079228 3.280102 3.976240 2.153144 4.170233 3.936630 5.588039 1.090278 2.782683 6.733725 3.628119 3.365496 7.149165 4.700258 4.497559 2.736190 5.044457 4.145335 4.228721 4.581467 4.449498 5.812795 5.848645 0.000000 2.761403 6.654389 2.792072 3.330484 2.063394 2.560258 4.223068 2.183584 3.979753 4.356917 5.151300 1.086658 2.752691 6.458088 2.978485 3.902203 7.220510 4.207253 4.913327 3.328759 5.017995 3.797304 4.046974 4.967708 5.091591 5.044052 5.455299 1.774052 0.000000 6.765177 10.235962 4.043873 4.848714 5.354341 5.151304 5.166938 5.104406 2.777000 3.673461 2.160886 5.909401 6.232881 1.096656 6.920917 6.946555 2.163979 8.103175 8.124899 5.355099 8.626224 5.014256 2.525093 4.102346 3.604527 2.517843 3.073339 6.729188 6.449099 0.000000 6.839347 9.949733 4.516589 5.622873 6.527689 6.330052 6.731425 5.714014 3.478476 4.340807 2.137619 6.781749 6.502611 1.095114 6.982995 7.166257 2.149092 7.981155 8.144072 6.756017 8.497530 6.445652 3.714623 4.350739 4.521719 2.375699 2.532330 7.639927 7.197007 1.752014 0.000000 4.913164 4.867953 3.784735 2.314240 4.698409 5.836389 6.283265 2.684904 4.201824 3.145135 5.205921 3.634874 2.137613 6.282224 3.369891 1.081813 6.142862 3.858280 2.138232 5.052462 3.368592 6.624422 4.915430 2.911559 3.768722 5.848409 4.879692 3.363091 4.294830 6.758103 7.123606 0.000000 7.309785 9.080960 4.754547 4.890790 6.797302 7.104481 7.146095 5.462212 3.598643 3.474181 2.820327 6.789276 6.020283 2.179834 6.815781 6.183313 1.095219 7.631151 7.064399 6.823908 7.726229 7.279778 4.170017 3.038127 3.452915 3.767839 2.588632 7.367140 7.449861 3.080218 2.541748 5.884975 0.000000 8.394615 10.718968 5.619743 5.765675 7.185464 7.319085 7.003795 6.416862 4.251721 4.348283 3.523938 7.519396 7.273227 2.174065 8.116525 7.561569 1.094397 9.081581 8.582160 6.991655 9.275556 7.187113 4.394063 4.298111 3.991988 4.304901 3.782605 8.139452 8.219941 2.526583 2.446129 7.177647 1.767422 0.000000 7.383571 9.558509 4.448529 4.132779 5.791806 6.169666 5.756199 4.975851 3.057163 2.757395 2.934944 6.057043 5.893549 2.193810 6.912791 6.097088 1.093156 7.922009 7.211051 5.532891 8.034886 6.112031 3.250939 2.844400 2.256180 3.937656 3.235142 6.560320 6.868073 2.512441 3.075049 5.603478 1.768894 1.759710 0.000000 2.788969 2.862433 5.029759 5.849664 6.598272 7.009516 8.745223 4.743687 6.312671 6.444398 6.661094 5.268954 3.419125 8.168351 2.152698 3.858055 8.757079 1.081594 3.402897 7.748329 2.154110 8.286633 7.105583 6.166072 7.499471 6.538180 6.143719 5.516713 4.775553 8.750608 8.523237 4.939868 8.377491 9.822142 8.767710 0.000000 5.627009 2.878970 5.621676 4.717053 6.836765 7.884856 8.632749 4.680043 6.272390 5.378710 6.962604 5.541611 3.419527 8.130839 3.864162 2.153700 7.965823 3.403446 1.082333 7.376699 2.154006 8.841556 7.132305 4.830838 6.079520 7.496304 6.342646 5.208767 5.851830 8.787191 8.793421 2.469640 7.443921 8.990655 7.601916 4.298855 0.000000 6.227372 8.976082 4.172222 2.867000 2.132114 3.236826 2.154036 3.456024 4.065214 3.701333 5.552267 2.847153 4.730192 6.142546 5.853065 5.130010 6.341437 7.050561 6.453590 1.078095 7.288917 3.160215 3.590579 4.684295 3.524887 5.974291 6.135965 2.692084 3.804889 5.814770 7.185976 4.624510 6.871674 7.111838 5.519567 7.934737 6.975700 0.000000 6.391771 11.053246 4.802234 5.483167 3.136476 2.101420 2.155732 5.203391 4.729426 5.654359 5.570574 4.478411 6.619799 5.955670 7.119786 7.696304 6.944028 8.498511 8.992246 3.144623 9.327498 1.079418 3.761244 6.678174 5.709383 5.292032 6.555049 5.182047 4.650638 5.182376 6.617543 7.639947 7.761436 7.488412 6.622996 9.021761 9.835414 4.173830 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3556950 0.1449865 0.1258292 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= 2.41D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.46D-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= 615 614 614 614 615 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.27067345698 -1817.27067345707 -0.000000000094 -1817.27067346 2 1.811336677822e+03 -8.561886862813e+03 2.790385703850e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605233232 LenY= 6604843232 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 5.0106 247.44 0.0043 0.000 87 90 0.41509 89 90 0.13537 89 91 0.54031 -1817.08653574 2 Singlet-A 5.4691 226.70 0.0471 0.000 86 90 0.20305 88 90 0.62475 89 90 0.21401 3 Singlet-A 5.4903 225.83 0.1326 0.000 87 91 -0.27204 88 90 -0.23696 89 90 0.58224 89 91 -0.11534 4 Singlet-A 5.5937 221.65 0.0018 0.000 86 91 0.20282 88 91 0.67302 5 Singlet-A 5.7700 214.88 0.0013 0.000 89 92 0.51510 89 93 0.46439 6 Singlet-A 5.9238 209.30 0.0093 0.000 85 90 0.26529 86 90 0.60555 87 91 0.10244 88 90 -0.17774 7 Singlet-A 6.0005 206.62 0.5827 0.000 85 90 -0.11985 85 91 -0.20495 86 90 0.13785 86 91 -0.27691 87 90 0.39714 87 91 -0.21997 89 91 -0.30972 8 Singlet-A 6.0392 205.30 0.2198 0.000 85 90 -0.10967 85 91 0.15008 86 91 0.56090 87 90 0.23470 88 91 -0.16426 89 91 -0.19203 9 Singlet-A 6.0467 205.04 0.1010 0.000 87 90 -0.15325 87 91 -0.35303 87 92 0.38888 87 93 0.32709 89 90 -0.15804 10 Singlet-A 6.0608 204.57 0.1301 0.000 87 90 0.18744 87 91 0.39497 87 92 0.30578 87 93 0.33046 89 90 0.17379 89 91 -0.13823 PT64778.900S Tue Sep 14 09:29:04 2021 GINC-COPERNICIO PAULAPLA 14-Sep-2021 0 Electronic spectrum propiconazole_RR CONF214 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2706735 RMSD=4.866e-09 PG=C01 [X(C15H17Cl2N3O2)] 0 0.7367475718 -1.305204399 2.3882597615 0 1.4711514624 -5.4736511017 -0.9412863974 0 -0.7635407752 0.6817416007 0.6272835073 0 -0.0388667725 1.035155919 -1.4993412249 0 1.3137325475 2.6430043306 0.4264885468 0 0.9669700913 3.1227184909 1.651613464 0 0.8480159871 4.7584603817 0.0989817717 0 0.3318476256 0.4747439789 -0.249036873 0 -1.7649030898 1.4991999406 -0.0333839839 0 -1.4665018535 1.2083366395 -1.4984280162 0 -3.1282524353 1.0987393905 0.5098560965 0 1.5937050259 1.2347634487 0.2128425765 0 0.6200283769 -1.0277021446 -0.3738235487 0 -4.2843319325 2.0286727444 0.1142218476 0 0.8084327799 -1.881712431 0.7214041594 0 0.7186023935 -1.5925170191 -1.6487808657 0 -4.700627741 1.9610617239 -1.3584009616 0 1.0673713513 -3.2405092701 0.5583115997 0 0.9766895179 -2.9450341169 -1.8436761812 0 1.2302926905 3.6315780107 -0.4837953288 0 1.1457768788 -3.7552598071 -0.7291003128 0 0.7002059745 4.3923231931 1.4033603071 0 -1.5577835511 2.5518928135 0.1922223476 0 -1.9615836778 0.2914322923 -1.8368023563 0 -1.6939378824 2.0319085739 -2.1722275154 0 -3.039629225 1.0921725109 1.6008752695 0 -3.3431430682 0.0690632716 0.2010144457 0 2.3561539206 1.1389340697 -0.5605882328 0 1.9765796416 0.8253903328 1.14378107 0 -4.0240661836 3.0607805541 0.3781730057 0 -5.1471895092 1.7641902914 0.734544829 0 0.5838669265 -0.9515343154 -2.5097730467 0 -4.9260259608 0.9316603391 -1.6567861008 0 -5.598763815 2.5613874395 -1.5335167795 0 -3.9240428687 2.3415948156 -2.0270562855 0 1.2033343906 -3.8790034855 1.4206825762 0 1.0428905924 -3.3551359641 -2.8431152094 0 1.4530767514 3.4832088317 -1.528133707 0 0.3968976896 5.0742308081 2.183199166 Gaussian 16 14-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_RR/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_RR CONF214 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 2142.9461627477 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 -0.0470118573 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.385274 0.000000 3.049567 6.733730 0.000000 4.603510 6.704935 2.274332 0.000000 4.446325 8.232599 2.863902 2.850179 0.000000 4.494680 8.993047 3.162639 3.911284 1.360625 0.000000 6.482376 10.303716 4.415411 4.147794 2.190732 2.258421 0.000000 3.207412 6.095952 1.417978 1.419419 2.474224 3.320786 4.328715 0.000000 4.470716 7.740606 1.451705 2.311616 3.316288 3.596965 4.179431 2.343583 0.000000 5.126260 7.320463 2.300023 1.438101 3.673320 4.416945 4.529027 2.309372 1.523154 0.000000 4.923979 8.152095 2.404067 3.685813 4.703502 4.708604 5.419694 3.596885 1.521249 2.608952 0.000000 3.452282 6.808073 2.456461 2.374175 1.451610 2.455042 3.603534 1.543777 3.377988 3.506282 4.733244 0.000000 2.778441 4.562114 2.416335 2.440557 3.820446 4.631280 5.809923 1.534915 3.491279 3.258560 4.399119 2.531990 0.000000 6.441834 9.514439 3.804396 4.649154 5.640323 5.580025 5.813172 4.884236 2.578692 3.348695 1.535520 5.932229 5.799342 0.000000 1.765193 4.013198 3.008531 3.762678 4.562386 5.092617 6.669398 2.592639 4.315360 4.432988 4.942200 3.253876 1.401554 6.449499 0.000000 4.047292 4.016227 3.542523 2.738751 4.754005 5.760880 6.588349 2.526347 4.282058 3.555569 5.167288 3.496421 1.397945 6.422659 2.389452 0.000000 7.366886 9.671597 4.591324 4.754911 6.310579 6.521602 6.382543 5.363361 3.253839 3.323518 2.589662 6.528012 6.181544 1.531826 7.031518 6.486933 0.000000 2.683920 2.720065 4.329093 4.872270 5.890145 6.457248 8.015149 3.872456 5.553083 5.517510 6.036115 4.519341 2.442439 7.523445 1.392831 2.776468 7.999996 0.000000 4.544876 2.729964 4.720969 4.122115 6.040978 7.002483 7.945710 3.827999 5.526726 4.831032 6.224288 4.699009 2.442097 7.499965 2.781834 1.390646 7.519122 2.421791 0.000000 5.732723 9.119896 3.729799 3.063251 1.346424 2.210938 1.325001 3.290580 3.704201 3.764874 5.138047 2.522319 4.700363 5.773908 5.659226 5.376819 6.223454 6.952562 6.720522 0.000000 3.985977 1.761749 5.017196 4.994470 6.503951 7.280546 8.559078 4.334267 6.046935 5.661551 6.585108 5.097865 2.800394 7.978167 2.393312 2.388670 8.200780 1.388721 1.388285 7.391393 0.000000 5.782143 10.170013 4.063652 4.499164 2.095426 1.320867 1.362831 4.267731 4.063393 4.822112 5.128658 3.490825 5.704514 5.665187 6.311917 6.718200 6.535087 7.688241 8.028481 2.102637 8.433803 0.000000 4.996464 8.652667 2.077875 2.732945 2.882497 2.971539 3.265809 2.842528 1.096339 2.161429 2.163081 3.415719 4.228093 2.777393 5.053303 5.074186 3.554010 6.370038 6.386285 3.065304 6.923745 3.154767 0.000000 5.261311 6.769181 2.767556 2.088982 4.623859 5.362989 5.620983 2.795430 2.179382 1.095590 2.742201 4.210819 3.247329 3.495663 4.352008 3.281465 3.243284 5.233140 4.371294 4.814071 5.220959 5.865244 3.064258 0.000000 6.151634 8.238109 3.244357 2.045862 4.021548 4.784564 4.365089 3.198004 2.205327 1.088119 3.181452 4.139154 4.236734 3.455141 5.472787 4.385295 3.115689 6.548211 5.657752 3.736425 6.605900 4.907984 2.424777 1.792596 0.000000 4.541851 8.361804 2.509365 4.314993 4.768231 4.492052 5.550778 3.894900 2.112203 3.477629 1.094632 4.838879 4.667590 2.153243 4.942170 5.647312 3.503027 6.060241 6.655433 5.387640 6.814984 4.991630 2.512161 3.690663 4.114644 0.000000 4.828888 7.429937 2.685410 3.839634 5.325646 5.477785 6.290204 3.724605 2.142679 2.776298 1.096264 5.072619 4.152115 2.175647 4.616483 4.762391 2.802534 5.525719 5.650354 5.837533 5.970005 6.040272 3.058109 2.472014 3.493554 1.760251 0.000000 4.158364 6.682398 3.369356 2.574520 2.079228 3.280102 3.976240 2.153144 4.170233 3.936630 5.588039 1.090278 2.782683 6.733725 3.628119 3.365496 7.149165 4.700258 4.497559 2.736190 5.044457 4.145335 4.228721 4.581467 4.449498 5.812795 5.848645 0.000000 2.761403 6.654389 2.792072 3.330484 2.063394 2.560258 4.223068 2.183584 3.979753 4.356917 5.151300 1.086658 2.752691 6.458088 2.978485 3.902203 7.220510 4.207253 4.913327 3.328759 5.017995 3.797304 4.046974 4.967708 5.091591 5.044052 5.455299 1.774052 0.000000 6.765177 10.235962 4.043873 4.848714 5.354341 5.151304 5.166938 5.104406 2.777000 3.673461 2.160886 5.909401 6.232881 1.096656 6.920917 6.946555 2.163979 8.103175 8.124899 5.355099 8.626224 5.014256 2.525093 4.102346 3.604527 2.517843 3.073339 6.729188 6.449099 0.000000 6.839347 9.949733 4.516589 5.622873 6.527689 6.330052 6.731425 5.714014 3.478476 4.340807 2.137619 6.781749 6.502611 1.095114 6.982995 7.166257 2.149092 7.981155 8.144072 6.756017 8.497530 6.445652 3.714623 4.350739 4.521719 2.375699 2.532330 7.639927 7.197007 1.752014 0.000000 4.913164 4.867953 3.784735 2.314240 4.698409 5.836389 6.283265 2.684904 4.201824 3.145135 5.205921 3.634874 2.137613 6.282224 3.369891 1.081813 6.142862 3.858280 2.138232 5.052462 3.368592 6.624422 4.915430 2.911559 3.768722 5.848409 4.879692 3.363091 4.294830 6.758103 7.123606 0.000000 7.309785 9.080960 4.754547 4.890790 6.797302 7.104481 7.146095 5.462212 3.598643 3.474181 2.820327 6.789276 6.020283 2.179834 6.815781 6.183313 1.095219 7.631151 7.064399 6.823908 7.726229 7.279778 4.170017 3.038127 3.452915 3.767839 2.588632 7.367140 7.449861 3.080218 2.541748 5.884975 0.000000 8.394615 10.718968 5.619743 5.765675 7.185464 7.319085 7.003795 6.416862 4.251721 4.348283 3.523938 7.519396 7.273227 2.174065 8.116525 7.561569 1.094397 9.081581 8.582160 6.991655 9.275556 7.187113 4.394063 4.298111 3.991988 4.304901 3.782605 8.139452 8.219941 2.526583 2.446129 7.177647 1.767422 0.000000 7.383571 9.558509 4.448529 4.132779 5.791806 6.169666 5.756199 4.975851 3.057163 2.757395 2.934944 6.057043 5.893549 2.193810 6.912791 6.097088 1.093156 7.922009 7.211051 5.532891 8.034886 6.112031 3.250939 2.844400 2.256180 3.937656 3.235142 6.560320 6.868073 2.512441 3.075049 5.603478 1.768894 1.759710 0.000000 2.788969 2.862433 5.029759 5.849664 6.598272 7.009516 8.745223 4.743687 6.312671 6.444398 6.661094 5.268954 3.419125 8.168351 2.152698 3.858055 8.757079 1.081594 3.402897 7.748329 2.154110 8.286633 7.105583 6.166072 7.499471 6.538180 6.143719 5.516713 4.775553 8.750608 8.523237 4.939868 8.377491 9.822142 8.767710 0.000000 5.627009 2.878970 5.621676 4.717053 6.836765 7.884856 8.632749 4.680043 6.272390 5.378710 6.962604 5.541611 3.419527 8.130839 3.864162 2.153700 7.965823 3.403446 1.082333 7.376699 2.154006 8.841556 7.132305 4.830838 6.079520 7.496304 6.342646 5.208767 5.851830 8.787191 8.793421 2.469640 7.443921 8.990655 7.601916 4.298855 0.000000 6.227372 8.976082 4.172222 2.867000 2.132114 3.236826 2.154036 3.456024 4.065214 3.701333 5.552267 2.847153 4.730192 6.142546 5.853065 5.130010 6.341437 7.050561 6.453590 1.078095 7.288917 3.160215 3.590579 4.684295 3.524887 5.974291 6.135965 2.692084 3.804889 5.814770 7.185976 4.624510 6.871674 7.111838 5.519567 7.934737 6.975700 0.000000 6.391771 11.053246 4.802234 5.483167 3.136476 2.101420 2.155732 5.203391 4.729426 5.654359 5.570574 4.478411 6.619799 5.955670 7.119786 7.696304 6.944028 8.498511 8.992246 3.144623 9.327498 1.079418 3.761244 6.678174 5.709383 5.292032 6.555049 5.182047 4.650638 5.182376 6.617543 7.639947 7.761436 7.488412 6.622996 9.021761 9.835414 4.173830 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3556950 0.1449865 0.1258292 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= 1.06D-06 NBF= 1027 NBsUse= 1024 1.00D-06 EigRej= 4.81D-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= 1129 1129 1129 1129 1129 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.27519492301 -1817.34104839988 -0.065853476874 -1817.34095367550 0.000094724380 -1817.34151945382 -0.000565778314 -1817.34155665519 -0.000037201372 -1817.34156116495 -0.000004509759 -1817.34156169592 -0.000000530969 -1817.34156173499 -0.000000039075 -1817.34156174044 -0.000000005447 -1817.34156174076 -0.000000000319 -1817.34156174082 -0.000000000064 -1817.34156174081 0.000000000009 -1817.34156174 12 1.811016294253e+03 -8.562009360021e+03 2.790757696342e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6603313144 LenY= 6601968704 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. PT54433.500S Tue Sep 14 10:25:59 2021 GINC-COPERNICIO PAULAPLA 14-Sep-2021 0 Single Point propiconazole_RR CONF214 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.3415617 RMSD=6.043e-09 Dipole=-0.6340833,-0.5739627,-1.5958793 Quadrupole=10.5474342,-15.4623113,4.9148771,-3.6751179,-1.2225325,-1.1795476 PG=C01 [X(C15H17Cl2N3O2)] 0 0.7367475718 -1.305204399 2.3882597615 0 1.4711514624 -5.4736511017 -0.9412863974 0 -0.7635407752 0.6817416007 0.6272835073 0 -0.0388667725 1.035155919 -1.4993412249 0 1.3137325475 2.6430043306 0.4264885468 0 0.9669700913 3.1227184909 1.651613464 0 0.8480159871 4.7584603817 0.0989817717 0 0.3318476256 0.4747439789 -0.249036873 0 -1.7649030898 1.4991999406 -0.0333839839 0 -1.4665018535 1.2083366395 -1.4984280162 0 -3.1282524353 1.0987393905 0.5098560965 0 1.5937050259 1.2347634487 0.2128425765 0 0.6200283769 -1.0277021446 -0.3738235487 0 -4.2843319325 2.0286727444 0.1142218476 0 0.8084327799 -1.881712431 0.7214041594 0 0.7186023935 -1.5925170191 -1.6487808657 0 -4.700627741 1.9610617239 -1.3584009616 0 1.0673713513 -3.2405092701 0.5583115997 0 0.9766895179 -2.9450341169 -1.8436761812 0 1.2302926905 3.6315780107 -0.4837953288 0 1.1457768788 -3.7552598071 -0.7291003128 0 0.7002059745 4.3923231931 1.4033603071 0 -1.5577835511 2.5518928135 0.1922223476 0 -1.9615836778 0.2914322923 -1.8368023563 0 -1.6939378824 2.0319085739 -2.1722275154 0 -3.039629225 1.0921725109 1.6008752695 0 -3.3431430682 0.0690632716 0.2010144457 0 2.3561539206 1.1389340697 -0.5605882328 0 1.9765796416 0.8253903328 1.14378107 0 -4.0240661836 3.0607805541 0.3781730057 0 -5.1471895092 1.7641902914 0.734544829 0 0.5838669265 -0.9515343154 -2.5097730467 0 -4.9260259608 0.9316603391 -1.6567861008 0 -5.598763815 2.5613874395 -1.5335167795 0 -3.9240428687 2.3415948156 -2.0270562855 0 1.2033343906 -3.8790034855 1.4206825762 0 1.0428905924 -3.3551359641 -2.8431152094 0 1.4530767514 3.4832088317 -1.528133707 0 0.3968976896 5.0742308081 2.183199166