Gaussian 16 GINC-DEPAZ09 PAULAPLA Optimization propiconazole_RS CONF318 octanol EM64L-G16RevC.01 19-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-2651869/Gau-11677.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2651869/" chk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/octanol/CONF318 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization propiconazole_RS CONF318 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 1.7324 1.7285 1.3847 1.422 1.4015 1.4189 1.3343 1.4386 1.336 1.3073 1.3106 1.3483 1.5342 1.5286 1.5263 1.5168 1.0992 1.0945 1.0908 1.5264 1.0934 1.095 1.0882 1.0902 1.3944 1.3919 1.522 1.0943 1.0925 1.3873 1.3845 1.0805 1.0908 1.0917 1.091 1.3833 1.081 1.3831 1.0809 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 39 108.654 109.6186 121.6138 109.8474 128.281 102.6125 102.4779 106.7353 109.7448 112.4204 108.1659 109.8945 109.7547 101.7269 108.2429 109.8763 116.5315 110.3211 109.7477 104.1989 109.5208 109.3329 112.1169 112.8846 108.6654 115.068 107.5228 109.1741 108.1917 109.9913 106.5214 110.9968 108.2806 109.0507 111.5586 109.2127 107.6523 123.0757 119.7633 117.1157 115.5324 109.5217 107.3941 109.6298 108.5585 105.7283 121.9267 116.2243 121.845 122.2634 119.5817 118.1548 112.7411 111.5538 110.6187 107.8192 106.6003 107.2224 119.0333 120.2458 120.7204 118.8177 120.1056 121.0768 110.0902 123.0382 126.8644 119.1682 119.9106 120.9203 114.9681 121.7923 123.237 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 37 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 29 5 28 29 5 28 29 15 16 15 16 15 16 4 24 25 4 24 25 4 24 25 14 26 27 14 26 27 14 26 27 17 30 31 17 30 31 17 30 31 1 18 1 18 19 32 19 32 33 34 35 33 34 35 33 34 35 21 36 21 36 21 37 21 37 2 19 2 19 2 18 2 18 -26.2743 -143.2634 94.2867 30.6701 153.9532 -86.2146 9.6899 127.7203 -112.4751 9.0531 -111.0627 129.9751 175.1144 0.4929 -89.9931 32.7786 149.6466 83.5581 -153.6702 -36.8022 -0.6712 -179.7565 -174.8348 6.0799 -0.1701 179.2684 0.52 179.5616 -0.2156 -179.645 55.743 -65.1135 176.0072 -60.3456 178.7978 59.9186 179.7619 58.9054 -59.9739 47.161 -135.3605 165.8841 -16.6374 -75.2833 102.1952 -23.5506 94.8012 -142.0704 -141.0017 -22.6499 100.4785 93.0109 -148.6374 -25.5089 171.8057 51.2004 -63.9829 -74.3809 165.0138 49.8305 51.8929 -68.7124 176.1043 67.3719 -56.986 -171.3455 -172.3898 63.2522 -51.1072 -56.4084 179.2337 64.8742 -0.9115 178.3417 -178.4524 0.8008 -178.0947 1.8346 -0.4684 179.4608 -68.4278 53.0602 172.3183 55.8739 177.3619 -63.38 170.9192 -67.5928 51.6653 178.7241 -1.0119 -0.5693 179.6947 -0.0887 179.9226 179.9812 -0.0076 -179.6789 -0.0233 0.0558 179.7114 179.9966 0.3436 -0.0148 -179.6678 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2163.1777723553 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= 2.34D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.29D-07 NBFU= 599 Berny optimization. local minimum Step number 49 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00006 0.00177 0.00257 0.00354 0.00425 0.00513 0.00610 0.00791 0.01515 0.01665 0.02140 0.02238 0.02256 0.02274 0.02282 0.02300 0.02312 0.02578 0.02636 0.03060 0.03303 0.03625 0.03727 0.03975 0.04119 0.04663 0.04741 0.04815 0.05044 0.05205 0.05529 0.05603 0.05742 0.06585 0.07134 0.07853 0.08066 0.08831 0.08993 0.09333 0.09866 0.10544 0.11244 0.11984 0.12214 0.12653 0.13828 0.14628 0.15339 0.15799 0.15941 0.15979 0.15998 0.16006 0.16008 0.16896 0.18196 0.20706 0.21413 0.21741 0.22391 0.22430 0.22869 0.24233 0.24383 0.24590 0.24967 0.25878 0.26193 0.27466 0.28142 0.28541 0.29885 0.30359 0.30778 0.32265 0.33307 0.33682 0.33967 0.34232 0.34273 0.34404 0.34433 0.34560 0.34588 0.34653 0.34774 0.34899 0.35819 0.35882 0.35889 0.36095 0.36202 0.36534 0.37873 0.38141 0.39344 0.40400 0.41068 0.43516 0.43981 0.45491 0.47430 0.47962 0.48412 0.48942 0.51090 0.53551 0.56751 0.60067 0.62354 -2.59720719e-06 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.33611 3.32876 2.65613 2.73320 2.69237 2.72753 2.57045 2.74212 2.54332 2.49562 2.50456 2.57473 2.90741 2.91000 2.89540 2.87258 2.07368 2.06548 2.06110 2.90150 2.06863 2.07122 2.05350 2.05981 2.64900 2.64247 2.89466 2.07262 2.06938 2.63207 2.62794 2.04394 2.06609 2.06928 2.06811 2.62421 2.04397 2.62363 2.04543 2.03704 2.03981 1.86527 1.89994 2.12120 1.91199 2.24656 1.79346 1.79608 1.84871 1.92179 1.95797 1.87845 1.92268 1.93095 1.77000 1.88595 1.89519 2.05185 1.92250 1.92684 1.81924 1.89401 1.89980 1.95265 1.97291 1.92057 2.00476 1.86136 1.89712 1.89972 1.92713 1.86800 1.94795 1.88171 1.90436 1.93937 1.88655 1.90338 2.15686 2.08215 2.04414 2.01063 1.90581 1.87729 1.91476 1.89619 1.85229 2.13417 2.02143 2.12758 2.13493 2.06731 2.08093 1.96066 1.93827 1.93050 1.88161 1.87030 1.87907 2.07233 2.10130 2.10956 2.06850 2.10567 2.10901 1.92273 2.14265 2.21781 2.07540 2.08896 2.11883 2.00048 2.12717 2.15552 -0.57339 -2.59957 1.52493 0.62474 2.79273 -1.40017 0.26832 2.32366 -1.85287 0.11747 -1.96589 2.22724 3.06707 0.00705 -1.69501 0.43948 2.50443 1.34800 -2.80069 -0.73574 -0.00769 3.13406 -3.06015 0.08160 -0.00432 3.13137 0.00467 -3.13709 -0.00009 -3.13566 0.92342 -1.17761 3.01768 -1.08402 3.09814 1.01024 3.09773 0.99670 -1.09120 0.89093 -2.25959 2.94573 -0.20478 -1.26262 1.87006 -0.44168 1.60147 -2.50189 -2.49280 -0.44966 1.73017 1.56306 -2.67698 -0.49716 2.97911 0.87293 -1.13559 -1.31635 2.86065 0.85213 0.90889 -1.19730 3.07737 1.23335 -0.92998 -2.93278 -2.96486 1.15500 -0.84780 -0.91920 -3.08252 1.19786 0.00559 -3.13868 -3.12726 0.01166 3.14067 0.00517 -0.00927 3.13842 -1.14988 0.95898 3.04430 1.00872 3.11758 -1.08028 3.02652 -1.14780 0.93752 3.13348 -0.00871 -0.00560 3.13540 0.00087 -3.13789 3.13633 -0.00244 3.14024 -0.00339 -0.00076 3.13880 -3.13795 0.00569 0.00080 -3.13874 0.00001 0.00003 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00003 -0.00008 -0.00008 -0.00005 -0.00006 0.00004 0.00001 0.00002 0.00003 -0.00001 -0.00000 0.00000 0.00002 -0.00000 -0.00001 0.00000 -0.00000 0.00004 0.00003 0.00001 -0.00001 -0.00000 0.00004 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00002 0.00000 0.00002 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00002 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00004 -0.00001 -0.00000 0.00001 -0.00003 -0.00000 0.00003 -0.00000 -0.00003 -0.00002 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00002 -0.00003 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00000 -0.00003 -0.00000 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-0.00002 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 3.33612 3.32877 2.65613 2.73320 2.69236 2.72754 2.57045 2.74212 2.54331 2.49562 2.50456 2.57472 2.90741 2.91000 2.89542 2.87259 2.07368 2.06547 2.06110 2.90150 2.06863 2.07122 2.05350 2.05981 2.64900 2.64248 2.89466 2.07262 2.06938 2.63207 2.62794 2.04394 2.06609 2.06928 2.06810 2.62421 2.04397 2.62363 2.04542 2.03704 2.03981 1.86528 1.89994 2.12120 1.91199 2.24657 1.79346 1.79608 1.84870 1.92180 1.95797 1.87843 1.92270 1.93095 1.77002 1.88595 1.89519 2.05184 1.92250 1.92684 1.81926 1.89398 1.89980 1.95266 1.97290 1.92057 2.00477 1.86136 1.89711 1.89972 1.92712 1.86799 1.94796 1.88171 1.90436 1.93938 1.88653 1.90337 2.15686 2.08216 2.04414 2.01062 1.90581 1.87730 1.91475 1.89620 1.85229 2.13416 2.02143 2.12759 2.13493 2.06731 2.08093 1.96065 1.93827 1.93051 1.88161 1.87030 1.87907 2.07231 2.10131 2.10956 2.06850 2.10567 2.10901 1.92273 2.14264 2.21781 2.07539 2.08895 2.11884 2.00048 2.12717 2.15553 -0.57347 -2.59964 1.52487 0.62465 2.79264 -1.40028 0.26855 2.32390 -1.85263 0.11719 -1.96618 2.22696 3.06710 0.00707 -1.69500 0.43952 2.50445 1.34802 -2.80065 -0.73572 -0.00771 3.13406 -3.06017 0.08160 -0.00434 3.13136 0.00467 -3.13711 -0.00007 -3.13567 0.92337 -1.17767 3.01764 -1.08404 3.09810 1.01022 3.09768 0.99664 -1.09124 0.89095 -2.25956 2.94576 -0.20476 -1.26260 1.87007 -0.44145 1.60168 -2.50168 -2.49258 -0.44945 1.73038 1.56330 -2.67676 -0.49693 2.97894 0.87274 -1.13578 -1.31651 2.86048 0.85196 0.90872 -1.19748 3.07719 1.23315 -0.93015 -2.93296 -2.96505 1.15483 -0.84798 -0.91939 -3.08270 1.19768 0.00560 -3.13868 -3.12724 0.01166 3.14066 0.00516 -0.00928 3.13840 -1.14987 0.95899 3.04432 1.00872 3.11758 -1.08028 3.02652 -1.14780 0.93752 3.13347 -0.00871 -0.00560 3.13541 0.00088 -3.13788 3.13634 -0.00242 3.14024 -0.00339 -0.00076 3.13880 -3.13796 0.00569 0.00080 -3.13874 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000015 0.001357 0.000257 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.078344e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.7654 1.7615 1.4056 1.4463 1.4247 1.4433 1.3602 1.4511 1.3459 1.3206 1.3254 1.3625 1.5385 1.5399 1.5322 1.5201 1.0973 1.093 1.0907 1.5354 1.0947 1.096 1.0867 1.09 1.4018 1.3983 1.5318 1.0968 1.0951 1.3928 1.3906 1.0816 1.0933 1.095 1.0944 1.3887 1.0816 1.3884 1.0824 1.078 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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 39 106.8721 108.8585 121.5359 109.5491 128.7185 102.7577 102.908 105.9232 110.1102 112.1836 107.6272 110.1613 110.6352 101.4135 108.0569 108.5864 117.5626 110.1511 110.3999 104.2349 108.5186 108.8502 111.8786 113.0394 110.0408 114.8644 106.648 108.6968 108.8457 110.4162 107.0283 111.6091 107.8142 109.1119 111.1174 108.0914 109.0556 123.5788 119.2986 117.1207 115.2006 109.1949 107.561 109.7077 108.6435 106.1281 122.2787 115.8195 121.9016 122.3223 118.4484 119.2284 112.3377 111.0548 110.6093 107.8081 107.1606 107.663 118.7355 120.3957 120.8688 118.5164 120.6458 120.8376 110.1644 122.7645 127.071 118.9114 119.6886 121.3999 114.619 121.8777 123.5024 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -32.8528 -148.9446 87.3723 35.7952 160.0118 -80.2239 15.3734 133.1361 -106.1616 6.7307 -112.6369 127.6116 175.73 0.4041 -97.117 25.1806 143.4931 77.2348 -160.4676 -42.155 -0.4408 179.5684 -175.3338 4.6754 -0.2473 179.4141 0.2678 -179.7419 -0.0051 -179.6602 52.9079 -67.472 172.9001 -62.1097 177.5104 57.8826 177.4866 57.1067 -62.5211 51.0464 -129.4647 168.7781 -11.733 -72.3426 107.1463 -25.3062 91.7572 -143.3478 -142.827 -25.7636 99.1314 89.5567 -153.3799 -28.4849 170.6905 50.015 -65.0648 -75.4212 163.9033 48.8235 52.0755 -68.6 176.3202 70.6656 -53.2837 -168.0357 -169.8739 66.1768 -48.5752 -52.6663 -176.6156 68.6324 0.3205 -179.833 -179.1787 0.6678 179.9471 0.2964 -0.5313 179.8179 -65.8833 54.9455 174.4258 57.7956 178.6244 -61.8953 173.4068 -65.7643 53.7159 179.5352 -0.4988 -0.3207 179.6453 0.0501 -179.7877 179.6982 -0.1396 179.9225 -0.1941 -0.0434 179.8401 -179.7914 0.326 0.0461 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0470432629 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 5.327685 0.000000 2.945793 6.736493 0.000000 4.512225 6.641391 2.235894 0.000000 4.473464 8.124197 2.805312 2.826824 0.000000 4.546271 8.905993 3.042920 3.813225 1.334306 0.000000 6.507939 10.165912 4.385735 4.101311 2.169265 2.239433 0.000000 3.150498 6.050578 1.384708 1.401492 2.450581 3.250661 4.291453 0.000000 4.087362 7.212516 1.421953 2.324883 3.749956 4.004159 4.843410 2.280118 0.000000 5.045548 7.454637 2.287719 1.418871 3.521740 4.158141 4.320865 2.304931 1.526270 0.000000 4.869316 8.561756 2.381774 3.625845 4.333171 4.150040 4.949315 3.558985 1.516760 2.588093 0.000000 3.457074 6.705097 2.388881 2.378831 1.438636 2.421260 3.567658 1.534245 3.546542 3.441962 4.523759 0.000000 2.738651 4.522912 2.422515 2.399745 3.784756 4.583669 5.751403 1.528590 3.156742 3.327412 4.563938 2.505162 0.000000 6.164853 9.353174 3.773138 4.601164 5.713563 5.578518 6.049149 4.819317 2.567541 3.294707 1.526389 5.919648 5.678357 0.000000 1.732369 3.976770 2.984825 3.707002 4.548069 5.083687 6.638941 2.570458 3.886692 4.466544 5.099228 3.237057 1.394364 6.252371 0.000000 4.001365 3.979121 3.584565 2.723273 4.673810 5.673547 6.475791 2.527113 3.961009 3.719794 5.466643 3.432093 1.391883 6.367269 2.377135 0.000000 7.211334 9.933983 4.521430 4.634373 6.008600 6.069783 5.988265 5.264850 3.209767 3.218087 2.578557 6.335206 6.206196 1.521986 7.038063 6.650945 0.000000 2.655096 2.689212 4.323623 4.818238 5.851600 6.435129 7.959046 3.848616 5.066426 5.594079 6.303875 4.477448 2.431043 7.325859 1.387264 2.761435 8.102253 0.000000 4.497734 2.699080 4.763546 4.100278 5.948385 6.913926 7.818919 3.819362 5.126661 5.011887 6.610293 4.619700 2.431381 7.428357 2.767401 1.384512 7.766807 2.406829 0.000000 5.744632 8.973863 3.719338 3.067213 1.336038 2.185376 1.310628 3.277930 4.299158 3.638739 4.801649 2.497236 4.649078 5.985050 5.625989 5.270821 5.952601 6.888320 6.594820 0.000000 3.951172 1.728497 5.045882 4.960167 6.436520 7.226676 8.465125 4.322163 5.578283 5.806473 6.959000 5.035006 2.794438 7.844768 2.387605 2.382445 8.416574 1.383296 1.383132 7.292162 0.000000 5.823203 10.060374 3.975421 4.398958 2.061835 1.307294 1.348319 4.198370 4.622234 4.539746 4.522429 3.446509 5.643374 5.768652 6.289411 6.610938 6.030606 7.650084 7.917244 2.073484 8.359866 0.000000 4.060737 6.607960 2.071994 2.862412 4.672414 4.980000 5.912756 2.760820 1.099248 2.168674 2.153044 4.208328 3.102358 2.764443 3.671207 3.751790 3.496091 4.644747 4.713466 5.281118 5.081738 5.689258 0.000000 5.761324 8.489720 2.857272 2.061307 3.389108 3.909032 3.618353 2.978516 2.187542 1.094508 2.678193 3.745643 4.233271 3.307412 5.365229 4.668884 2.963701 6.564743 6.002328 3.190126 6.821056 3.975638 3.042800 0.000000 5.737430 7.424495 3.189127 2.056131 4.541224 5.242904 5.245812 3.100468 2.194097 1.090761 3.202120 4.346133 3.765712 3.466078 4.934043 3.812180 3.103536 5.882441 4.969360 4.545482 5.883386 5.578463 2.375235 1.775350 0.000000 4.413764 8.520492 2.528914 4.297783 4.663177 4.267046 5.474568 3.884068 2.120046 3.477319 1.093354 4.758710 4.731513 2.137131 4.966933 5.796828 3.487427 6.139493 6.838616 5.356617 6.971538 4.799439 2.508171 3.675634 4.124599 0.000000 5.283906 9.239859 2.656649 3.709231 3.831009 3.499242 4.066330 3.720013 2.142588 2.767066 1.095036 4.362337 4.979800 2.161442 5.606357 5.914656 2.813943 6.903773 7.160394 4.143718 7.576443 3.627189 3.054191 2.448348 3.553928 1.753700 0.000000 2.811679 6.573829 2.716971 3.333830 2.058169 2.555782 4.195116 2.182922 4.076088 4.299750 4.937096 1.088227 2.756143 6.409520 2.994814 3.864724 7.027015 4.193431 4.858094 3.303055 4.979284 3.774388 4.644115 4.652686 5.217204 4.934384 4.824091 0.000000 4.141426 6.517406 3.317960 2.624409 2.069337 3.254795 3.935643 2.154848 4.328281 3.926748 5.435941 1.090226 2.730160 6.750553 3.579648 3.257400 7.008462 4.613266 4.361347 2.703145 4.925314 4.104508 4.904560 4.239714 4.680089 5.761212 5.279236 1.758512 0.000000 6.101312 8.884097 4.043517 4.911495 6.343902 6.290101 6.933679 5.057033 2.798553 3.669883 2.154898 6.322680 5.638540 1.094270 6.094488 6.244942 2.152408 7.015981 7.152729 6.726060 7.488863 6.637427 2.546305 3.961536 3.638377 2.483222 3.062974 6.756528 7.125120 0.000000 6.722548 10.249457 4.494056 5.545317 6.288083 5.937812 6.439979 5.658820 3.469126 4.274995 2.126154 6.629004 6.571313 1.092528 7.034808 7.359433 2.137408 8.129010 8.417720 6.566920 8.751268 6.024487 3.715571 4.145304 4.526389 2.370887 2.489166 7.031166 7.528554 1.743330 0.000000 4.877253 4.819391 3.856904 2.343307 4.619024 5.742575 6.161602 2.712142 4.012456 3.361169 5.514345 3.581837 2.142368 6.308217 3.363561 1.080515 6.343079 3.841775 2.120417 4.943137 3.353226 6.506930 3.927502 4.218262 3.307695 6.032989 5.867935 4.265237 3.268697 6.273405 7.343805 0.000000 7.082992 9.273124 4.392162 4.071193 5.893807 6.190961 6.037986 4.887866 3.028695 2.686832 2.942483 6.059962 5.702458 2.188546 6.651512 5.947587 1.090771 7.636650 7.027194 5.793988 7.790613 6.240316 3.185281 2.619773 2.259681 3.928959 3.286759 6.838087 6.604108 2.500561 3.064757 5.543082 0.000000 7.497578 10.496075 4.661971 4.657221 5.639666 5.643899 5.264899 5.349438 3.531882 3.318033 2.812191 6.199440 6.491364 2.174648 7.397825 6.985444 1.091707 8.559320 8.202737 5.408459 8.905985 5.391278 4.096005 2.706790 3.407541 3.771899 2.606145 6.935525 6.857675 3.071025 2.541329 6.605239 1.763636 0.000000 8.152528 10.708367 5.556848 5.668378 7.090898 7.113784 6.967825 6.320259 4.216951 4.250664 3.507388 7.422363 7.186189 2.162447 7.980516 7.567779 1.090995 8.981633 8.615489 6.996147 9.258825 7.017698 4.352036 4.007407 3.986764 4.281303 3.774477 8.104067 8.086779 2.516333 2.425592 7.246089 1.749290 1.757096 0.000000 2.767753 2.837853 5.009304 5.790091 6.571551 7.006958 8.706323 4.714927 5.804520 6.499922 6.906440 5.233717 3.406269 7.931837 2.145648 3.842415 8.839635 1.080995 3.388130 7.696522 2.147054 8.269860 5.351498 7.452722 6.825940 6.587338 7.530986 4.767126 5.438208 7.572708 8.651197 4.922767 8.451243 9.324098 9.692364 0.000000 5.578483 2.860847 5.672069 4.698769 6.720002 7.772572 8.472069 4.668501 5.894303 5.585947 7.395377 5.445458 3.404094 8.096302 3.848197 2.141584 8.282082 3.390387 1.080863 7.219170 2.150510 8.701413 5.454562 6.549265 5.376046 7.713759 7.942103 5.779422 5.050426 7.794299 9.126166 2.436579 7.446382 8.730208 9.077366 4.287251 0.000000 6.224686 8.801465 4.205318 2.941195 2.125761 3.211157 2.139256 3.473648 4.650046 3.684605 5.358278 2.826258 4.680314 6.422671 5.810458 5.017410 6.203384 6.967750 6.309983 1.078370 7.167982 3.131528 5.535123 3.298247 4.407079 6.024898 4.806647 3.771894 2.648901 7.100841 7.114959 4.509829 5.870807 5.694195 7.222910 7.861198 6.795184 0.000000 6.442642 10.961054 4.699439 5.364747 3.101880 2.088032 2.139472 5.125196 5.267720 5.336836 4.876657 4.433283 6.560252 6.030202 7.103860 7.593731 6.350200 8.473137 8.890458 3.115062 9.266619 1.079092 6.331752 4.704077 6.363196 5.040607 3.899799 4.628998 5.142962 6.956977 6.093734 7.524592 6.723600 5.646060 7.258927 9.020939 9.705179 4.144414 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 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1.362488 4.289220 4.883011 4.817516 4.922785 3.489656 5.730288 6.261999 6.343295 6.737731 6.565985 7.717039 8.047432 2.102313 8.457297 0.000000 4.089810 6.330010 2.075532 2.850794 4.716048 5.191401 6.001782 2.696994 1.097344 2.170291 2.162813 4.172521 2.921937 2.780393 3.529363 3.469547 3.559367 4.441156 4.395384 5.265563 4.793878 5.905080 0.000000 5.855624 8.442402 2.842651 2.068821 3.550531 4.228603 3.811396 3.005776 2.188686 1.093004 2.714317 3.835650 4.224856 3.389317 5.379133 4.600725 3.080668 6.551291 5.920073 3.265435 6.760433 4.306810 3.054361 0.000000 5.824668 7.270442 3.215862 2.071255 4.655532 5.515106 5.414557 3.110084 2.201184 1.090686 3.215759 4.383209 3.706528 3.489373 4.906509 3.639308 3.174229 5.805461 4.768531 4.597364 5.727614 5.868025 2.390172 1.789220 0.000000 4.490510 8.314580 2.518943 4.318323 4.806737 4.607105 5.618758 3.887959 2.112457 3.485334 1.094674 4.837152 4.646608 2.154447 4.900261 5.632148 3.504158 6.010916 6.630255 5.406944 6.774446 5.116255 2.506442 3.692531 4.132533 0.000000 5.430429 9.152034 2.673261 3.763350 4.101752 3.995802 4.327564 3.796209 2.140137 2.779297 1.096041 4.551290 4.984454 2.175519 5.635369 5.840718 2.802504 6.882715 7.054565 4.293126 7.490607 4.108108 3.057325 2.466022 3.552763 1.761343 0.000000 2.762492 6.670359 2.751084 3.346366 2.061850 2.543285 4.221672 2.180048 4.128321 4.359738 5.065377 1.086664 2.762616 6.526936 2.988161 3.916961 7.186538 4.219813 4.929564 3.333637 5.033475 3.785733 4.593692 4.739844 5.243893 5.021046 5.028896 0.000000 4.138424 6.661334 3.331768 2.598137 2.080727 3.266742 3.984872 2.144000 4.345536 3.950391 5.525048 1.090006 2.761768 6.832168 3.604739 3.350385 7.139158 4.676790 4.479840 2.753407 5.023099 4.139547 4.825791 4.295024 4.665143 5.812038 5.436942 1.772675 0.000000 6.132453 8.407296 4.045493 4.903856 6.505416 6.678399 7.179892 5.021824 2.773811 3.655046 2.160502 6.362648 5.448149 1.096785 5.919313 5.902178 2.163886 6.722257 6.709082 6.816562 7.068085 7.061317 2.527783 3.996661 3.608152 2.517950 3.072972 6.788501 7.110989 0.000000 6.785182 9.879496 4.517322 5.616107 6.568696 6.448741 6.810726 5.702673 3.476261 4.326529 2.138053 6.782790 6.471352 1.095068 6.931367 7.137142 2.148955 7.916792 8.101382 6.777578 8.438360 6.584363 3.716448 4.254677 4.561578 2.378620 2.533348 7.178361 7.646487 1.751966 0.000000 4.913262 4.868130 3.809487 2.307094 4.695083 5.862320 6.267713 2.695797 3.829414 3.206770 5.338109 3.639476 2.136863 6.059497 3.368962 1.081608 6.155718 3.857640 2.138384 5.019896 3.368503 6.638563 3.634098 4.106369 3.072261 5.845328 5.754728 4.309104 3.356077 5.912383 7.107895 0.000000 7.194504 9.042183 4.419720 4.117294 6.078568 6.569813 6.287301 4.926036 3.041951 2.706151 2.927504 6.154282 5.651761 2.194253 6.623747 5.773024 1.093325 7.534072 6.789012 5.901319 7.589045 6.649171 3.254950 2.648442 2.300128 3.932611 3.222901 6.924563 6.653138 2.518963 3.076047 5.324956 0.000000 7.666157 10.373317 4.748289 4.837936 6.010298 6.199259 5.721122 5.509669 3.604891 3.462497 2.827453 6.463791 6.554165 2.179594 7.457365 6.954514 1.095018 8.544771 8.104254 5.717784 8.816117 5.999939 4.185097 2.902994 3.550279 3.773706 2.596631 7.185241 7.101063 3.080161 2.535189 6.551521 1.768251 0.000000 8.250174 10.335480 5.604541 5.751087 7.384255 7.629582 7.381513 6.383099 4.241277 4.309225 3.524342 7.582913 7.110280 2.173527 7.908882 7.347213 1.094395 8.797385 8.290509 7.231022 8.954539 7.600969 4.391448 4.126592 4.032493 4.307096 3.787240 8.252730 8.202898 2.519660 2.451034 7.000824 1.760436 1.767480 0.000000 2.787357 2.861779 5.066306 5.839720 6.607790 7.046818 8.753290 4.744476 5.753790 6.489263 6.829959 5.268809 3.419696 7.761958 2.152762 3.857651 8.740055 1.081623 3.402850 7.741426 2.153973 8.317778 5.183805 7.452335 6.769876 6.479382 7.527689 4.786517 5.492914 7.305308 8.448602 4.939257 8.369002 9.313913 9.521349 0.000000 5.627214 2.879062 5.662295 4.708813 6.835416 7.911106 8.620058 4.690619 5.702420 5.448103 7.171233 5.545735 3.420612 7.734017 3.864274 2.154062 7.985871 3.403409 1.082393 7.349694 2.154015 8.856927 5.114885 6.447919 5.135969 7.475993 7.805792 5.869077 5.194181 7.284467 8.754422 2.470546 7.149066 8.587459 8.677233 4.298742 0.000000 6.211324 8.935347 4.069914 2.807058 2.131580 3.236320 2.154294 3.403413 4.540855 3.574969 5.310901 2.847041 4.680830 6.410271 5.818474 5.072379 6.232780 7.016020 6.400779 1.077954 7.246035 3.159769 5.393762 3.193901 4.299344 5.948375 4.794210 3.817213 2.724711 7.018485 7.154168 4.556427 5.799042 5.831493 7.268966 7.906884 6.919448 0.000000 6.446503 11.087670 4.815946 5.531372 3.135730 2.101155 2.155247 5.234933 5.591915 5.666030 5.374275 4.477135 6.657428 6.653498 7.163536 7.727421 7.007730 8.539835 9.023064 3.144325 9.363264 1.079420 6.621699 5.089776 6.717154 5.458034 4.480868 4.635410 5.172286 7.514839 6.808187 7.665112 7.236788 6.364161 7.987857 9.065666 9.862389 4.173428 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3444776 0.1475018 0.1265197 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= 613 613 613 613 613 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 2136.1201695096 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 -0.0460403923 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 2140.5769770652 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 -0.0464667648 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 2141.8135150221 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 -0.0465494523 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 2141.1714925934 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 -0.0465025260 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 2141.4639280569 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 -0.0464643534 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 2141.8895151988 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 -0.0464560381 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 2141.6610194648 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 -0.0464485938 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 2141.5275303637 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 -0.0464488320 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 2141.5523537767 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 -0.0464483065 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 2141.6179376435 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 -0.0464501572 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 2141.7461609189 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 -0.0464551386 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 2141.8625676873 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 -0.0464591091 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 2141.8878340118 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 -0.0464565690 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 2141.8828330654 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 -0.0464502605 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 2141.8276977600 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 -0.0464427830 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 2141.8721100444 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 -0.0464529757 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 2141.7221895082 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 -0.0464290591 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 2141.7315633826 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 -0.0464173024 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 2141.8740570229 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 -0.0464532018 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 2141.7274540529 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 -0.0464133888 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 2141.9780552951 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 -0.0463672383 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 2141.8775224038 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 -0.0464321471 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 2141.7619716094 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 -0.0464035389 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 2141.7635518201 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 -0.0464084091 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 2141.8006005311 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 -0.0464147659 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 2141.7451730737 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 -0.0463908101 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 2141.7341672164 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 -0.0464179469 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 2141.8209058385 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 -0.0464263899 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 2141.8501624015 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 -0.0464293553 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 2141.8163593868 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 -0.0464493271 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 2141.8091601349 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 -0.0463678279 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 2141.8395013648 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 -0.0464200825 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 2141.7098337754 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 -0.0464005752 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 2141.8298063177 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 -0.0464380780 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 2141.7805167858 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 -0.0464295453 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 2141.7688126466 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 -0.0464152845 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 2141.8023842533 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 -0.0463797559 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 2141.8084249921 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 -0.0464267705 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 2141.9013096757 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 -0.0463842356 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 2141.8220087956 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 -0.0464222160 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 2141.7814343581 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 -0.0464293790 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 2141.9665841868 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 -0.0463623856 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 2141.6963434579 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 -0.0463935258 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 2141.7898177497 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 -0.0464253873 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 2141.8161373865 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 -0.0464011235 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 2141.7485845872 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 -0.0464166310 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 2141.7882427567 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 -0.0464233501 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 2141.7995934400 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 -0.0464252736 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= 2.37D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 8.21D-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= 614 614 614 614 614 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1816.73513687424 -1816.94945986604 -0.214322991802 -1817.23893997362 -0.289480107581 -1817.25348482948 -0.014544855860 -1817.26507056580 -0.011585736322 -1817.26545798045 -0.000387414647 -1817.26550249089 -0.000044510440 -1817.26550542867 -0.000002937780 -1817.26550573120 -0.000000302527 -1817.26550575824 -0.000000027047 -1817.26550576128 -0.000000003038 -1817.26550576160 -0.000000000315 -1817.26550576181 -0.000000000217 -1817.26550576182 -0.000000000007 -1817.26550576185 -0.000000000029 -1817.26550576 15 1.812047171391e+03 -8.602843375260e+03 2.810405891794e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 7.52398726e-01 1.24742608e+00 -1.08662267e+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 -0.004360688 -0.000587598 -0.014831299 0.014782861 -0.002476355 0.000502254 -0.005597931 -0.001871423 -0.013617218 0.000716774 0.009000236 0.013028479 0.011540152 0.001664288 0.005953912 0.001120091 -0.005687931 -0.018076845 -0.013540613 0.003393398 0.006076970 0.011495758 0.007039814 -0.002428623 -0.003805422 -0.010050090 0.004481868 -0.008254959 -0.007610610 0.006432282 -0.001952915 -0.000439826 -0.003251543 0.006571378 0.005030367 -0.002745530 0.000552853 0.000393313 0.001098264 -0.000233834 -0.002906649 -0.001346944 0.002820634 0.000327409 0.004752237 -0.001093285 0.001081037 0.005033668 -0.001555136 -0.000504322 0.004130185 0.002929591 -0.001248309 -0.003776939 0.001015322 0.000298686 0.004857375 0.007264365 0.004923064 0.014643569 -0.007120548 0.001157935 -0.000485522 -0.015870306 -0.000169520 -0.009535854 0.001016933 0.001439216 -0.000364273 0.000295690 0.000907864 -0.001262505 0.001142257 0.000095883 0.000225644 0.001516030 0.000684025 -0.001035771 0.000322413 0.001429462 0.000678589 -0.000382912 -0.001830971 -0.000149446 -0.000428330 -0.001314207 0.001679644 0.001718154 -0.000892572 0.000210917 -0.001410901 -0.000638082 -0.001220872 -0.002270874 0.000203564 -0.000233635 0.001467017 0.000752843 0.000601662 -0.001284379 0.001856735 -0.000439561 -0.001043563 -0.002256014 0.000578896 0.000333990 -0.000177731 -0.000477869 0.001280649 -0.000186116 0.000788131 0.000682030 -0.000648998 -0.000056222 -0.000378348 -0.000181816 -0.000418075 0.018076845 0.005196839 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1817.27045748323 -1817.27046093353 -0.000003450296 -1817.27046095490 -0.000000021376 -1817.27046096717 -0.000000012269 -1817.27046096885 -0.000000001676 -1817.27046096931 -0.000000000465 -1817.27046096915 0.000000000161 -1817.27046096898 0.000000000172 -1817.27046097 8 1.811338244948e+03 -8.559514027954e+03 2.789157579048e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT395384.900S Sun Sep 19 11:15:08 2021 9.11779446e-01 1.53887602e+00 -1.08484976e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1817.270461 5.465E-9 2.512E-5 -9.6266389,4.526317,5.1003219,13.0272988,0.0941505,0.2434883 C01 [X(C15H17Cl2N3O2)] 0.7942894 -1.1060875 1.5880979 0.000010630 0.000000651 -0.000019455 0.000026234 -0.000007158 0.000006273 0.000020042 -0.000013846 0.000017748 -0.000026051 0.000032062 -0.000022496 -0.000051545 0.000093404 0.000017113 -0.000078856 -0.000006693 0.000077271 0.000078448 0.000017309 -0.000053915 0.000042959 -0.000022409 0.000019739 0.000011433 0.000025528 -0.000008972 -0.000015538 -0.000021908 0.000024570 -0.000001389 -0.000004236 -0.000008868 -0.000014571 0.000002994 -0.000011106 -0.000057578 -0.000000601 -0.000014822 -0.000003476 -0.000013968 -0.000022284 -0.000013194 0.000003134 0.000021278 0.000016149 -0.000000609 0.000013290 0.000000033 -0.000002691 0.000007148 0.000042946 -0.000020451 -0.000049618 0.000021046 -0.000009314 0.000005629 -0.000018282 -0.000087310 -0.000068402 -0.000035353 0.000008557 0.000011742 0.000053019 0.000001325 0.000023053 -0.000014329 -0.000008191 -0.000002738 0.000003795 -0.000005033 0.000010572 0.000007656 0.000004412 0.000001872 -0.000006842 0.000010203 -0.000000186 0.000006368 -0.000005780 0.000003644 0.000009376 0.000020852 0.000003277 0.000013246 -0.000011517 -0.000000762 -0.000011856 -0.000001923 0.000001603 -0.000002548 -0.000000016 0.000007388 0.000002002 0.000005144 0.000003254 -0.000011263 0.000004173 -0.000003344 0.000000152 -0.000002851 -0.000001252 -0.000001189 0.000011275 0.000006734 -0.000001297 -0.000001089 0.000012100 -0.000002498 -0.000006692 -0.000004509 0.000007744 0.000009873 0.000006593 -0.000005621 0.000003388 -0.000009163 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-DEPAZ09 PAULAPLA Optimization propiconazole_RS CONF318 octanol EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization propiconazole_RS CONF318 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/octanol/CONF318/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 1.7654 1.7615 1.4056 1.4463 1.4247 1.4433 1.3602 1.4511 1.3459 1.3206 1.3254 1.3625 1.5385 1.5399 1.5322 1.5201 1.0973 1.093 1.0907 1.5354 1.0947 1.096 1.0867 1.09 1.4018 1.3983 1.5318 1.0968 1.0951 1.3928 1.3906 1.0816 1.0933 1.095 1.0944 1.3887 1.0816 1.3884 1.0824 1.078 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 39 106.8721 108.8585 121.5359 109.5491 128.7185 102.7577 102.908 105.9232 110.1102 112.1836 107.6272 110.1613 110.6352 101.4135 108.0569 108.5864 117.5626 110.1511 110.3999 104.2349 108.5186 108.8502 111.8786 113.0394 110.0408 114.8644 106.648 108.6968 108.8457 110.4162 107.0283 111.6091 107.8142 109.1119 111.1174 108.0914 109.0556 123.5788 119.2986 117.1207 115.2006 109.1949 107.561 109.7077 108.6435 106.1281 122.2787 115.8195 121.9016 122.3223 118.4484 119.2284 112.3377 111.0548 110.6093 107.8081 107.1606 107.663 118.7355 120.3957 120.8688 118.5164 120.6458 120.8376 110.1644 122.7645 127.071 118.9114 119.6886 121.3999 114.619 121.8777 123.5024 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -32.8528 -148.9446 87.3723 35.7952 160.0118 -80.2239 15.3734 133.1361 -106.1616 6.7307 -112.6369 127.6116 175.73 0.4041 -97.117 25.1806 143.4931 77.2348 -160.4676 -42.155 -0.4408 179.5684 -175.3338 4.6754 -0.2473 179.4141 0.2678 -179.7419 -0.0051 -179.6602 52.9079 -67.472 172.9001 -62.1097 177.5104 57.8826 177.4866 57.1067 -62.5211 51.0464 -129.4647 168.7781 -11.733 -72.3426 107.1463 -25.3062 91.7572 -143.3478 -142.827 -25.7636 99.1314 89.5567 -153.3799 -28.4849 170.6905 50.015 -65.0648 -75.4212 163.9033 48.8235 52.0755 -68.6 176.3202 70.6656 -53.2837 -168.0357 -169.8739 66.1768 -48.5752 -52.6663 -176.6156 68.6324 0.3205 -179.833 -179.1787 0.6678 179.9471 0.2964 -0.5313 179.8179 -65.8833 54.9455 174.4258 57.7956 178.6244 -61.8953 173.4068 -65.7643 53.7159 179.5352 -0.4988 -0.3207 179.6453 0.0501 -179.7877 179.6982 -0.1396 179.9225 -0.1941 -0.0434 179.8401 -179.7914 0.326 0.0461 -179.8365 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00005 0.00247 0.00298 0.00347 0.00427 0.00462 0.00560 0.00746 0.00810 0.01300 0.01755 0.01763 0.02087 0.02324 0.02368 0.02506 0.02736 0.03004 0.03371 0.03493 0.03510 0.03632 0.03798 0.03835 0.04129 0.04194 0.04465 0.04560 0.04614 0.04888 0.05114 0.05152 0.05765 0.06018 0.07067 0.07152 0.07312 0.07504 0.08371 0.08458 0.09302 0.09883 0.10312 0.10838 0.10874 0.11371 0.11584 0.11684 0.11775 0.11904 0.12041 0.12389 0.13375 0.14534 0.15045 0.15444 0.15628 0.15977 0.17457 0.18278 0.19268 0.19875 0.20105 0.20970 0.21652 0.21848 0.23150 0.23417 0.23728 0.24381 0.25031 0.25277 0.25410 0.26128 0.27857 0.28450 0.28711 0.28891 0.30067 0.30839 0.32240 0.32554 0.32753 0.32911 0.33097 0.33151 0.33259 0.33368 0.33794 0.34042 0.34349 0.34624 0.35222 0.35878 0.36069 0.36289 0.36477 0.36907 0.37222 0.37394 0.37805 0.38105 0.40324 0.42855 0.44315 0.45347 0.46402 0.49719 0.50300 0.52029 0.55414 Angle between NR and scaled steps= 0.06 degrees. Angle between quadratic step and forces= 85.11 degrees. 1 2 3 4 0.07102549 0.00240924 0.00000214 0.00000000 0.00155419 0.00016622 0.00016621 0.00016621 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 3.33611 3.32876 2.65613 2.73320 2.69237 2.72753 2.57045 2.74212 2.54332 2.49562 2.50456 2.57473 2.90741 2.91000 2.89540 2.87258 2.07368 2.06548 2.06110 2.90150 2.06863 2.07122 2.05350 2.05981 2.64900 2.64247 2.89466 2.07262 2.06938 2.63207 2.62794 2.04394 2.06609 2.06928 2.06811 2.62421 2.04397 2.62363 2.04543 2.03704 2.03981 1.86527 1.89994 2.12120 1.91199 2.24656 1.79346 1.79608 1.84871 1.92179 1.95797 1.87845 1.92268 1.93095 1.77000 1.88595 1.89519 2.05185 1.92250 1.92684 1.81924 1.89401 1.89980 1.95265 1.97291 1.92057 2.00476 1.86136 1.89712 1.89972 1.92713 1.86800 1.94795 1.88171 1.90436 1.93937 1.88655 1.90338 2.15686 2.08215 2.04414 2.01063 1.90581 1.87729 1.91476 1.89619 1.85229 2.13417 2.02143 2.12758 2.13493 2.06731 2.08093 1.96066 1.93827 1.93050 1.88161 1.87030 1.87907 2.07233 2.10130 2.10956 2.06850 2.10567 2.10901 1.92273 2.14265 2.21781 2.07540 2.08896 2.11883 2.00048 2.12717 2.15552 -0.57339 -2.59957 1.52493 0.62474 2.79273 -1.40017 0.26832 2.32366 -1.85287 0.11747 -1.96589 2.22724 3.06707 0.00705 -1.69501 0.43948 2.50443 1.34800 -2.80069 -0.73574 -0.00769 3.13406 -3.06015 0.08160 -0.00432 3.13137 0.00467 -3.13709 -0.00009 -3.13566 0.92342 -1.17761 3.01768 -1.08402 3.09814 1.01024 3.09773 0.99670 -1.09120 0.89093 -2.25959 2.94573 -0.20478 -1.26262 1.87006 -0.44168 1.60147 -2.50189 -2.49280 -0.44966 1.73017 1.56306 -2.67698 -0.49716 2.97911 0.87293 -1.13559 -1.31635 2.86065 0.85213 0.90889 -1.19730 3.07737 1.23335 -0.92998 -2.93278 -2.96486 1.15500 -0.84780 -0.91920 -3.08252 1.19786 0.00559 -3.13868 -3.12726 0.01166 3.14067 0.00517 -0.00927 3.13842 -1.14988 0.95898 3.04430 1.00872 3.11758 -1.08028 3.02652 -1.14780 0.93752 3.13348 -0.00871 -0.00560 3.13540 0.00087 -3.13789 3.13633 -0.00244 3.14024 -0.00339 -0.00076 3.13880 -3.13795 0.00569 0.00080 -3.13874 0.00001 0.00003 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00003 -0.00008 -0.00008 -0.00005 -0.00006 0.00004 0.00001 0.00002 0.00003 -0.00001 -0.00000 0.00000 0.00002 -0.00000 -0.00001 0.00000 -0.00000 0.00004 0.00003 0.00001 -0.00001 -0.00000 0.00004 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00002 0.00000 0.00002 0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00002 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00004 -0.00001 -0.00000 0.00001 -0.00003 -0.00000 0.00003 -0.00000 -0.00003 -0.00002 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00002 -0.00003 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00000 -0.00003 -0.00000 -0.00002 0.00001 -0.00001 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0.00129 -0.00109 0.00142 0.00060 0.00135 0.00061 0.00033 -0.00107 -0.00049 -0.00074 0.00135 -0.00145 0.00009 0.00105 -0.00152 0.00061 -0.00122 0.00087 0.00023 -0.00069 0.00068 0.00001 0.00007 -0.00007 -0.00000 0.00023 0.00021 0.00013 -0.00056 0.00012 -0.00017 -0.00015 0.00009 0.00006 -0.00025 0.00021 0.00004 -0.00004 0.00010 -0.00006 -0.00009 -0.00015 0.00024 -0.00003 0.00004 -0.00001 -0.04288 -0.03980 -0.04129 -0.01082 -0.01084 -0.01282 0.08167 0.08041 0.08097 -0.08586 -0.08871 -0.08650 0.00083 0.00091 0.00181 0.00173 0.00137 0.00169 0.00160 0.00125 -0.00117 -0.00041 -0.00104 -0.00028 -0.00038 -0.00029 0.00087 0.00007 -0.00029 -0.00038 -0.01500 -0.01595 -0.01410 -0.01029 -0.01124 -0.00939 -0.01271 -0.01366 -0.01181 -0.00676 -0.00717 -0.00902 -0.00943 -0.00902 -0.00943 0.05738 0.05389 0.05091 0.05194 0.04845 0.04547 0.05813 0.05465 0.05166 -0.03397 -0.03140 -0.03316 -0.02733 -0.02476 -0.02652 -0.03239 -0.02982 -0.03158 -0.02753 -0.02546 -0.02527 -0.02913 -0.02706 -0.02687 -0.02823 -0.02616 -0.02597 -0.00074 -0.00130 -0.00033 -0.00090 0.00030 -0.00001 -0.00008 -0.00038 0.00562 0.00521 0.00522 0.00339 0.00298 0.00299 0.00348 0.00307 0.00308 0.00060 0.00085 0.00114 0.00138 0.00077 0.00049 0.00108 0.00080 -0.00040 -0.00041 -0.00064 -0.00065 -0.00053 -0.00052 -0.00025 -0.00024 -0.00053 0.00003 -0.00093 -0.00110 -0.00298 0.00082 -0.00014 -0.00000 -0.00020 -0.00022 -0.00019 -0.00014 -0.00170 0.00105 0.00685 0.00061 -0.00027 -0.00116 0.00087 -0.00002 0.00008 -0.00005 0.00016 0.00004 -0.00031 0.00015 0.00008 -0.00001 0.00004 0.00011 -0.00004 0.00016 0.00039 0.00005 -0.00008 0.00005 -0.00006 0.00006 0.00003 0.00005 0.00002 -0.00487 -0.00426 -0.00028 0.00002 0.00026 0.00000 0.00004 -0.00431 0.00129 0.00140 -0.00109 0.00283 -0.00034 0.00486 0.00311 -0.00163 -0.00336 0.00008 -0.00234 0.00364 -0.00616 0.00546 0.00329 -0.00474 -0.00125 -0.00288 0.00083 0.00129 -0.00109 0.00143 0.00060 0.00135 0.00061 0.00033 -0.00107 -0.00049 -0.00074 0.00135 -0.00145 0.00009 0.00105 -0.00152 0.00060 -0.00122 0.00087 0.00023 -0.00069 0.00068 0.00001 0.00007 -0.00007 -0.00000 0.00023 0.00021 0.00013 -0.00056 0.00012 -0.00017 -0.00015 0.00009 0.00006 -0.00025 0.00021 0.00004 -0.00004 0.00010 -0.00006 -0.00009 -0.00015 0.00024 -0.00003 0.00004 -0.00001 -0.04271 -0.03971 -0.04122 -0.01115 -0.01096 -0.01291 0.08168 0.08046 0.08103 -0.08576 -0.08852 -0.08655 0.00083 0.00091 0.00181 0.00173 0.00137 0.00169 0.00160 0.00125 -0.00117 -0.00041 -0.00104 -0.00028 -0.00038 -0.00029 0.00087 0.00007 -0.00029 -0.00038 -0.01517 -0.01612 -0.01427 -0.01012 -0.01108 -0.00922 -0.01270 -0.01365 -0.01180 -0.00657 -0.00698 -0.00923 -0.00964 -0.00900 -0.00941 0.05745 0.05389 0.05110 0.05192 0.04836 0.04557 0.05806 0.05450 0.05171 -0.03386 -0.03129 -0.03305 -0.02743 -0.02485 -0.02662 -0.03241 -0.02984 -0.03160 -0.02753 -0.02546 -0.02527 -0.02913 -0.02706 -0.02687 -0.02823 -0.02616 -0.02597 -0.00074 -0.00131 -0.00033 -0.00090 0.00030 -0.00001 -0.00008 -0.00038 0.00562 0.00521 0.00522 0.00339 0.00298 0.00299 0.00348 0.00307 0.00308 0.00060 0.00085 0.00114 0.00138 0.00077 0.00049 0.00108 0.00080 -0.00040 -0.00041 -0.00064 -0.00066 -0.00053 -0.00052 -0.00025 -0.00024 3.33558 3.32879 2.65520 2.73210 2.68940 2.72834 2.57031 2.74211 2.54312 2.49540 2.50437 2.57459 2.90571 2.91106 2.90225 2.87319 2.07341 2.06432 2.06197 2.90148 2.06871 2.07117 2.05365 2.05985 2.64869 2.64262 2.89473 2.07261 2.06942 2.63218 2.62790 2.04410 2.06648 2.06934 2.06803 2.62426 2.04391 2.62369 2.04545 2.03709 2.03982 1.86040 1.89568 2.12092 1.91201 2.24682 1.79346 1.79612 1.84439 1.92308 1.95937 1.87736 1.92551 1.93061 1.77486 1.88906 1.89356 2.04849 1.92258 1.92450 1.82288 1.88785 1.90525 1.95594 1.96817 1.91932 2.00188 1.86219 1.89841 1.89862 1.92855 1.86860 1.94929 1.88232 1.90469 1.93829 1.88606 1.90264 2.15821 2.08071 2.04423 2.01168 1.90429 1.87790 1.91354 1.89706 1.85251 2.13348 2.02211 2.12759 2.13500 2.06725 2.08093 1.96090 1.93848 1.93063 1.88105 1.87043 1.87890 2.07218 2.10139 2.10962 2.06825 2.10588 2.10905 1.92269 2.14275 2.21774 2.07530 2.08881 2.11907 2.00045 2.12721 2.15551 -0.61610 -2.63928 1.48371 0.61359 2.78177 -1.41308 0.35000 2.40412 -1.77184 0.03172 -2.05440 2.14069 3.06789 0.00797 -1.69320 0.44121 2.50580 1.34969 -2.79908 -0.73450 -0.00887 3.13365 -3.06120 0.08132 -0.00470 3.13107 0.00554 -3.13702 -0.00038 -3.13604 0.90825 -1.19373 3.00341 -1.09414 3.08707 1.00102 3.08503 0.98305 -1.10300 0.88436 -2.26657 2.93650 -0.21442 -1.27162 1.86064 -0.38422 1.65535 -2.45079 -2.44088 -0.40130 1.77574 1.62112 -2.62249 -0.44545 2.94525 0.84164 -1.16864 -1.34378 2.83580 0.82551 0.87648 -1.22713 3.04577 1.20582 -0.95544 -2.95805 -2.99399 1.12794 -0.87467 -0.94743 -3.10868 1.17189 0.00486 -3.13998 -3.12759 0.01076 3.14097 0.00517 -0.00935 3.13803 -1.14426 0.96419 3.04952 1.01211 3.12057 -1.07729 3.03000 -1.14473 0.94060 3.13408 -0.00786 -0.00446 3.13679 0.00164 -3.13740 3.13740 -0.00164 3.13984 -0.00380 -0.00140 3.13815 -3.13848 0.00517 0.00055 -3.13898 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000015 0.330362 0.071419 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.939319e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2141.7995934400 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 -0.0464252736 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.383713 0.000000 3.065309 6.778168 0.000000 4.598918 6.694371 2.259271 0.000000 4.462962 8.236249 2.819295 2.867368 0.000000 4.543044 9.023390 3.173581 3.960217 1.360222 0.000000 6.501475 10.300687 4.365666 4.154308 2.190367 2.258224 0.000000 3.203152 6.102003 1.405564 1.424742 2.473261 3.353958 4.322948 0.000000 4.188027 7.081312 1.446347 2.349129 3.862652 4.286083 4.960414 2.290762 0.000000 5.146737 7.383074 2.305767 1.443345 3.650880 4.438283 4.470905 2.332921 1.532180 0.000000 4.978590 8.380075 2.401165 3.672639 4.537865 4.562979 5.164532 3.599912 1.520103 2.610305 0.000000 3.450331 6.810260 2.414489 2.392604 1.451065 2.453668 3.603264 1.538534 3.601655 3.508649 4.648378 0.000000 2.779356 4.562865 2.445690 2.431782 3.823982 4.668087 5.807496 1.539906 3.092017 3.304629 4.510291 2.531459 0.000000 6.245139 9.019516 3.800726 4.656166 5.951990 6.039166 6.359358 4.852902 2.575061 3.331180 1.535409 6.043684 5.578994 0.000000 1.765395 4.012877 3.040708 3.753931 4.571069 5.132992 6.675141 2.593092 3.858129 4.473095 5.067162 3.252961 1.401790 6.163193 0.000000 4.047737 4.016044 3.576053 2.730326 4.754249 5.791498 6.579211 2.536561 3.813161 3.617725 5.320911 3.499778 1.398336 6.141404 2.389040 0.000000 7.335163 9.675921 4.576771 4.733838 6.290457 6.559175 6.355148 5.347583 3.247789 3.292030 2.589728 6.505250 6.173557 1.531786 7.014692 6.493805 0.000000 2.682998 2.719653 4.367464 4.862299 5.897675 6.493901 8.019198 3.874984 4.991694 5.566597 6.207341 4.519727 2.443069 7.138144 1.392829 2.776034 7.988449 0.000000 4.545034 2.730019 4.761478 4.112928 6.041529 7.031847 7.936955 3.837249 4.957824 4.896876 6.420014 4.702124 2.443095 7.120580 2.781886 1.390646 7.530056 2.421766 0.000000 5.735619 9.103022 3.654945 3.047435 1.345867 2.210590 1.325358 3.265223 4.323047 3.686406 4.905605 2.521916 4.679636 6.145583 5.648342 5.350646 6.163718 6.941142 6.696406 0.000000 3.985384 1.761504 5.059693 4.984393 6.507942 7.312995 8.556558 4.340539 5.436813 5.721801 6.787219 5.099894 2.801393 7.553917 2.393357 2.388504 8.202034 1.388670 1.388366 7.373848 0.000000 5.824067 10.192126 4.056841 4.537389 2.094667 1.320628 1.362488 4.289220 4.883011 4.817516 4.922785 3.489656 5.730288 6.261999 6.343295 6.737731 6.565985 7.717039 8.047432 2.102313 8.457297 0.000000 4.089810 6.330010 2.075532 2.850794 4.716048 5.191401 6.001782 2.696994 1.097344 2.170291 2.162813 4.172521 2.921937 2.780393 3.529363 3.469547 3.559367 4.441156 4.395384 5.265563 4.793878 5.905080 0.000000 5.855624 8.442402 2.842651 2.068821 3.550531 4.228603 3.811396 3.005776 2.188686 1.093004 2.714317 3.835650 4.224856 3.389317 5.379133 4.600725 3.080668 6.551291 5.920073 3.265435 6.760433 4.306810 3.054361 0.000000 5.824668 7.270442 3.215862 2.071255 4.655532 5.515106 5.414557 3.110084 2.201184 1.090686 3.215759 4.383209 3.706528 3.489373 4.906509 3.639308 3.174229 5.805461 4.768531 4.597364 5.727614 5.868025 2.390172 1.789220 0.000000 4.490510 8.314580 2.518943 4.318323 4.806737 4.607105 5.618758 3.887959 2.112457 3.485334 1.094674 4.837152 4.646608 2.154447 4.900261 5.632148 3.504158 6.010916 6.630255 5.406944 6.774446 5.116255 2.506442 3.692531 4.132533 0.000000 5.430429 9.152034 2.673261 3.763350 4.101752 3.995802 4.327564 3.796209 2.140137 2.779297 1.096041 4.551290 4.984454 2.175519 5.635369 5.840718 2.802504 6.882715 7.054565 4.293126 7.490607 4.108108 3.057325 2.466022 3.552763 1.761343 0.000000 2.762492 6.670359 2.751084 3.346366 2.061850 2.543285 4.221672 2.180048 4.128321 4.359738 5.065377 1.086664 2.762616 6.526936 2.988161 3.916961 7.186538 4.219813 4.929564 3.333637 5.033475 3.785733 4.593692 4.739844 5.243893 5.021046 5.028896 0.000000 4.138424 6.661334 3.331768 2.598137 2.080727 3.266742 3.984872 2.144000 4.345536 3.950391 5.525048 1.090006 2.761768 6.832168 3.604739 3.350385 7.139158 4.676790 4.479840 2.753407 5.023099 4.139547 4.825791 4.295024 4.665143 5.812038 5.436942 1.772675 0.000000 6.132453 8.407296 4.045493 4.903856 6.505416 6.678399 7.179892 5.021824 2.773811 3.655046 2.160502 6.362648 5.448149 1.096785 5.919313 5.902178 2.163886 6.722257 6.709082 6.816562 7.068085 7.061317 2.527783 3.996661 3.608152 2.517950 3.072972 6.788501 7.110989 0.000000 6.785182 9.879496 4.517322 5.616107 6.568696 6.448741 6.810726 5.702673 3.476261 4.326529 2.138053 6.782790 6.471352 1.095068 6.931367 7.137142 2.148955 7.916792 8.101382 6.777578 8.438360 6.584363 3.716448 4.254677 4.561578 2.378620 2.533348 7.178361 7.646487 1.751966 0.000000 4.913262 4.868130 3.809487 2.307094 4.695083 5.862320 6.267713 2.695797 3.829414 3.206770 5.338109 3.639476 2.136863 6.059497 3.368962 1.081608 6.155718 3.857640 2.138384 5.019896 3.368503 6.638563 3.634098 4.106369 3.072261 5.845328 5.754728 4.309104 3.356077 5.912383 7.107895 0.000000 7.194504 9.042183 4.419720 4.117294 6.078568 6.569813 6.287301 4.926036 3.041951 2.706151 2.927504 6.154282 5.651761 2.194253 6.623747 5.773024 1.093325 7.534072 6.789012 5.901319 7.589045 6.649171 3.254950 2.648442 2.300128 3.932611 3.222901 6.924563 6.653138 2.518963 3.076047 5.324956 0.000000 7.666157 10.373317 4.748289 4.837936 6.010298 6.199259 5.721122 5.509669 3.604891 3.462497 2.827453 6.463791 6.554165 2.179594 7.457365 6.954514 1.095018 8.544771 8.104254 5.717784 8.816117 5.999939 4.185097 2.902994 3.550279 3.773706 2.596631 7.185241 7.101063 3.080161 2.535189 6.551521 1.768251 0.000000 8.250174 10.335480 5.604541 5.751087 7.384255 7.629582 7.381513 6.383099 4.241277 4.309225 3.524342 7.582913 7.110280 2.173527 7.908882 7.347213 1.094395 8.797385 8.290509 7.231022 8.954539 7.600969 4.391448 4.126592 4.032493 4.307096 3.787240 8.252730 8.202898 2.519660 2.451034 7.000824 1.760436 1.767480 0.000000 2.787357 2.861779 5.066306 5.839720 6.607790 7.046818 8.753290 4.744476 5.753790 6.489263 6.829959 5.268809 3.419696 7.761958 2.152762 3.857651 8.740055 1.081623 3.402850 7.741426 2.153973 8.317778 5.183805 7.452335 6.769876 6.479382 7.527689 4.786517 5.492914 7.305308 8.448602 4.939257 8.369002 9.313913 9.521349 0.000000 5.627214 2.879062 5.662295 4.708813 6.835416 7.911106 8.620058 4.690619 5.702420 5.448103 7.171233 5.545735 3.420612 7.734017 3.864274 2.154062 7.985871 3.403409 1.082393 7.349694 2.154015 8.856927 5.114885 6.447919 5.135969 7.475993 7.805792 5.869077 5.194181 7.284467 8.754422 2.470546 7.149066 8.587459 8.677233 4.298742 0.000000 6.211324 8.935347 4.069914 2.807058 2.131580 3.236320 2.154294 3.403413 4.540855 3.574969 5.310901 2.847041 4.680830 6.410271 5.818474 5.072379 6.232780 7.016020 6.400779 1.077954 7.246035 3.159769 5.393762 3.193901 4.299344 5.948375 4.794210 3.817213 2.724711 7.018485 7.154168 4.556427 5.799042 5.831493 7.268966 7.906884 6.919448 0.000000 6.446503 11.087670 4.815946 5.531372 3.135730 2.101155 2.155247 5.234933 5.591915 5.666030 5.374275 4.477135 6.657428 6.653498 7.163536 7.727421 7.007730 8.539835 9.023064 3.144325 9.363264 1.079420 6.621699 5.089776 6.717154 5.458034 4.480868 4.635410 5.172286 7.514839 6.808187 7.665112 7.236788 6.364161 7.987857 9.065666 9.862389 4.173428 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3444776 0.1475018 0.1265197 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= 2.37D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 8.21D-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= 614 614 614 614 614 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.27046096914 -1817.27046097 1 1.811338244991e+03 -8.559514022050e+03 2.789157573100e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12057 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 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= 2.53D+02 6.15D+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= 4.46D+01 8.45D-01. 117 vectors produced by pass 2 Test12= 4.54D-14 1.00D-09 XBig12= 3.44D-01 6.61D-02. 117 vectors produced by pass 3 Test12= 4.54D-14 1.00D-09 XBig12= 2.08D-03 4.21D-03. 117 vectors produced by pass 4 Test12= 4.54D-14 1.00D-09 XBig12= 6.88D-06 2.55D-04. 103 vectors produced by pass 5 Test12= 4.54D-14 1.00D-09 XBig12= 1.57D-08 1.22D-05. 47 vectors produced by pass 6 Test12= 4.54D-14 1.00D-09 XBig12= 2.32D-11 3.66D-07. 3 vectors produced by pass 7 Test12= 4.54D-14 1.00D-09 XBig12= 2.83D-14 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 738 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 296.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 361.927 13.079 233.274 -6.508 -26.955 295.000 386.584 16.085 252.451 -5.816 -35.392 350.194 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT95560.500S Sun Sep 19 12:21:39 2021 9.11779824e-01 1.53887621e+00 -1.08485008e+00 3.61927245e+02 1.30785755e+01 2.33273943e+02 -6.50763286e+00 -2.69554971e+01 2.94999558e+02 -15.0124 -4.3021 -1.6674 0.0007 0.0015 0.0016 11.4123 27.5227 35.3358 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -6.4783 27.3910 35.0795 48.1336 49.6760 65.9905 84.8398 99.7517 126.9658 140.0433 160.2805 171.7176 196.6425 205.2741 240.9288 263.8080 284.5972 300.6066 324.6347 342.6363 365.8947 391.1174 401.8842 438.5969 457.2181 466.2156 512.8741 538.7355 581.4713 643.3636 652.5247 671.9903 681.7282 692.2502 717.5571 746.3799 788.8117 793.3697 822.0882 839.4452 844.2725 873.3383 880.2446 894.0880 898.9149 903.4147 920.5166 945.5684 978.9625 989.4841 1000.4750 1018.2892 1024.4606 1029.4201 1060.9989 1069.3805 1075.1592 1092.3544 1118.2403 1140.2035 1141.6522 1165.4329 1171.0977 1199.3802 1214.5243 1219.5572 1229.8487 1231.9433 1267.3372 1286.7154 1289.7287 1298.5119 1307.8210 1335.2373 1348.0517 1360.9812 1376.9565 1386.1766 1392.2699 1397.5247 1407.4828 1414.5812 1422.8399 1456.7860 1477.2203 1479.5414 1480.4758 1492.6462 1492.7286 1498.1870 1513.5573 1532.0402 1591.4345 1618.4670 3006.7731 3012.3696 3019.4330 3021.5316 3046.4809 3048.4189 3066.6479 3077.5066 3088.9360 3100.6152 3109.9487 3168.6362 3201.4821 3213.6948 3215.4508 3248.0537 3270.1386 3.5679 10.7465 4.5393 3.3451 6.8463 4.9017 3.5221 4.8204 2.3691 6.0037 5.4964 6.5753 6.1579 4.1782 4.1910 4.9941 1.7925 7.8681 2.5590 6.6825 4.7822 1.8700 10.0234 4.1350 2.1982 3.1830 7.7253 5.5410 4.3641 3.8886 3.3164 5.3233 4.3258 3.8358 5.9382 4.7011 1.4514 4.2093 5.1332 2.3365 1.5380 1.5468 2.2409 1.4209 1.4230 1.5850 2.7956 7.1542 4.6388 1.4640 2.0253 3.3250 3.0195 4.0494 2.0813 2.8965 4.4007 2.5249 2.8316 2.1184 2.0046 1.9230 1.7418 2.9596 2.1982 3.1012 1.7375 1.2958 1.2597 2.0296 1.7668 1.1759 6.2813 2.4192 1.1953 1.4434 1.3947 1.3277 2.1349 1.5968 2.6667 1.2949 1.5354 1.3588 1.0654 2.3893 1.0877 1.1929 1.9302 1.0601 1.0838 3.7257 7.5309 6.3488 1.0831 1.0633 1.0383 1.0634 1.0880 1.0678 1.1027 1.1015 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0.000005147 0.000003260 -0.000011264 0.000004172 -0.000003346 0.000000151 -0.000002850 -0.000001252 -0.000001188 0.000011278 0.000006733 -0.000001304 -0.000001088 0.000012099 -0.000002507 -0.000006690 -0.000004516 0.000007749 0.000009874 0.000006599 -0.000005612 0.000003387 -0.000009157 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 19-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/octanol/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction propiconazole_RS CONF318 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 2141.7995934400 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 -0.0464252736 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.383713 0.000000 3.065309 6.778168 0.000000 4.598918 6.694371 2.259271 0.000000 4.462962 8.236249 2.819295 2.867368 0.000000 4.543044 9.023390 3.173581 3.960217 1.360222 0.000000 6.501475 10.300687 4.365666 4.154308 2.190367 2.258224 0.000000 3.203152 6.102003 1.405564 1.424742 2.473261 3.353958 4.322948 0.000000 4.188027 7.081312 1.446347 2.349129 3.862652 4.286083 4.960414 2.290762 0.000000 5.146737 7.383074 2.305767 1.443345 3.650880 4.438283 4.470905 2.332921 1.532180 0.000000 4.978590 8.380075 2.401165 3.672639 4.537865 4.562979 5.164532 3.599912 1.520103 2.610305 0.000000 3.450331 6.810260 2.414489 2.392604 1.451065 2.453668 3.603264 1.538534 3.601655 3.508649 4.648378 0.000000 2.779356 4.562865 2.445690 2.431782 3.823982 4.668087 5.807496 1.539906 3.092017 3.304629 4.510291 2.531459 0.000000 6.245139 9.019516 3.800726 4.656166 5.951990 6.039166 6.359358 4.852902 2.575061 3.331180 1.535409 6.043684 5.578994 0.000000 1.765395 4.012877 3.040708 3.753931 4.571069 5.132992 6.675141 2.593092 3.858129 4.473095 5.067162 3.252961 1.401790 6.163193 0.000000 4.047737 4.016044 3.576053 2.730326 4.754249 5.791498 6.579211 2.536561 3.813161 3.617725 5.320911 3.499778 1.398336 6.141404 2.389040 0.000000 7.335163 9.675921 4.576771 4.733838 6.290457 6.559175 6.355148 5.347583 3.247789 3.292030 2.589728 6.505250 6.173557 1.531786 7.014692 6.493805 0.000000 2.682998 2.719653 4.367464 4.862299 5.897675 6.493901 8.019198 3.874984 4.991694 5.566597 6.207341 4.519727 2.443069 7.138144 1.392829 2.776034 7.988449 0.000000 4.545034 2.730019 4.761478 4.112928 6.041529 7.031847 7.936955 3.837249 4.957824 4.896876 6.420014 4.702124 2.443095 7.120580 2.781886 1.390646 7.530056 2.421766 0.000000 5.735619 9.103022 3.654945 3.047435 1.345867 2.210590 1.325358 3.265223 4.323047 3.686406 4.905605 2.521916 4.679636 6.145583 5.648342 5.350646 6.163718 6.941142 6.696406 0.000000 3.985384 1.761504 5.059693 4.984393 6.507942 7.312995 8.556558 4.340539 5.436813 5.721801 6.787219 5.099894 2.801393 7.553917 2.393357 2.388504 8.202034 1.388670 1.388366 7.373848 0.000000 5.824067 10.192126 4.056841 4.537389 2.094667 1.320628 1.362488 4.289220 4.883011 4.817516 4.922785 3.489656 5.730288 6.261999 6.343295 6.737731 6.565985 7.717039 8.047432 2.102313 8.457297 0.000000 4.089810 6.330010 2.075532 2.850794 4.716048 5.191401 6.001782 2.696994 1.097344 2.170291 2.162813 4.172521 2.921937 2.780393 3.529363 3.469547 3.559367 4.441156 4.395384 5.265563 4.793878 5.905080 0.000000 5.855624 8.442402 2.842651 2.068821 3.550531 4.228603 3.811396 3.005776 2.188686 1.093004 2.714317 3.835650 4.224856 3.389317 5.379133 4.600725 3.080668 6.551291 5.920073 3.265435 6.760433 4.306810 3.054361 0.000000 5.824668 7.270442 3.215862 2.071255 4.655532 5.515106 5.414557 3.110084 2.201184 1.090686 3.215759 4.383209 3.706528 3.489373 4.906509 3.639308 3.174229 5.805461 4.768531 4.597364 5.727614 5.868025 2.390172 1.789220 0.000000 4.490510 8.314580 2.518943 4.318323 4.806737 4.607105 5.618758 3.887959 2.112457 3.485334 1.094674 4.837152 4.646608 2.154447 4.900261 5.632148 3.504158 6.010916 6.630255 5.406944 6.774446 5.116255 2.506442 3.692531 4.132533 0.000000 5.430429 9.152034 2.673261 3.763350 4.101752 3.995802 4.327564 3.796209 2.140137 2.779297 1.096041 4.551290 4.984454 2.175519 5.635369 5.840718 2.802504 6.882715 7.054565 4.293126 7.490607 4.108108 3.057325 2.466022 3.552763 1.761343 0.000000 2.762492 6.670359 2.751084 3.346366 2.061850 2.543285 4.221672 2.180048 4.128321 4.359738 5.065377 1.086664 2.762616 6.526936 2.988161 3.916961 7.186538 4.219813 4.929564 3.333637 5.033475 3.785733 4.593692 4.739844 5.243893 5.021046 5.028896 0.000000 4.138424 6.661334 3.331768 2.598137 2.080727 3.266742 3.984872 2.144000 4.345536 3.950391 5.525048 1.090006 2.761768 6.832168 3.604739 3.350385 7.139158 4.676790 4.479840 2.753407 5.023099 4.139547 4.825791 4.295024 4.665143 5.812038 5.436942 1.772675 0.000000 6.132453 8.407296 4.045493 4.903856 6.505416 6.678399 7.179892 5.021824 2.773811 3.655046 2.160502 6.362648 5.448149 1.096785 5.919313 5.902178 2.163886 6.722257 6.709082 6.816562 7.068085 7.061317 2.527783 3.996661 3.608152 2.517950 3.072972 6.788501 7.110989 0.000000 6.785182 9.879496 4.517322 5.616107 6.568696 6.448741 6.810726 5.702673 3.476261 4.326529 2.138053 6.782790 6.471352 1.095068 6.931367 7.137142 2.148955 7.916792 8.101382 6.777578 8.438360 6.584363 3.716448 4.254677 4.561578 2.378620 2.533348 7.178361 7.646487 1.751966 0.000000 4.913262 4.868130 3.809487 2.307094 4.695083 5.862320 6.267713 2.695797 3.829414 3.206770 5.338109 3.639476 2.136863 6.059497 3.368962 1.081608 6.155718 3.857640 2.138384 5.019896 3.368503 6.638563 3.634098 4.106369 3.072261 5.845328 5.754728 4.309104 3.356077 5.912383 7.107895 0.000000 7.194504 9.042183 4.419720 4.117294 6.078568 6.569813 6.287301 4.926036 3.041951 2.706151 2.927504 6.154282 5.651761 2.194253 6.623747 5.773024 1.093325 7.534072 6.789012 5.901319 7.589045 6.649171 3.254950 2.648442 2.300128 3.932611 3.222901 6.924563 6.653138 2.518963 3.076047 5.324956 0.000000 7.666157 10.373317 4.748289 4.837936 6.010298 6.199259 5.721122 5.509669 3.604891 3.462497 2.827453 6.463791 6.554165 2.179594 7.457365 6.954514 1.095018 8.544771 8.104254 5.717784 8.816117 5.999939 4.185097 2.902994 3.550279 3.773706 2.596631 7.185241 7.101063 3.080161 2.535189 6.551521 1.768251 0.000000 8.250174 10.335480 5.604541 5.751087 7.384255 7.629582 7.381513 6.383099 4.241277 4.309225 3.524342 7.582913 7.110280 2.173527 7.908882 7.347213 1.094395 8.797385 8.290509 7.231022 8.954539 7.600969 4.391448 4.126592 4.032493 4.307096 3.787240 8.252730 8.202898 2.519660 2.451034 7.000824 1.760436 1.767480 0.000000 2.787357 2.861779 5.066306 5.839720 6.607790 7.046818 8.753290 4.744476 5.753790 6.489263 6.829959 5.268809 3.419696 7.761958 2.152762 3.857651 8.740055 1.081623 3.402850 7.741426 2.153973 8.317778 5.183805 7.452335 6.769876 6.479382 7.527689 4.786517 5.492914 7.305308 8.448602 4.939257 8.369002 9.313913 9.521349 0.000000 5.627214 2.879062 5.662295 4.708813 6.835416 7.911106 8.620058 4.690619 5.702420 5.448103 7.171233 5.545735 3.420612 7.734017 3.864274 2.154062 7.985871 3.403409 1.082393 7.349694 2.154015 8.856927 5.114885 6.447919 5.135969 7.475993 7.805792 5.869077 5.194181 7.284467 8.754422 2.470546 7.149066 8.587459 8.677233 4.298742 0.000000 6.211324 8.935347 4.069914 2.807058 2.131580 3.236320 2.154294 3.403413 4.540855 3.574969 5.310901 2.847041 4.680830 6.410271 5.818474 5.072379 6.232780 7.016020 6.400779 1.077954 7.246035 3.159769 5.393762 3.193901 4.299344 5.948375 4.794210 3.817213 2.724711 7.018485 7.154168 4.556427 5.799042 5.831493 7.268966 7.906884 6.919448 0.000000 6.446503 11.087670 4.815946 5.531372 3.135730 2.101155 2.155247 5.234933 5.591915 5.666030 5.374275 4.477135 6.657428 6.653498 7.163536 7.727421 7.007730 8.539835 9.023064 3.144325 9.363264 1.079420 6.621699 5.089776 6.717154 5.458034 4.480868 4.635410 5.172286 7.514839 6.808187 7.665112 7.236788 6.364161 7.987857 9.065666 9.862389 4.173428 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3444776 0.1475018 0.1265197 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= 2.37D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 8.21D-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= 614 614 614 614 614 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.27046096921 -1817.27046096929 -0.000000000075 -1817.27046096910 0.000000000192 -1817.27046097 3 1.811338245049e+03 -8.559514023405e+03 2.789157574398e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT1967.100S Sun Sep 19 12:23:06 2021 GINC-DEPAZ09 PAULAPLA 19-Sep-2021 0 Wavefunction propiconazole_RS CONF318 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.270461 RMSD=2.090e-10 Dipole=0.7942895,-1.1060876,1.588098 Quadrupole=-9.6266362,4.5263158,5.1003204,13.0272973,0.0941515,0.2434879 PG=C01 [X(C15H17Cl2N3O2)] 0 1.1329429001 -0.0099419301 -2.5413720524 0 5.5308218225 -0.8834929266 0.4385503682 0 -1.156742458 -0.3588434848 -0.5334553652 0 -0.9237728189 0.5099780263 1.5390258815 0 -2.0084539408 2.3252793377 -0.397451451 0 -2.7051658958 2.213980359 -1.5603821923 0 -4.0767241543 2.8182953349 0.1287622778 0 -0.3953061149 0.5539370163 0.2166491519 0 -1.5288603149 -1.431332915 0.3627662466 0 -1.7449453269 -0.6692667894 1.6743070701 0 -2.7249913355 -2.1527766854 -0.2368189226 0 -0.6009271696 1.9810888012 -0.3200489404 0 1.1008402196 0.1897095036 0.2306176282 0 -3.1133086766 -3.4582880752 0.4719348133 0 1.8450261669 -0.0756841461 -0.9272976638 0 1.7777497643 0.1240321045 1.4524294298 0 -3.7332914365 -3.2862686673 1.8620425655 0 3.1971931847 -0.4054602283 -0.8737653437 0 3.127465403 -0.1996986721 1.5382363563 0 -2.844182718 2.6801452578 0.5960201969 0 3.8213579093 -0.4648472399 0.3653047572 0 -3.9359209507 2.5218377773 -1.193607539 0 -0.6777687666 -2.1171739656 0.4598676287 0 -2.7848975073 -0.3559451161 1.79673135 0 -1.4172074905 -1.2281517701 2.5517073432 0 -2.4665024514 -2.3781647621 -1.2763834633 0 -3.5761119301 -1.4625897836 -0.2601066759 0 -0.1768147733 2.0902552818 -1.3145588814 0 -0.1011010798 2.6729528011 0.3578970526 0 -2.2326184581 -4.1086761615 0.5376456927 0 -3.8306874287 -3.9814677054 -0.1690212742 0 1.2248392509 0.3279310084 2.3593976469 0 -3.0246631442 -2.8730163763 2.5848350535 0 -4.6015754909 -2.6200585494 1.8258421959 0 -4.0705462651 -4.2502353401 2.2553963567 0 3.7467182278 -0.6111823714 -1.7823953784 0 3.6237174342 -0.2460737606 2.4990469126 0 -2.5150933335 2.8212188156 1.6127712076 0 -4.7534300906 2.5384752938 -1.8982697507 Gaussian 16 19-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/octanol/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum propiconazole_RS CONF318 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 2141.7995934400 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 -0.0464252736 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.383713 0.000000 3.065309 6.778168 0.000000 4.598918 6.694371 2.259271 0.000000 4.462962 8.236249 2.819295 2.867368 0.000000 4.543044 9.023390 3.173581 3.960217 1.360222 0.000000 6.501475 10.300687 4.365666 4.154308 2.190367 2.258224 0.000000 3.203152 6.102003 1.405564 1.424742 2.473261 3.353958 4.322948 0.000000 4.188027 7.081312 1.446347 2.349129 3.862652 4.286083 4.960414 2.290762 0.000000 5.146737 7.383074 2.305767 1.443345 3.650880 4.438283 4.470905 2.332921 1.532180 0.000000 4.978590 8.380075 2.401165 3.672639 4.537865 4.562979 5.164532 3.599912 1.520103 2.610305 0.000000 3.450331 6.810260 2.414489 2.392604 1.451065 2.453668 3.603264 1.538534 3.601655 3.508649 4.648378 0.000000 2.779356 4.562865 2.445690 2.431782 3.823982 4.668087 5.807496 1.539906 3.092017 3.304629 4.510291 2.531459 0.000000 6.245139 9.019516 3.800726 4.656166 5.951990 6.039166 6.359358 4.852902 2.575061 3.331180 1.535409 6.043684 5.578994 0.000000 1.765395 4.012877 3.040708 3.753931 4.571069 5.132992 6.675141 2.593092 3.858129 4.473095 5.067162 3.252961 1.401790 6.163193 0.000000 4.047737 4.016044 3.576053 2.730326 4.754249 5.791498 6.579211 2.536561 3.813161 3.617725 5.320911 3.499778 1.398336 6.141404 2.389040 0.000000 7.335163 9.675921 4.576771 4.733838 6.290457 6.559175 6.355148 5.347583 3.247789 3.292030 2.589728 6.505250 6.173557 1.531786 7.014692 6.493805 0.000000 2.682998 2.719653 4.367464 4.862299 5.897675 6.493901 8.019198 3.874984 4.991694 5.566597 6.207341 4.519727 2.443069 7.138144 1.392829 2.776034 7.988449 0.000000 4.545034 2.730019 4.761478 4.112928 6.041529 7.031847 7.936955 3.837249 4.957824 4.896876 6.420014 4.702124 2.443095 7.120580 2.781886 1.390646 7.530056 2.421766 0.000000 5.735619 9.103022 3.654945 3.047435 1.345867 2.210590 1.325358 3.265223 4.323047 3.686406 4.905605 2.521916 4.679636 6.145583 5.648342 5.350646 6.163718 6.941142 6.696406 0.000000 3.985384 1.761504 5.059693 4.984393 6.507942 7.312995 8.556558 4.340539 5.436813 5.721801 6.787219 5.099894 2.801393 7.553917 2.393357 2.388504 8.202034 1.388670 1.388366 7.373848 0.000000 5.824067 10.192126 4.056841 4.537389 2.094667 1.320628 1.362488 4.289220 4.883011 4.817516 4.922785 3.489656 5.730288 6.261999 6.343295 6.737731 6.565985 7.717039 8.047432 2.102313 8.457297 0.000000 4.089810 6.330010 2.075532 2.850794 4.716048 5.191401 6.001782 2.696994 1.097344 2.170291 2.162813 4.172521 2.921937 2.780393 3.529363 3.469547 3.559367 4.441156 4.395384 5.265563 4.793878 5.905080 0.000000 5.855624 8.442402 2.842651 2.068821 3.550531 4.228603 3.811396 3.005776 2.188686 1.093004 2.714317 3.835650 4.224856 3.389317 5.379133 4.600725 3.080668 6.551291 5.920073 3.265435 6.760433 4.306810 3.054361 0.000000 5.824668 7.270442 3.215862 2.071255 4.655532 5.515106 5.414557 3.110084 2.201184 1.090686 3.215759 4.383209 3.706528 3.489373 4.906509 3.639308 3.174229 5.805461 4.768531 4.597364 5.727614 5.868025 2.390172 1.789220 0.000000 4.490510 8.314580 2.518943 4.318323 4.806737 4.607105 5.618758 3.887959 2.112457 3.485334 1.094674 4.837152 4.646608 2.154447 4.900261 5.632148 3.504158 6.010916 6.630255 5.406944 6.774446 5.116255 2.506442 3.692531 4.132533 0.000000 5.430429 9.152034 2.673261 3.763350 4.101752 3.995802 4.327564 3.796209 2.140137 2.779297 1.096041 4.551290 4.984454 2.175519 5.635369 5.840718 2.802504 6.882715 7.054565 4.293126 7.490607 4.108108 3.057325 2.466022 3.552763 1.761343 0.000000 2.762492 6.670359 2.751084 3.346366 2.061850 2.543285 4.221672 2.180048 4.128321 4.359738 5.065377 1.086664 2.762616 6.526936 2.988161 3.916961 7.186538 4.219813 4.929564 3.333637 5.033475 3.785733 4.593692 4.739844 5.243893 5.021046 5.028896 0.000000 4.138424 6.661334 3.331768 2.598137 2.080727 3.266742 3.984872 2.144000 4.345536 3.950391 5.525048 1.090006 2.761768 6.832168 3.604739 3.350385 7.139158 4.676790 4.479840 2.753407 5.023099 4.139547 4.825791 4.295024 4.665143 5.812038 5.436942 1.772675 0.000000 6.132453 8.407296 4.045493 4.903856 6.505416 6.678399 7.179892 5.021824 2.773811 3.655046 2.160502 6.362648 5.448149 1.096785 5.919313 5.902178 2.163886 6.722257 6.709082 6.816562 7.068085 7.061317 2.527783 3.996661 3.608152 2.517950 3.072972 6.788501 7.110989 0.000000 6.785182 9.879496 4.517322 5.616107 6.568696 6.448741 6.810726 5.702673 3.476261 4.326529 2.138053 6.782790 6.471352 1.095068 6.931367 7.137142 2.148955 7.916792 8.101382 6.777578 8.438360 6.584363 3.716448 4.254677 4.561578 2.378620 2.533348 7.178361 7.646487 1.751966 0.000000 4.913262 4.868130 3.809487 2.307094 4.695083 5.862320 6.267713 2.695797 3.829414 3.206770 5.338109 3.639476 2.136863 6.059497 3.368962 1.081608 6.155718 3.857640 2.138384 5.019896 3.368503 6.638563 3.634098 4.106369 3.072261 5.845328 5.754728 4.309104 3.356077 5.912383 7.107895 0.000000 7.194504 9.042183 4.419720 4.117294 6.078568 6.569813 6.287301 4.926036 3.041951 2.706151 2.927504 6.154282 5.651761 2.194253 6.623747 5.773024 1.093325 7.534072 6.789012 5.901319 7.589045 6.649171 3.254950 2.648442 2.300128 3.932611 3.222901 6.924563 6.653138 2.518963 3.076047 5.324956 0.000000 7.666157 10.373317 4.748289 4.837936 6.010298 6.199259 5.721122 5.509669 3.604891 3.462497 2.827453 6.463791 6.554165 2.179594 7.457365 6.954514 1.095018 8.544771 8.104254 5.717784 8.816117 5.999939 4.185097 2.902994 3.550279 3.773706 2.596631 7.185241 7.101063 3.080161 2.535189 6.551521 1.768251 0.000000 8.250174 10.335480 5.604541 5.751087 7.384255 7.629582 7.381513 6.383099 4.241277 4.309225 3.524342 7.582913 7.110280 2.173527 7.908882 7.347213 1.094395 8.797385 8.290509 7.231022 8.954539 7.600969 4.391448 4.126592 4.032493 4.307096 3.787240 8.252730 8.202898 2.519660 2.451034 7.000824 1.760436 1.767480 0.000000 2.787357 2.861779 5.066306 5.839720 6.607790 7.046818 8.753290 4.744476 5.753790 6.489263 6.829959 5.268809 3.419696 7.761958 2.152762 3.857651 8.740055 1.081623 3.402850 7.741426 2.153973 8.317778 5.183805 7.452335 6.769876 6.479382 7.527689 4.786517 5.492914 7.305308 8.448602 4.939257 8.369002 9.313913 9.521349 0.000000 5.627214 2.879062 5.662295 4.708813 6.835416 7.911106 8.620058 4.690619 5.702420 5.448103 7.171233 5.545735 3.420612 7.734017 3.864274 2.154062 7.985871 3.403409 1.082393 7.349694 2.154015 8.856927 5.114885 6.447919 5.135969 7.475993 7.805792 5.869077 5.194181 7.284467 8.754422 2.470546 7.149066 8.587459 8.677233 4.298742 0.000000 6.211324 8.935347 4.069914 2.807058 2.131580 3.236320 2.154294 3.403413 4.540855 3.574969 5.310901 2.847041 4.680830 6.410271 5.818474 5.072379 6.232780 7.016020 6.400779 1.077954 7.246035 3.159769 5.393762 3.193901 4.299344 5.948375 4.794210 3.817213 2.724711 7.018485 7.154168 4.556427 5.799042 5.831493 7.268966 7.906884 6.919448 0.000000 6.446503 11.087670 4.815946 5.531372 3.135730 2.101155 2.155247 5.234933 5.591915 5.666030 5.374275 4.477135 6.657428 6.653498 7.163536 7.727421 7.007730 8.539835 9.023064 3.144325 9.363264 1.079420 6.621699 5.089776 6.717154 5.458034 4.480868 4.635410 5.172286 7.514839 6.808187 7.665112 7.236788 6.364161 7.987857 9.065666 9.862389 4.173428 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3444776 0.1475018 0.1265197 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= 2.37D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 8.21D-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= 614 614 614 614 614 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.27046096922 -1817.27046096914 0.000000000078 -1817.27046096909 0.000000000045 -1817.27046097 3 1.811338245049e+03 -8.559514023405e+03 2.789157574398e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 5.0142 247.27 0.0040 0.000 88 90 -0.41347 89 90 0.16354 89 91 0.52488 -1817.08619345 2 Singlet-A 5.4868 225.97 0.1669 0.000 88 90 0.12011 88 91 0.26691 89 90 0.60712 89 91 -0.15255 3 Singlet-A 5.6431 219.71 0.0057 0.000 85 90 0.21508 86 90 0.41608 87 90 0.49667 88 91 0.12876 4 Singlet-A 5.7484 215.68 0.0257 0.000 85 91 0.18033 86 91 0.41945 87 91 0.50744 89 91 -0.10005 5 Singlet-A 5.7899 214.14 0.0028 0.000 89 92 0.55412 89 93 -0.41057 6 Singlet-A 5.8151 213.21 0.0040 0.000 85 90 -0.30155 86 90 0.52351 87 90 -0.31273 88 90 0.14614 7 Singlet-A 5.9371 208.83 0.1486 0.000 85 90 0.43121 86 91 0.34853 87 90 -0.19038 87 91 -0.13611 88 90 0.27746 89 91 0.19946 8 Singlet-A 5.9406 208.71 0.0748 0.000 85 90 -0.27642 85 91 -0.19220 86 91 0.38591 87 90 0.14526 87 91 -0.32424 88 90 -0.10322 88 91 0.27867 9 Singlet-A 6.0224 205.87 0.1304 0.000 85 91 0.44048 86 91 -0.10234 88 90 0.26320 88 91 0.33872 88 92 -0.10275 89 90 -0.14176 89 91 0.22359 10 Singlet-A 6.0567 204.70 0.0252 0.000 85 91 0.10168 87 92 0.11937 88 92 0.51341 88 93 -0.39615 PT43977.300S Sun Sep 19 12:53:48 2021 GINC-DEPAZ09 PAULAPLA 19-Sep-2021 0 Electronic spectrum propiconazole_RS CONF318 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.270461 RMSD=2.225e-10 PG=C01 [X(C15H17Cl2N3O2)] 0 1.1329429001 -0.0099419301 -2.5413720524 0 5.5308218225 -0.8834929266 0.4385503682 0 -1.156742458 -0.3588434848 -0.5334553652 0 -0.9237728189 0.5099780263 1.5390258815 0 -2.0084539408 2.3252793377 -0.397451451 0 -2.7051658958 2.213980359 -1.5603821923 0 -4.0767241543 2.8182953349 0.1287622778 0 -0.3953061149 0.5539370163 0.2166491519 0 -1.5288603149 -1.431332915 0.3627662466 0 -1.7449453269 -0.6692667894 1.6743070701 0 -2.7249913355 -2.1527766854 -0.2368189226 0 -0.6009271696 1.9810888012 -0.3200489404 0 1.1008402196 0.1897095036 0.2306176282 0 -3.1133086766 -3.4582880752 0.4719348133 0 1.8450261669 -0.0756841461 -0.9272976638 0 1.7777497643 0.1240321045 1.4524294298 0 -3.7332914365 -3.2862686673 1.8620425655 0 3.1971931847 -0.4054602283 -0.8737653437 0 3.127465403 -0.1996986721 1.5382363563 0 -2.844182718 2.6801452578 0.5960201969 0 3.8213579093 -0.4648472399 0.3653047572 0 -3.9359209507 2.5218377773 -1.193607539 0 -0.6777687666 -2.1171739656 0.4598676287 0 -2.7848975073 -0.3559451161 1.79673135 0 -1.4172074905 -1.2281517701 2.5517073432 0 -2.4665024514 -2.3781647621 -1.2763834633 0 -3.5761119301 -1.4625897836 -0.2601066759 0 -0.1768147733 2.0902552818 -1.3145588814 0 -0.1011010798 2.6729528011 0.3578970526 0 -2.2326184581 -4.1086761615 0.5376456927 0 -3.8306874287 -3.9814677054 -0.1690212742 0 1.2248392509 0.3279310084 2.3593976469 0 -3.0246631442 -2.8730163763 2.5848350535 0 -4.6015754909 -2.6200585494 1.8258421959 0 -4.0705462651 -4.2502353401 2.2553963567 0 3.7467182278 -0.6111823714 -1.7823953784 0 3.6237174342 -0.2460737606 2.4990469126 0 -2.5150933335 2.8212188156 1.6127712076 0 -4.7534300906 2.5384752938 -1.8982697507 Gaussian 16 19-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/octanol/CONF #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point propiconazole_RS CONF318 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 2141.7995934400 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 -0.0464252736 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.383713 0.000000 3.065309 6.778168 0.000000 4.598918 6.694371 2.259271 0.000000 4.462962 8.236249 2.819295 2.867368 0.000000 4.543044 9.023390 3.173581 3.960217 1.360222 0.000000 6.501475 10.300687 4.365666 4.154308 2.190367 2.258224 0.000000 3.203152 6.102003 1.405564 1.424742 2.473261 3.353958 4.322948 0.000000 4.188027 7.081312 1.446347 2.349129 3.862652 4.286083 4.960414 2.290762 0.000000 5.146737 7.383074 2.305767 1.443345 3.650880 4.438283 4.470905 2.332921 1.532180 0.000000 4.978590 8.380075 2.401165 3.672639 4.537865 4.562979 5.164532 3.599912 1.520103 2.610305 0.000000 3.450331 6.810260 2.414489 2.392604 1.451065 2.453668 3.603264 1.538534 3.601655 3.508649 4.648378 0.000000 2.779356 4.562865 2.445690 2.431782 3.823982 4.668087 5.807496 1.539906 3.092017 3.304629 4.510291 2.531459 0.000000 6.245139 9.019516 3.800726 4.656166 5.951990 6.039166 6.359358 4.852902 2.575061 3.331180 1.535409 6.043684 5.578994 0.000000 1.765395 4.012877 3.040708 3.753931 4.571069 5.132992 6.675141 2.593092 3.858129 4.473095 5.067162 3.252961 1.401790 6.163193 0.000000 4.047737 4.016044 3.576053 2.730326 4.754249 5.791498 6.579211 2.536561 3.813161 3.617725 5.320911 3.499778 1.398336 6.141404 2.389040 0.000000 7.335163 9.675921 4.576771 4.733838 6.290457 6.559175 6.355148 5.347583 3.247789 3.292030 2.589728 6.505250 6.173557 1.531786 7.014692 6.493805 0.000000 2.682998 2.719653 4.367464 4.862299 5.897675 6.493901 8.019198 3.874984 4.991694 5.566597 6.207341 4.519727 2.443069 7.138144 1.392829 2.776034 7.988449 0.000000 4.545034 2.730019 4.761478 4.112928 6.041529 7.031847 7.936955 3.837249 4.957824 4.896876 6.420014 4.702124 2.443095 7.120580 2.781886 1.390646 7.530056 2.421766 0.000000 5.735619 9.103022 3.654945 3.047435 1.345867 2.210590 1.325358 3.265223 4.323047 3.686406 4.905605 2.521916 4.679636 6.145583 5.648342 5.350646 6.163718 6.941142 6.696406 0.000000 3.985384 1.761504 5.059693 4.984393 6.507942 7.312995 8.556558 4.340539 5.436813 5.721801 6.787219 5.099894 2.801393 7.553917 2.393357 2.388504 8.202034 1.388670 1.388366 7.373848 0.000000 5.824067 10.192126 4.056841 4.537389 2.094667 1.320628 1.362488 4.289220 4.883011 4.817516 4.922785 3.489656 5.730288 6.261999 6.343295 6.737731 6.565985 7.717039 8.047432 2.102313 8.457297 0.000000 4.089810 6.330010 2.075532 2.850794 4.716048 5.191401 6.001782 2.696994 1.097344 2.170291 2.162813 4.172521 2.921937 2.780393 3.529363 3.469547 3.559367 4.441156 4.395384 5.265563 4.793878 5.905080 0.000000 5.855624 8.442402 2.842651 2.068821 3.550531 4.228603 3.811396 3.005776 2.188686 1.093004 2.714317 3.835650 4.224856 3.389317 5.379133 4.600725 3.080668 6.551291 5.920073 3.265435 6.760433 4.306810 3.054361 0.000000 5.824668 7.270442 3.215862 2.071255 4.655532 5.515106 5.414557 3.110084 2.201184 1.090686 3.215759 4.383209 3.706528 3.489373 4.906509 3.639308 3.174229 5.805461 4.768531 4.597364 5.727614 5.868025 2.390172 1.789220 0.000000 4.490510 8.314580 2.518943 4.318323 4.806737 4.607105 5.618758 3.887959 2.112457 3.485334 1.094674 4.837152 4.646608 2.154447 4.900261 5.632148 3.504158 6.010916 6.630255 5.406944 6.774446 5.116255 2.506442 3.692531 4.132533 0.000000 5.430429 9.152034 2.673261 3.763350 4.101752 3.995802 4.327564 3.796209 2.140137 2.779297 1.096041 4.551290 4.984454 2.175519 5.635369 5.840718 2.802504 6.882715 7.054565 4.293126 7.490607 4.108108 3.057325 2.466022 3.552763 1.761343 0.000000 2.762492 6.670359 2.751084 3.346366 2.061850 2.543285 4.221672 2.180048 4.128321 4.359738 5.065377 1.086664 2.762616 6.526936 2.988161 3.916961 7.186538 4.219813 4.929564 3.333637 5.033475 3.785733 4.593692 4.739844 5.243893 5.021046 5.028896 0.000000 4.138424 6.661334 3.331768 2.598137 2.080727 3.266742 3.984872 2.144000 4.345536 3.950391 5.525048 1.090006 2.761768 6.832168 3.604739 3.350385 7.139158 4.676790 4.479840 2.753407 5.023099 4.139547 4.825791 4.295024 4.665143 5.812038 5.436942 1.772675 0.000000 6.132453 8.407296 4.045493 4.903856 6.505416 6.678399 7.179892 5.021824 2.773811 3.655046 2.160502 6.362648 5.448149 1.096785 5.919313 5.902178 2.163886 6.722257 6.709082 6.816562 7.068085 7.061317 2.527783 3.996661 3.608152 2.517950 3.072972 6.788501 7.110989 0.000000 6.785182 9.879496 4.517322 5.616107 6.568696 6.448741 6.810726 5.702673 3.476261 4.326529 2.138053 6.782790 6.471352 1.095068 6.931367 7.137142 2.148955 7.916792 8.101382 6.777578 8.438360 6.584363 3.716448 4.254677 4.561578 2.378620 2.533348 7.178361 7.646487 1.751966 0.000000 4.913262 4.868130 3.809487 2.307094 4.695083 5.862320 6.267713 2.695797 3.829414 3.206770 5.338109 3.639476 2.136863 6.059497 3.368962 1.081608 6.155718 3.857640 2.138384 5.019896 3.368503 6.638563 3.634098 4.106369 3.072261 5.845328 5.754728 4.309104 3.356077 5.912383 7.107895 0.000000 7.194504 9.042183 4.419720 4.117294 6.078568 6.569813 6.287301 4.926036 3.041951 2.706151 2.927504 6.154282 5.651761 2.194253 6.623747 5.773024 1.093325 7.534072 6.789012 5.901319 7.589045 6.649171 3.254950 2.648442 2.300128 3.932611 3.222901 6.924563 6.653138 2.518963 3.076047 5.324956 0.000000 7.666157 10.373317 4.748289 4.837936 6.010298 6.199259 5.721122 5.509669 3.604891 3.462497 2.827453 6.463791 6.554165 2.179594 7.457365 6.954514 1.095018 8.544771 8.104254 5.717784 8.816117 5.999939 4.185097 2.902994 3.550279 3.773706 2.596631 7.185241 7.101063 3.080161 2.535189 6.551521 1.768251 0.000000 8.250174 10.335480 5.604541 5.751087 7.384255 7.629582 7.381513 6.383099 4.241277 4.309225 3.524342 7.582913 7.110280 2.173527 7.908882 7.347213 1.094395 8.797385 8.290509 7.231022 8.954539 7.600969 4.391448 4.126592 4.032493 4.307096 3.787240 8.252730 8.202898 2.519660 2.451034 7.000824 1.760436 1.767480 0.000000 2.787357 2.861779 5.066306 5.839720 6.607790 7.046818 8.753290 4.744476 5.753790 6.489263 6.829959 5.268809 3.419696 7.761958 2.152762 3.857651 8.740055 1.081623 3.402850 7.741426 2.153973 8.317778 5.183805 7.452335 6.769876 6.479382 7.527689 4.786517 5.492914 7.305308 8.448602 4.939257 8.369002 9.313913 9.521349 0.000000 5.627214 2.879062 5.662295 4.708813 6.835416 7.911106 8.620058 4.690619 5.702420 5.448103 7.171233 5.545735 3.420612 7.734017 3.864274 2.154062 7.985871 3.403409 1.082393 7.349694 2.154015 8.856927 5.114885 6.447919 5.135969 7.475993 7.805792 5.869077 5.194181 7.284467 8.754422 2.470546 7.149066 8.587459 8.677233 4.298742 0.000000 6.211324 8.935347 4.069914 2.807058 2.131580 3.236320 2.154294 3.403413 4.540855 3.574969 5.310901 2.847041 4.680830 6.410271 5.818474 5.072379 6.232780 7.016020 6.400779 1.077954 7.246035 3.159769 5.393762 3.193901 4.299344 5.948375 4.794210 3.817213 2.724711 7.018485 7.154168 4.556427 5.799042 5.831493 7.268966 7.906884 6.919448 0.000000 6.446503 11.087670 4.815946 5.531372 3.135730 2.101155 2.155247 5.234933 5.591915 5.666030 5.374275 4.477135 6.657428 6.653498 7.163536 7.727421 7.007730 8.539835 9.023064 3.144325 9.363264 1.079420 6.621699 5.089776 6.717154 5.458034 4.480868 4.635410 5.172286 7.514839 6.808187 7.665112 7.236788 6.364161 7.987857 9.065666 9.862389 4.173428 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3444776 0.1475018 0.1265197 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= 1.05D-06 NBF= 1027 NBsUse= 1024 1.00D-06 EigRej= 5.03D-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 -1817.27497874944 -1817.34084703638 -0.065868286933 -1817.34075747993 0.000089556449 -1817.34131483849 -0.000557358563 -1817.34135116965 -0.000036331156 -1817.34135540266 -0.000004233009 -1817.34135588832 -0.000000485663 -1817.34135592311 -0.000000034789 -1817.34135592823 -0.000000005122 -1817.34135592889 -0.000000000657 -1817.34135592886 0.000000000030 -1817.34135592910 -0.000000000244 -1817.34135593 12 1.811018681186e+03 -8.559638094366e+03 2.789530314262e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244007872 LenY= 4242663432 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT38345.300S Sun Sep 19 13:20:31 2021 GINC-DEPAZ09 PAULAPLA 19-Sep-2021 0 Single Point propiconazole_RS CONF318 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.3413559 RMSD=6.341e-09 Dipole=0.7734329,-1.064679,1.5603716 Quadrupole=-9.7156808,4.6283689,5.0873119,12.8298994,0.1265201,0.3984233 PG=C01 [X(C15H17Cl2N3O2)] 0 1.1329429001 -0.0099419301 -2.5413720524 0 5.5308218225 -0.8834929266 0.4385503682 0 -1.156742458 -0.3588434848 -0.5334553652 0 -0.9237728189 0.5099780263 1.5390258815 0 -2.0084539408 2.3252793377 -0.397451451 0 -2.7051658958 2.213980359 -1.5603821923 0 -4.0767241543 2.8182953349 0.1287622778 0 -0.3953061149 0.5539370163 0.2166491519 0 -1.5288603149 -1.431332915 0.3627662466 0 -1.7449453269 -0.6692667894 1.6743070701 0 -2.7249913355 -2.1527766854 -0.2368189226 0 -0.6009271696 1.9810888012 -0.3200489404 0 1.1008402196 0.1897095036 0.2306176282 0 -3.1133086766 -3.4582880752 0.4719348133 0 1.8450261669 -0.0756841461 -0.9272976638 0 1.7777497643 0.1240321045 1.4524294298 0 -3.7332914365 -3.2862686673 1.8620425655 0 3.1971931847 -0.4054602283 -0.8737653437 0 3.127465403 -0.1996986721 1.5382363563 0 -2.844182718 2.6801452578 0.5960201969 0 3.8213579093 -0.4648472399 0.3653047572 0 -3.9359209507 2.5218377773 -1.193607539 0 -0.6777687666 -2.1171739656 0.4598676287 0 -2.7848975073 -0.3559451161 1.79673135 0 -1.4172074905 -1.2281517701 2.5517073432 0 -2.4665024514 -2.3781647621 -1.2763834633 0 -3.5761119301 -1.4625897836 -0.2601066759 0 -0.1768147733 2.0902552818 -1.3145588814 0 -0.1011010798 2.6729528011 0.3578970526 0 -2.2326184581 -4.1086761615 0.5376456927 0 -3.8306874287 -3.9814677054 -0.1690212742 0 1.2248392509 0.3279310084 2.3593976469 0 -3.0246631442 -2.8730163763 2.5848350535 0 -4.6015754909 -2.6200585494 1.8258421959 0 -4.0705462651 -4.2502353401 2.2553963567 0 3.7467182278 -0.6111823714 -1.7823953784 0 3.6237174342 -0.2460737606 2.4990469126 0 -2.5150933335 2.8212188156 1.6127712076 0 -4.7534300906 2.5384752938 -1.8982697507