Gaussian 16 GINC-CIBELES21 PAULAPLA Optimization difenoconazole_RR CONF3 octanol EM64L-G16RevC.01 6-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 44 44 105 105 712 (5D, 7F) 6-311+G(d,p) 126 126 C1[X(C19H17Cl2N3O3)] C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 389.12759999999975 0 1 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2508658/Gau-14484.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2508658/" chk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/octanol/CONF3/ #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 difenoconazole_RR CONF3 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 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 12 12 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 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 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 0 2 2 2 0 0 0 0 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 -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 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7325 1.7325 1.3926 1.427 1.3973 1.4175 1.3637 1.3656 1.3348 1.4401 1.336 1.3073 1.3107 1.348 1.5331 1.5279 1.5367 1.5121 1.0929 1.0902 1.0873 1.0895 1.096 1.3919 1.3924 1.0901 1.0915 1.0911 1.3856 1.383 1.0809 1.3845 1.0819 1.3863 1.0821 1.0784 1.0789 1.3874 1.3888 1.3852 1.082 1.3858 1.082 1.3855 1.0813 1.3855 1.0812 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 108.4471 106.1757 120.201 121.1492 109.8202 128.7452 102.6786 102.5874 105.3809 108.0863 113.0798 108.4871 110.625 110.933 103.3018 112.0766 107.0428 113.647 110.9063 109.5572 111.6673 109.5501 107.6476 109.4183 110.418 108.0569 104.0089 108.5569 111.2609 113.0643 111.6398 108.262 123.5175 119.4666 116.8505 111.2823 109.7473 111.8874 107.5635 108.3699 107.8324 121.7822 116.2576 121.9413 122.5189 119.4532 118.0279 119.4169 120.6546 119.9278 118.9161 119.6987 121.3852 116.9595 122.6458 120.3519 110.0411 123.2209 126.7351 114.8687 121.806 123.3198 116.8798 122.7118 120.3442 119.9578 120.055 119.9864 119.698 121.1573 119.1435 119.5318 119.7343 120.7324 119.732 119.5537 120.7124 119.6425 119.6278 120.7295 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 25 -30.9724 -146.8088 89.981 12.9931 -109.7352 130.1221 36.9438 152.505 -85.6007 -27.8685 -148.5105 92.4568 138.1732 -44.2024 147.7672 -35.1399 -174.8264 -0.452 96.4819 -142.1387 -24.8717 -76.7275 44.6518 161.9188 0.6784 -179.9131 174.5035 -6.0881 0.0919 -179.079 -0.5716 -179.9541 0.2989 179.4557 -171.8936 66.6507 -52.1598 74.3158 -47.1399 -165.9504 -47.39 -168.8457 72.3438 47.4171 -137.4087 165.3499 -19.4759 -74.2045 100.9697 9.0924 126.656 -110.977 130.7693 -111.6671 10.6999 -105.2823 12.2813 134.6483 -61.166 179.8924 60.2319 -177.822 63.2364 -56.4241 57.501 -61.4405 178.8989 -3.0878 175.2675 -178.3788 -0.0236 -175.9279 4.0905 -0.4368 179.5817 178.5426 -1.165 0.1016 -179.606 0.8035 -179.2513 -179.2147 0.7306 177.9516 0.2696 -2.3386 179.9794 -178.2522 -0.706 1.8035 179.3497 177.2192 -2.452 0.0535 -179.6177 -177.6772 1.9257 -0.682 178.9209 0.634 -179.8094 -179.6945 -0.138 0.6167 -179.8762 -178.9942 0.5129 179.4608 -0.7008 -0.0912 179.7472 179.9119 0.0735 0.4106 -179.4278 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 739 A 712 A 1142 739 2800.0028467893 44 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= 712 RedAO= T EigKep= 1.15D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 6.03D-07 NBFU= 709 Berny optimization. local minimum Step number 54 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00119 0.00272 0.00401 0.00534 0.00667 0.01352 0.01391 0.01737 0.01768 0.02001 0.02235 0.02254 0.02266 0.02267 0.02271 0.02278 0.02279 0.02282 0.02285 0.02286 0.02292 0.02312 0.02358 0.02479 0.02618 0.02651 0.02702 0.03241 0.03822 0.04402 0.04724 0.05083 0.05371 0.05626 0.05729 0.05803 0.05881 0.06661 0.07230 0.08157 0.09386 0.09790 0.10789 0.11066 0.11966 0.13009 0.14769 0.15438 0.15521 0.15878 0.15935 0.15986 0.16001 0.16003 0.16006 0.16028 0.16094 0.16112 0.16199 0.16878 0.18739 0.20831 0.21989 0.22192 0.22752 0.23076 0.23285 0.23583 0.24073 0.24234 0.24375 0.24823 0.24984 0.25046 0.25529 0.27079 0.27732 0.28686 0.29978 0.31017 0.31550 0.32944 0.33872 0.34008 0.34478 0.34646 0.34688 0.34823 0.34837 0.34906 0.35228 0.35266 0.35748 0.35761 0.35770 0.35843 0.35848 0.35874 0.36130 0.36177 0.36282 0.38406 0.40110 0.41083 0.42236 0.42661 0.43645 0.44311 0.44701 0.46064 0.46155 0.47597 0.47731 0.48086 0.48219 0.48285 0.48800 0.49146 0.51280 0.53156 0.54191 0.55327 0.56397 0.60444 0.64789 -1.30943384e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 A74 A75 A76 A77 A78 A79 A80 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 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 3.33999 3.34082 2.68707 2.74925 2.67933 2.71446 2.61422 2.61815 2.57219 2.74741 2.54370 2.49595 2.50434 2.57418 2.91094 2.90213 2.88210 2.85976 2.06891 2.05926 2.05387 2.05792 2.07126 2.64482 2.64454 2.06468 2.06822 2.06592 2.62948 2.62329 2.04420 2.62443 2.04479 2.62909 2.04606 2.03784 2.03998 2.63111 2.63476 2.63078 2.04729 2.63156 2.04619 2.62925 2.04609 2.62882 2.04616 1.90820 1.84996 2.08490 2.11996 1.91133 2.24708 1.79363 1.79696 1.85286 1.88987 1.94937 1.87244 1.93725 1.95723 1.79050 1.91988 1.87442 2.01181 1.92233 1.93534 1.95513 1.90614 1.88615 1.88412 1.92250 1.90954 1.79248 1.88614 1.92686 1.98583 1.94792 1.91974 2.16437 2.07479 2.04163 1.93026 1.91712 1.92902 1.88806 1.89911 1.89948 2.13180 2.02317 2.12781 2.13581 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-0.00002 -0.00002 -0.00001 -0.00002 -0.00003 -0.00002 -0.00004 -0.00005 -0.00004 0.00010 0.00011 0.00009 0.00010 0.00011 0.00009 0.00012 0.00013 0.00011 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00000 -0.00002 0.00001 -0.00001 0.00003 0.00001 0.00001 -0.00000 -0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 3.34000 3.34082 2.68706 2.74923 2.67935 2.71447 2.61422 2.61815 2.57218 2.74740 2.54370 2.49595 2.50434 2.57418 2.91094 2.90214 2.88210 2.85977 2.06891 2.05926 2.05387 2.05792 2.07126 2.64482 2.64453 2.06468 2.06822 2.06592 2.62947 2.62329 2.04419 2.62443 2.04479 2.62909 2.04606 2.03783 2.03998 2.63111 2.63476 2.63078 2.04729 2.63156 2.04619 2.62925 2.04609 2.62882 2.04616 1.90822 1.84996 2.08489 2.11997 1.91133 2.24707 1.79363 1.79696 1.85285 1.88988 1.94937 1.87242 1.93725 1.95724 1.79050 1.91987 1.87444 2.01181 1.92233 1.93533 1.95513 1.90614 1.88615 1.88412 1.92251 1.90953 1.79248 1.88614 1.92685 1.98583 1.94793 1.91974 2.16437 2.07479 2.04163 1.93024 1.91712 1.92903 1.88806 1.89911 1.89949 2.13181 2.02316 2.12781 2.13581 2.06733 2.08003 2.07964 2.11430 2.08913 2.07347 2.10717 2.10247 2.04261 2.13163 2.10792 1.92271 2.14229 2.21818 2.00010 2.12705 2.15602 2.03578 2.13611 2.10983 2.09010 2.08578 2.10730 2.08498 2.10415 2.09406 2.07934 2.09875 2.10508 2.08342 2.09537 2.10437 2.08265 2.08188 2.11865 -0.19516 -2.20103 1.91867 -0.19558 -2.34482 1.83048 0.53546 2.55319 -1.58615 -0.64560 -2.74961 1.43336 2.34115 -0.84894 2.59094 -0.60847 -3.05416 -0.00927 1.64794 -2.54887 -0.47303 -1.37670 0.70967 2.78551 0.01030 -3.13070 3.04610 -0.09489 0.00548 -3.13063 -0.00643 3.13453 0.00042 3.13642 -3.08665 1.09729 -0.98671 1.20354 -0.89571 -2.97971 -0.92789 -3.02714 1.17205 0.89215 -2.32607 2.95620 -0.26202 -1.23293 1.83204 0.50513 2.53903 -1.55904 2.59140 -1.65789 0.52722 -1.48617 0.54773 2.73284 -1.06829 3.13212 1.03593 -3.08167 1.11874 -0.97745 1.00255 -1.08022 3.10677 -0.04246 3.06724 -3.10876 0.00094 -3.07636 0.06066 -0.00604 3.13099 3.10871 -0.01671 -0.00286 -3.12828 0.01283 -3.14135 -3.12416 0.00485 3.10357 0.00978 -0.05395 3.13544 -3.10590 -0.01459 0.04824 3.13956 3.08841 -0.05288 0.00371 -3.13759 -3.09188 0.05034 -0.01051 3.13171 0.00479 3.13964 -3.13710 -0.00225 0.00869 -3.14082 -3.13353 0.00014 3.13463 -0.00658 -0.00020 -3.14140 -3.14141 -0.00021 0.00814 -3.13384 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.000535 0.000101 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.231954e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7674 1.7679 1.4219 1.4548 1.4178 1.4364 1.3834 1.3855 1.3611 1.4539 1.3461 1.3208 1.3252 1.3622 1.5404 1.5357 1.5251 1.5133 1.0948 1.0897 1.0869 1.089 1.0961 1.3996 1.3994 1.0926 1.0945 1.0932 1.3915 1.3882 1.0817 1.3888 1.0821 1.3913 1.0827 1.0784 1.0795 1.3923 1.3943 1.3921 1.0834 1.3926 1.0828 1.3913 1.0827 1.3911 1.0828 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 109.3319 105.9951 119.4561 121.465 109.5109 128.748 102.7677 102.9583 106.161 108.2817 111.6908 107.2828 110.9961 112.1411 102.588 110.0009 107.3965 115.2684 110.1413 110.887 112.0205 109.2139 108.0683 107.9519 110.1512 109.4086 102.7015 108.0677 110.4008 113.7799 111.6077 109.9929 124.0093 118.8769 116.9768 110.5956 109.8427 110.5248 108.1778 108.8107 108.8323 122.1431 115.9192 121.9145 122.3731 118.4496 119.1768 119.1549 121.14 119.6987 118.8013 120.7319 120.4628 117.0332 122.1331 120.7745 110.163 122.7443 127.0927 114.597 121.8712 123.531 116.641 122.3907 120.884 119.7541 119.5066 120.7393 119.4602 120.5588 119.9809 119.1376 120.249 120.6123 119.3711 120.0561 120.5713 119.3275 119.2828 121.3897 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 -11.1817 -126.1103 109.9322 -11.2065 -134.3492 104.8778 30.6803 146.2877 -90.8795 -36.9913 -157.5423 82.1243 134.1357 -48.6438 148.4563 -34.8565 -174.9933 -0.5307 94.4205 -146.0391 -27.1016 -78.8824 40.658 159.5955 0.5899 -179.3756 174.532 -5.4335 0.3137 -179.3715 -0.3686 179.595 0.0244 179.7036 -176.8472 62.8748 -56.53 68.9617 -51.3163 -170.7212 -53.1601 -173.4381 67.1571 51.1179 -133.2723 169.3801 -15.0101 -70.6391 104.9707 28.9431 145.4771 -89.3257 148.4775 -94.9885 30.2086 -85.1488 31.3852 156.5824 -61.2143 179.4509 59.3492 -176.5726 64.0926 -56.0091 57.4351 -61.8997 177.9987 -2.4329 175.7407 -178.1193 0.0542 -176.2632 3.4754 -0.3463 179.3924 178.1171 -0.9574 -0.1635 -179.2379 0.7353 -179.9847 -179.0015 0.2785 177.82 0.5595 -3.0919 179.6475 -177.9536 -0.8353 2.7645 179.8828 176.9527 -3.0305 0.2123 -179.7709 -177.1509 2.8842 -0.6015 179.4336 0.2741 179.8884 -179.7429 -0.1286 0.4971 -179.9565 -179.5377 0.0086 179.6016 -0.3762 -0.0113 -179.9891 -179.9898 -0.012 0.4662 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0554114132 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 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.306518 0.000000 2.953802 11.366885 0.000000 4.507914 10.427198 2.219007 0.000000 4.989084 5.857030 6.412070 6.315892 0.000000 4.228953 9.347639 3.645137 2.979575 5.996010 0.000000 4.095279 8.534872 4.434404 4.074340 5.385764 1.334824 0.000000 6.071936 8.147719 5.616346 4.323856 6.284583 2.168629 2.237955 0.000000 3.155188 10.215480 1.392586 1.397309 5.689875 2.460598 3.312714 4.282454 0.000000 4.036393 11.834916 1.427018 2.329217 6.848701 4.700236 5.589045 6.443599 2.287646 0.000000 3.481125 10.412398 2.369686 2.379400 6.351176 1.440052 2.417459 3.570392 1.533131 3.555449 0.000000 4.859254 11.097298 2.325240 1.417519 6.645237 4.343202 5.350432 5.681945 2.250649 1.536655 3.559533 0.000000 2.734771 8.933635 2.437575 2.406414 4.164146 2.838529 3.139090 4.269662 1.527852 3.126570 2.521623 3.005027 0.000000 4.031238 11.837625 2.438173 3.532673 6.493392 5.749467 6.416925 7.442321 3.300391 1.512068 4.685424 2.551783 3.532675 0.000000 1.732455 8.867896 3.009158 3.710794 3.614757 3.599065 3.455239 5.073841 2.573008 3.849782 3.252995 4.145919 1.391911 3.870790 0.000000 3.996705 7.912475 3.606672 2.739988 3.653789 3.261129 3.490775 3.970271 2.523106 3.950223 3.435305 3.312391 1.392393 4.277969 2.372110 0.000000 2.654298 7.843098 4.357946 4.825587 2.342732 4.509945 4.050770 5.554499 3.847486 5.042938 4.476506 5.204846 2.428583 4.812621 1.385606 2.754662 0.000000 4.495958 6.737437 4.795152 4.116635 2.412660 4.248860 4.091324 4.563743 3.815914 5.118255 4.616779 4.557406 2.433465 5.145786 2.765579 1.382977 2.403800 0.000000 3.954148 6.698091 5.090916 4.981124 1.363684 4.777402 4.330358 5.321165 4.326971 5.574511 5.034444 5.368891 2.802121 5.374269 2.391906 2.385031 1.384503 1.386266 0.000000 5.468011 9.124435 4.524019 3.194456 6.487217 1.336017 2.185419 1.310667 3.242317 5.322599 2.503379 4.597031 3.614942 6.451007 4.602478 3.571227 5.376202 4.519955 5.333654 0.000000 5.295678 7.765748 5.496947 4.687322 5.577769 2.063209 1.307314 1.348018 4.236546 6.511704 3.446393 6.009682 3.957445 7.358599 4.409397 3.864648 4.757870 4.262120 4.683287 2.074867 0.000000 6.116971 4.493551 7.410057 7.004257 1.365604 6.408209 5.698056 6.231037 6.510639 7.865948 7.024410 7.466462 5.030994 7.644158 4.681016 4.271846 3.501403 2.934543 2.366024 6.685825 5.578229 0.000000 7.321342 3.988279 8.598688 8.153978 2.345882 7.753499 7.072512 7.467511 7.747902 8.926510 8.356473 8.489776 6.257297 8.566472 5.908859 5.418226 4.676878 4.037663 3.544647 7.958935 6.887815 1.387449 0.000000 6.324886 3.990180 7.509230 6.904448 2.417300 5.822616 4.995948 5.293621 6.439512 8.111332 6.683413 7.606057 5.087801 8.141726 4.897899 4.296099 3.927180 3.146661 2.890297 5.964751 4.626426 1.388766 2.408432 0.000000 8.510589 2.701091 9.721538 9.087057 3.621570 8.488734 7.753186 7.869837 8.763729 10.073240 9.257828 9.516001 7.321800 9.810200 7.073394 6.379294 5.888440 5.029085 4.721852 8.538894 7.354723 2.400676 1.385202 2.780764 0.000000 7.670733 2.700836 8.768970 7.978267 3.667204 6.766945 5.918355 5.841573 7.626988 9.353480 7.777591 8.729808 6.347269 9.437175 6.252120 5.451897 5.312208 4.339711 4.249944 6.713157 5.293299 2.399212 2.776324 1.385836 2.408511 0.000000 8.655174 1.732547 9.787646 8.998348 4.124704 8.047237 7.245987 7.141408 8.700738 10.254875 8.993184 9.613245 7.350513 10.191707 7.210453 6.382884 6.143376 5.142281 4.994654 7.977068 6.654531 2.761011 2.393840 2.396762 1.385524 1.385456 0.000000 4.758608 12.888015 2.035960 2.970906 7.932222 5.312745 6.302259 7.107461 3.066513 1.092944 4.057392 2.180470 4.132596 2.141795 4.824713 4.981814 6.066212 6.190383 6.653667 5.899779 7.248219 8.951618 10.019292 9.165284 11.161564 10.396777 11.322686 0.000000 4.344675 11.311272 2.673897 2.535531 7.400906 2.076747 3.231112 3.969365 2.156450 3.687206 1.090165 3.663743 3.454417 5.022983 4.273376 4.284885 5.537125 5.549354 6.070928 2.755550 4.105189 8.051744 9.371672 7.674382 10.245168 8.715613 9.942460 3.913197 0.000000 2.865574 10.678542 2.575593 3.311021 6.404291 2.050681 2.506617 4.189691 2.166972 3.959608 1.087286 4.313685 2.869828 4.911262 3.124397 3.999304 4.340101 5.019666 5.148088 3.316978 3.742327 7.158087 8.513163 6.851220 9.459380 7.994894 9.222268 4.421497 1.762231 0.000000 5.871713 11.849601 3.138180 2.044378 7.644492 4.988195 6.117854 6.181096 3.141577 2.204591 4.229951 1.089539 4.045732 3.248625 5.223597 4.238046 6.284223 5.478275 6.386543 5.045782 6.689911 8.402727 9.389353 8.499447 10.363286 9.556770 10.428698 2.363509 4.078658 5.054833 0.000000 5.068855 10.481739 3.021369 2.082650 6.044398 4.809652 5.657502 5.917041 2.796504 2.191990 4.230495 1.096043 2.993106 2.583056 4.083283 2.949392 4.905922 3.995305 4.864480 4.998248 6.212376 6.848676 7.759452 7.118566 8.792970 8.225416 8.991240 2.995865 4.526940 4.959367 1.771110 0.000000 3.853545 12.480444 2.731009 4.335481 6.929033 6.237831 6.820455 8.087583 3.852477 2.161313 5.058257 3.498838 4.106587 1.090117 4.140106 5.047304 5.082779 5.850788 5.861913 7.090313 7.876762 8.161681 9.093674 8.695602 10.384395 10.034490 10.799288 2.477415 5.384202 5.064477 4.153545 3.654756 0.000000 5.107930 12.348435 3.371075 4.074374 7.124172 6.595619 7.335110 8.163613 4.150765 2.143153 5.574386 2.823220 4.396016 1.091537 4.838472 4.917315 5.673253 5.736042 6.074867 7.159103 8.196946 8.239473 9.054267 8.804214 10.283080 10.058339 10.729089 2.480374 5.816266 5.902487 3.233473 2.684634 1.760097 0.000000 3.660916 10.866737 2.733515 3.591764 5.455337 5.553016 6.048630 7.104839 3.234719 2.169546 4.684612 2.803074 2.979546 1.091110 3.182031 3.586155 3.919838 4.254702 4.396919 6.258438 6.929021 6.624212 7.507361 7.204023 8.769109 8.506612 9.203890 3.064401 5.231673 4.898571 3.689764 2.494049 1.768779 1.763920 0.000000 4.872649 8.173787 3.870212 2.360432 4.524649 3.321436 3.833383 3.736349 2.704784 4.009795 3.582559 2.988049 2.141802 4.551584 3.358784 1.080934 3.835404 2.118009 3.355303 3.254539 4.003563 4.957411 6.018321 4.859302 6.849968 5.849497 6.765441 4.949439 4.223215 4.377300 3.716986 2.628996 5.449004 5.036957 4.018995 0.000000 2.774621 8.072807 5.051185 5.800447 2.558010 5.317698 4.710016 6.394161 4.719657 5.786044 5.236140 6.131940 3.407055 5.410159 2.149180 3.836523 1.081874 3.382712 2.140535 6.274309 5.455918 3.746581 4.802584 4.283117 6.035407 5.632883 6.376910 6.760066 6.295608 4.908587 7.220246 5.855476 5.493657 6.288150 4.532345 4.917229 0.000000 5.578027 6.064645 5.698118 4.709211 2.694990 4.912453 4.771534 4.796383 4.659397 5.884113 5.437633 5.111657 3.403666 5.914583 3.847439 2.136896 3.392220 1.082069 2.157547 4.918412 4.671642 2.776602 3.654491 2.947452 4.469362 3.903117 4.561415 6.938153 6.301233 5.943376 5.914547 4.434287 6.703544 6.370578 5.027285 2.427081 4.286743 0.000000 6.062132 9.824904 4.579890 2.929521 7.207359 2.127556 3.212181 2.138103 3.395179 5.163332 2.838729 4.269477 4.053781 6.414027 5.216076 3.964690 6.089952 5.049955 6.012191 1.078376 3.132353 7.433183 8.653854 6.781752 9.236571 7.504074 8.710068 5.614290 2.740725 3.811624 4.496753 4.757185 7.122005 7.003381 6.352076 3.395742 7.043193 5.369985 0.000000 5.819695 7.084594 6.411701 5.690611 5.512160 3.103019 2.088046 2.139879 5.179023 7.446024 4.431610 6.970081 4.694870 8.185705 4.931332 4.507422 5.012978 4.603049 4.848005 3.116404 1.078926 5.316966 6.575399 4.203581 6.901648 4.695724 6.079868 8.226492 5.134158 4.586099 7.689678 7.086099 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0.000000 3.990098 6.754213 5.098913 5.002399 1.383385 4.936522 4.462315 5.655566 4.340745 5.913098 5.086944 5.486581 2.808042 6.230667 2.397448 2.392398 1.388789 1.391254 0.000000 5.570899 9.412595 4.573503 3.154609 6.797553 1.346069 2.210988 1.325241 3.289778 5.232578 2.524952 4.579562 3.785283 6.635836 4.771753 3.826785 5.604249 4.818084 5.610545 0.000000 5.439385 7.913342 5.596081 4.635569 5.876792 2.095673 1.320801 1.362198 4.284060 6.573514 3.492440 6.027403 4.097169 7.800174 4.587702 4.042731 4.997493 4.502337 4.945680 2.102729 0.000000 6.148162 4.528474 7.442127 7.033290 1.385463 6.574842 5.808291 6.606505 6.540831 8.217939 7.092848 7.603632 5.056097 8.547306 4.696485 4.306508 3.511691 2.971773 2.391296 6.995253 5.840551 0.000000 7.376871 4.027072 8.636717 8.188319 2.363895 7.918711 7.178698 7.833937 7.785137 9.308782 8.429743 8.639055 6.291060 9.516684 5.942001 5.450531 4.706648 4.066921 3.576503 8.265465 7.135863 1.392322 0.000000 6.295328 4.028611 7.526713 6.913825 2.435782 5.963306 5.056014 5.668625 6.448739 8.392027 6.729587 7.718859 5.092418 8.950130 4.872073 4.338452 3.896169 3.204720 2.901822 6.266572 4.858883 1.394257 2.423925 0.000000 8.548549 2.733275 9.761402 9.116677 3.646586 8.640144 7.827712 8.224780 8.798239 10.434826 9.325997 9.663551 7.354824 10.740880 7.098254 6.421036 5.910401 5.072832 4.756889 8.839907 7.569532 2.408430 1.392149 2.798921 0.000000 7.633919 2.732478 8.790872 7.985890 3.692184 6.887546 5.937356 6.190801 7.636657 9.621590 7.818892 8.845042 6.355807 10.238631 6.227878 5.502873 5.286382 4.406294 4.269940 7.000537 5.470444 2.406866 2.793912 1.392562 2.426366 0.000000 8.644720 1.767886 9.813518 9.010599 4.143890 8.172247 7.275516 7.479748 8.716728 10.559254 9.040857 9.740057 7.365789 11.051119 7.202966 6.426339 6.133600 5.194862 5.016831 8.262532 6.828842 2.760597 2.400027 2.403058 1.391337 1.391112 0.000000 5.043620 13.014515 2.065823 2.774134 8.230801 4.926233 6.057063 6.686678 2.947403 1.094818 3.689020 2.162081 4.227989 2.161056 5.053874 5.046490 6.349692 6.341025 6.894237 5.412619 6.952555 9.187970 10.315166 9.270088 11.408368 10.468499 11.461794 0.000000 4.303111 11.418121 2.648485 2.536064 7.473763 2.084219 3.279323 3.988385 2.143611 3.422200 1.089713 3.589753 3.472108 4.834698 4.270887 4.348447 5.559816 5.621186 6.119302 2.751527 4.150176 8.132164 9.455262 7.748200 10.333424 8.793932 10.022335 3.304172 0.000000 2.803438 10.674082 2.630253 3.325296 6.421960 2.067646 2.556749 4.228703 2.169708 3.947649 1.086862 4.326154 2.855846 5.053047 3.088193 4.014144 4.320362 5.034486 5.143681 3.337388 3.797687 7.163498 8.526067 6.825730 9.463161 7.962361 9.199306 4.170100 1.776480 0.000000 6.073704 11.869348 3.247332 2.054156 7.701026 4.930139 6.076158 6.045178 3.197540 2.202591 4.250479 1.089005 4.109840 3.149039 5.339753 4.223690 6.385765 5.471586 6.431676 4.927291 6.601146 8.440159 9.430268 8.510379 10.391324 9.558279 10.433891 2.404606 4.066156 5.119412 0.000000 5.068189 10.687875 2.839752 2.088619 6.118832 4.823112 5.670853 6.031209 2.722101 2.181418 4.177225 1.096064 2.981971 2.670244 4.079802 2.983807 4.932024 4.057275 4.914046 5.089817 6.285459 6.964151 7.895360 7.234938 8.953312 8.371274 9.150472 3.055122 4.437414 4.878766 1.789831 0.000000 4.593114 13.389353 2.702907 4.398947 7.924096 6.397246 7.200682 8.337025 4.031597 2.155719 5.069247 3.501449 4.667844 1.092581 4.929474 5.617099 6.017155 6.595753 6.763000 7.189261 8.278145 9.123811 10.123089 9.531997 11.384338 10.859149 11.701868 2.490181 5.084782 5.145610 4.080563 3.711355 0.000000 5.778665 13.345029 3.379262 4.161413 8.176701 6.756659 7.694330 8.408574 4.355636 2.147645 5.607088 2.855140 4.990909 1.094457 5.611086 5.558515 6.610289 6.560884 7.028335 7.263140 8.580906 9.272786 10.168913 9.708372 11.372735 10.958822 11.717265 2.508074 5.551342 5.996884 3.084892 2.918009 1.771344 0.000000 4.365784 11.966731 2.687456 3.809273 6.546206 6.047915 6.734070 7.756269 3.570830 2.155328 4.965842 2.803941 3.735198 1.093240 4.093359 4.377077 4.962559 5.198348 5.450503 6.750780 7.686297 7.721885 8.620540 8.247366 9.879529 9.552298 10.282225 3.068865 5.251225 5.200770 3.559350 2.491695 1.777412 1.779177 0.000000 4.912249 8.287853 3.834977 2.320015 4.557506 3.435486 3.883506 3.967618 2.686302 4.105603 3.635046 2.994041 2.137966 4.970770 3.366530 1.081742 3.852498 2.135735 3.371560 3.495401 4.131290 5.010950 6.066259 4.935333 6.914399 5.940244 6.843257 4.887517 4.286910 4.389344 3.618982 2.664084 5.829693 5.491875 4.611784 0.000000 2.803311 8.059539 5.094512 5.850549 2.570970 5.446994 4.844551 6.665027 4.749251 6.186176 5.267395 6.284450 3.422058 6.318147 2.159682 3.852748 1.082055 3.392886 2.142105 6.487460 5.694573 3.738584 4.822529 4.219136 6.040108 5.570561 6.337673 7.101560 6.310125 4.885376 7.349055 5.882561 6.509859 7.283434 5.574832 4.934417 0.000000 5.625974 6.176081 5.700181 4.723529 2.687036 5.090000 4.880393 5.167766 4.680711 6.142913 5.522990 5.202650 3.421026 6.632695 3.861341 2.153027 3.398314 1.082729 2.152967 5.247763 4.911389 2.804300 3.663148 3.033149 4.507371 4.005158 4.633055 7.077912 6.400076 5.972448 5.887782 4.535488 7.428010 7.192944 5.934209 2.468883 4.285847 0.000000 6.145674 10.182946 4.600202 2.912768 7.526196 2.131918 3.237159 2.154755 3.443385 4.982453 2.849991 4.234530 4.227984 6.446351 5.376334 4.242672 6.311300 5.367822 6.294447 1.078376 3.160574 7.768121 8.992962 7.118318 9.583529 7.844480 9.051793 5.015554 2.714224 3.817121 4.357721 4.872940 7.049242 6.940594 6.688366 3.688387 7.246424 5.738316 0.000000 5.982171 7.198573 6.518868 5.629839 5.830082 3.136821 2.101324 2.155346 5.222889 7.544826 4.479752 6.989954 4.821867 8.706990 5.114050 4.657920 5.266349 4.826337 5.117110 3.144857 1.079512 5.588769 6.829062 4.440850 7.111289 4.858520 6.238544 7.975692 5.185306 4.649001 7.592126 7.156500 9.174595 9.512826 8.511998 4.839066 5.843133 5.131405 4.174343 0.000000 7.539372 4.890302 8.799283 8.499448 2.564872 8.518861 7.862917 8.620252 8.087908 9.392488 8.877630 8.783077 6.574822 9.428213 6.158853 5.787864 4.891471 4.414271 3.840007 8.931162 7.941885 2.144323 1.083378 3.399279 2.157218 3.877166 3.389562 10.439950 9.897045 8.954935 9.585470 7.954366 10.015579 10.038878 8.463911 6.434049 4.926033 4.061634 9.607862 7.720806 0.000000 5.556426 4.881551 6.777146 6.196078 2.697942 4.966588 3.995351 4.758069 5.653121 7.732350 5.777945 7.124643 4.388470 8.408258 4.198492 3.792896 3.424852 2.917650 2.669840 5.336472 3.847123 2.156741 3.405589 1.082797 3.881698 2.149109 3.386218 8.548455 6.795874 5.846270 7.933801 6.770392 8.949525 9.215606 7.797608 4.419699 3.840403 3.022248 6.245211 3.464699 4.292037 0.000000 9.500486 2.873975 10.699313 10.050096 4.513550 9.694589 8.904660 9.250804 9.772389 11.314348 10.359743 10.521536 8.319778 11.544325 8.057872 7.356846 6.841591 5.994883 5.687806 9.868368 8.632774 3.392119 2.151530 3.881656 1.082743 3.406758 2.154625 12.308817 11.361649 10.506995 11.223823 9.755352 12.200864 12.131804 10.644914 7.816839 6.924317 5.369819 10.581888 8.166533 2.491344 4.964433 0.000000 8.001868 2.872016 9.089040 8.172913 4.579056 6.766984 5.761684 5.801523 7.855726 9.958580 7.846576 9.161341 6.706575 10.707990 6.662442 5.896036 5.867613 4.977343 4.957253 6.767493 5.102902 3.390428 3.876681 2.149893 3.406542 1.082781 2.154023 10.730288 8.772034 8.004485 9.829195 8.796047 11.323104 11.440180 10.104527 6.242430 6.186549 4.614995 7.637341 4.349451 4.959942 2.475956 4.299807 0.000000 C19H17Cl2N3O3 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 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2960691 0.0840822 0.0755342 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= 723 723 723 723 723 MxSgAt= 44 MxSgA2= 44. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2760.1754142067 44 44 44 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 -0.0537698337 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 739 A 712 A 712 1142 739 105 105 2764.6690433771 44 44 44 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 -0.0543980704 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 739 A 712 A 712 1142 739 105 105 2766.4398956167 44 44 44 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 -0.0543927649 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 739 A 712 A 712 1142 739 105 105 2766.1761588207 44 44 44 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 -0.0543396305 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 739 A 712 A 712 1142 739 105 105 2767.3758973322 44 44 44 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 -0.0543023689 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 739 A 712 A 712 1142 739 105 105 2768.3172207388 44 44 44 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 -0.0543065480 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 739 A 712 A 712 1142 739 105 105 2767.9467742474 44 44 44 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 -0.0542687841 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 739 A 712 A 712 1142 739 105 105 2766.6189672986 44 44 44 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 -0.0541623056 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 739 A 712 A 712 1142 739 105 105 2766.0117616616 44 44 44 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 -0.0541090775 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 739 A 712 A 712 1142 739 105 105 2765.2435731280 44 44 44 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 -0.0540442930 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 739 A 712 A 712 1142 739 105 105 2761.1626895090 44 44 44 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 -0.0536810140 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 739 A 712 A 712 1142 739 105 105 2763.4313243486 44 44 44 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 -0.0538841734 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 739 A 712 A 712 1142 739 105 105 2763.3850011199 44 44 44 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 -0.0538871595 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 739 A 712 A 712 1142 739 105 105 2759.9837980506 44 44 44 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 -0.0535945702 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 739 A 712 A 712 1142 739 105 105 2758.8807136946 44 44 44 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 -0.0535070450 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 739 A 712 A 712 1142 739 105 105 2748.7332489203 44 44 44 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 -0.0529321046 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 739 A 712 A 712 1142 739 105 105 2778.2005052483 44 44 44 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 -0.0551787564 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 739 A 712 A 712 1142 739 105 105 2809.5487931805 44 44 44 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 -0.0579274323 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 739 A 712 A 712 1142 739 105 105 2759.0255435269 44 44 44 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 -0.0535208647 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 739 A 712 A 712 1142 739 105 105 2752.2539816826 44 44 44 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 -0.0530845067 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 739 A 712 A 712 1142 739 105 105 2756.7814299466 44 44 44 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 -0.0533317214 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 739 A 712 A 712 1142 739 105 105 2755.6935651276 44 44 44 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 -0.0532361409 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 739 A 712 A 712 1142 739 105 105 2759.3690372296 44 44 44 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 -0.0554083499 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 739 A 712 A 712 1142 739 105 105 2753.6371025167 44 44 44 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 -0.0528829276 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 739 A 712 A 712 1142 739 105 105 2755.0353833765 44 44 44 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 -0.0531434592 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 739 A 712 A 712 1142 739 105 105 2749.0735948387 44 44 44 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 -0.0530153517 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 739 A 712 A 712 1142 739 105 105 2754.6554423083 44 44 44 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 -0.0529111627 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 739 A 712 A 712 1142 739 105 105 2754.9328220043 44 44 44 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 -0.0531223620 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 739 A 712 A 712 1142 739 105 105 2753.4757023901 44 44 44 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 -0.0531748829 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 739 A 712 A 712 1142 739 105 105 2754.1548226848 44 44 44 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 -0.0529969766 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 739 A 712 A 712 1142 739 105 105 2754.1104987436 44 44 44 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 -0.0530533694 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 739 A 712 A 712 1142 739 105 105 2754.5244295275 44 44 44 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 -0.0530682032 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 739 A 712 A 712 1142 739 105 105 2754.3863106768 44 44 44 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 -0.0531080716 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 739 A 712 A 712 1142 739 105 105 2753.7087778842 44 44 44 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 -0.0531072390 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 739 A 712 A 712 1142 739 105 105 2754.2355103720 44 44 44 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 -0.0530855682 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 739 A 712 A 712 1142 739 105 105 2754.3695920457 44 44 44 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 -0.0530872076 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 739 A 712 A 712 1142 739 105 105 2754.4259608712 44 44 44 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 -0.0531009334 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 739 A 712 A 712 1142 739 105 105 2745.9484094184 44 44 44 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 -0.0525581720 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 739 A 712 A 712 1142 739 105 105 2751.9495384030 44 44 44 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 -0.0529273059 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 739 A 712 A 712 1142 739 105 105 2753.6723415147 44 44 44 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 -0.0530375869 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 739 A 712 A 712 1142 739 105 105 2754.2379227511 44 44 44 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 -0.0530744241 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 739 A 712 A 712 1142 739 105 105 2753.5176285642 44 44 44 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 -0.0530383378 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 739 A 712 A 712 1142 739 105 105 2753.3544375774 44 44 44 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 -0.0530284164 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 739 A 712 A 712 1142 739 105 105 2753.1200153900 44 44 44 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 -0.0530160352 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 739 A 712 A 712 1142 739 105 105 2752.3786039870 44 44 44 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 -0.0529698515 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 739 A 712 A 712 1142 739 105 105 2752.3110399157 44 44 44 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 -0.0529657844 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 739 A 712 A 712 1142 739 105 105 2752.2462576098 44 44 44 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 -0.0529628681 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 739 A 712 A 712 1142 739 105 105 2752.1524293227 44 44 44 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 -0.0529584151 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 739 A 712 A 712 1142 739 105 105 2752.0881085672 44 44 44 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 -0.0529557091 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 739 A 712 A 712 1142 739 105 105 2752.0633709380 44 44 44 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 -0.0529552540 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 739 A 712 A 712 1142 739 105 105 2752.1010193860 44 44 44 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 -0.0529573873 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 739 A 712 A 712 1142 739 105 105 2752.1603728127 44 44 44 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 -0.0529598567 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 739 A 712 A 712 1142 739 105 105 2752.1876047971 44 44 44 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 -0.0529608795 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= 712 RedAO= T EigKep= 1.17D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 5.11D-07 NBFU= 709 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= 725 725 725 725 725 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.37922698589 -2044.63000549928 -0.250778513392 -2044.93375528648 -0.303749787200 -2044.95564410047 -0.021888813993 -2044.96829553155 -0.012651431076 -2044.96875781749 -0.000462285941 -2044.96883464246 -0.000076824967 -2044.96883801721 -0.000003374747 -2044.96883834405 -0.000000326841 -2044.96883840424 -0.000000060192 -2044.96883840882 -0.000000004578 -2044.96883840917 -0.000000000355 -2044.96883840916 0.000000000007 -2044.96883840917 -0.000000000010 -2044.96883840932 -0.000000000144 -2044.96883841 15 2.039030457980e+03 -1.040881160220e+04 3.524869045848e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 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. 1.73735505e+00 -1.15654419e+00 -1.53706392e+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 40 41 42 43 44 17 17 8 8 8 7 7 7 6 6 6 6 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 0.006662745 -0.003880426 0.013771749 -0.012296783 0.008300617 -0.004154056 0.008296056 -0.002881893 0.013148695 0.000579727 0.013682815 -0.009174738 -0.001869628 -0.011785198 0.004295333 0.012373503 -0.002070554 -0.002727218 -0.007372448 -0.008431971 0.015582438 -0.008625108 0.010168206 -0.007901441 -0.009101775 0.004881854 0.006951809 0.006381418 -0.007544234 -0.008112534 0.007559011 -0.000215007 0.004596600 0.003957753 -0.007013741 -0.010170726 -0.000883354 -0.000719839 -0.001364749 -0.001441502 -0.005006786 0.000294122 -0.003571424 0.000537581 -0.004234864 0.000007210 0.002276924 -0.005087069 -0.002006013 -0.003229086 0.002865585 -0.001027706 0.001282880 -0.005145340 0.006671377 0.002666953 0.000881388 0.012686584 0.002779108 -0.010838751 -0.016427874 0.006764942 0.005226385 -0.006056679 0.003886446 -0.003352617 -0.000933388 -0.004745610 -0.000587920 0.003416122 0.003619581 0.003043868 -0.003614757 -0.003367243 -0.002284085 0.000914102 0.004766435 0.001197490 0.006057399 -0.004032088 0.002198909 0.000043220 0.001188183 0.000898861 0.000346953 -0.001211692 -0.002200592 -0.000622072 -0.001779718 -0.000369498 0.000442935 0.001305984 0.000278409 -0.001320021 0.000311231 0.001435648 0.000991688 0.000167373 0.002099986 0.001147425 -0.000493119 -0.002244497 -0.001557624 0.001572881 0.000320352 0.002080546 0.000475674 0.000193637 -0.000887193 0.000068292 0.000022495 -0.001653170 -0.000372209 0.000659399 0.000692507 -0.000992083 0.000149786 -0.000668736 -0.000076055 0.000192402 0.001332524 -0.001070315 0.000266860 0.001111684 -0.001089156 -0.000055108 -0.001248021 -0.000008587 -0.000625911 -0.000567213 0.001312649 0.000059506 0.016427874 0.005238076 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2044.97441752316 -2044.97441937850 -0.000001855335 -2044.97441937376 0.000000004740 -2044.97441939920 -0.000000025439 -2044.97441939958 -0.000000000380 -2044.97441939940 0.000000000179 -2044.97441939970 -0.000000000297 -2044.97441939949 0.000000000210 -2044.97441940 8 2.038184578555e+03 -1.031275710176e+04 3.477467575785e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 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) PT389856.900S Wed Jul 7 01:34:54 2021 2.05209564e+00 -1.08249599e+00 -1.64541993e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2044.9744194 5.569E-9 3.166E-6 10.9374056,-9.030877,-1.9065285,3.1929803,-10.2754781,8.3495992 C01 [X(C19H17Cl2N3O3)] 2.0626176 -1.3712663 -1.3984056 -0.000000519 -0.000005653 0.000001184 0.000000111 0.000001375 0.000001722 0.000001218 -0.000001728 -0.000012595 0.000002472 0.000004831 -0.000003564 -0.000001137 -0.000000715 -0.000001154 -0.000001265 -0.000001581 0.000010139 0.000002611 -0.000003887 0.000003743 0.000000631 -0.000001224 0.000004224 -0.000002756 -0.000002413 0.000012409 -0.000004141 0.000007639 0.000006986 0.000000602 -0.000002067 -0.000003251 0.000002324 -0.000001225 -0.000001482 -0.000003774 -0.000002327 -0.000003467 -0.000002697 -0.000004212 -0.000006127 -0.000002573 -0.000001172 -0.000006858 0.000002529 0.000001207 0.000000798 0.000002604 -0.000003885 0.000000710 0.000000261 -0.000000282 -0.000001048 0.000001685 0.000001092 -0.000004816 -0.000002619 0.000002473 0.000003165 0.000002164 -0.000000414 0.000002933 0.000000600 0.000000587 -0.000001336 -0.000002530 0.000002699 -0.000003737 0.000000332 -0.000002897 0.000001698 0.000000814 -0.000001909 -0.000001035 -0.000002591 0.000000713 -0.000000178 0.000002146 0.000003551 0.000001713 0.000001418 0.000000034 -0.000002946 -0.000000398 -0.000001789 0.000003609 0.000000166 -0.000002944 0.000001952 0.000000671 0.000003730 0.000000497 -0.000000620 0.000003820 -0.000001099 -0.000000572 0.000000390 -0.000003942 0.000001381 0.000002418 -0.000002898 0.000000778 0.000001208 -0.000004348 0.000000430 0.000002303 0.000001567 -0.000000746 -0.000003035 -0.000003625 -0.000000550 0.000002798 0.000000308 0.000000074 0.000001611 0.000006117 0.000000462 -0.000002236 0.000005362 0.000000646 0.000001303 -0.000003646 -0.000000054 -0.000001084 0.000001092 0.000000305 0.000003041 -0.000002016 0.000000105 -0.000000144 0.000003240 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES21 PAULAPLA Optimization difenoconazole_RR CONF3 octanol EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] 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 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization difenoconazole_RR CONF3 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 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 12 12 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 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 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 0 2 2 2 0 0 0 0 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 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 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/difenoconazole_RR/octanol/CONF3/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 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7674 1.7679 1.4219 1.4548 1.4178 1.4364 1.3834 1.3855 1.3611 1.4539 1.3461 1.3208 1.3252 1.3622 1.5404 1.5357 1.5251 1.5133 1.0948 1.0897 1.0869 1.089 1.0961 1.3996 1.3994 1.0926 1.0945 1.0932 1.3915 1.3882 1.0817 1.3888 1.0821 1.3913 1.0827 1.0784 1.0795 1.3923 1.3943 1.3921 1.0834 1.3926 1.0828 1.3913 1.0827 1.3911 1.0828 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 25 -11.1817 -126.1103 109.9322 -11.2065 -134.3492 104.8778 30.6803 146.2877 -90.8795 -36.9913 -157.5423 82.1243 134.1357 -48.6438 148.4563 -34.8565 -174.9933 -0.5307 94.4205 -146.0391 -27.1016 -78.8824 40.658 159.5955 0.5899 -179.3756 174.532 -5.4335 0.3137 -179.3715 -0.3686 179.595 0.0244 179.7036 -176.8472 62.8748 -56.53 68.9617 -51.3163 -170.7212 -53.1601 -173.4381 67.1571 51.1179 -133.2723 169.3801 -15.0101 -70.6391 104.9707 28.9431 145.4771 -89.3257 148.4775 -94.9885 30.2086 -85.1488 31.3852 156.5824 -61.2143 179.4509 59.3492 -176.5726 64.0926 -56.0091 57.4351 -61.8997 177.9987 -2.4329 175.7407 -178.1193 0.0542 -176.2632 3.4754 -0.3463 179.3924 178.1171 -0.9574 -0.1635 -179.2379 0.7353 -179.9847 -179.0015 0.2785 177.82 0.5595 -3.0919 179.6475 -177.9536 -0.8353 2.7645 179.8828 176.9527 -3.0305 0.2123 -179.7709 -177.1509 2.8842 -0.6015 179.4336 0.2741 179.8884 -179.7429 -0.1286 0.4971 -179.9565 -179.5377 0.0086 179.6016 -0.3762 -0.0113 -179.9891 -179.9898 -0.012 0.4662 -179.556 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00072 0.00141 0.00271 0.00286 0.00370 0.00672 0.00886 0.01072 0.01216 0.01467 0.01654 0.01748 0.01752 0.01808 0.01823 0.02036 0.02116 0.02359 0.02361 0.02371 0.02451 0.02654 0.02704 0.02740 0.02853 0.02969 0.03095 0.03566 0.03593 0.03628 0.04215 0.04240 0.04450 0.04551 0.04742 0.05086 0.05244 0.05803 0.05890 0.07088 0.07318 0.08092 0.08586 0.09192 0.10289 0.10625 0.10859 0.10898 0.11101 0.11366 0.11466 0.11649 0.11659 0.11684 0.12094 0.12176 0.12402 0.12447 0.14027 0.14910 0.15128 0.15369 0.15758 0.17249 0.17424 0.17528 0.18152 0.19183 0.19403 0.19630 0.20450 0.21287 0.21466 0.21689 0.22682 0.23223 0.23665 0.24160 0.24476 0.24742 0.25023 0.25449 0.27099 0.27729 0.28502 0.29559 0.30693 0.31221 0.31508 0.32585 0.33030 0.33353 0.33498 0.33626 0.33831 0.34306 0.34502 0.34796 0.35263 0.35791 0.35921 0.35957 0.36109 0.36181 0.36215 0.36389 0.36479 0.36863 0.37307 0.37910 0.38285 0.40031 0.40324 0.41331 0.42780 0.44411 0.44743 0.46027 0.46667 0.46787 0.47794 0.49879 0.50533 0.51091 0.51542 0.55625 Angle between quadratic step and forces= 73.37 degrees. 1 2 0.00013992 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 A74 A75 A76 A77 A78 A79 A80 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 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 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-0.00002 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 3.34000 3.34082 2.68706 2.74921 2.67936 2.71447 2.61422 2.61815 2.57218 2.74740 2.54371 2.49595 2.50434 2.57418 2.91093 2.90213 2.88209 2.85978 2.06891 2.05926 2.05387 2.05792 2.07126 2.64482 2.64453 2.06468 2.06822 2.06592 2.62947 2.62330 2.04419 2.62443 2.04479 2.62909 2.04606 2.03783 2.03998 2.63111 2.63476 2.63077 2.04729 2.63157 2.04619 2.62925 2.04609 2.62881 2.04616 1.90822 1.84996 2.08490 2.11997 1.91133 2.24706 1.79363 1.79696 1.85285 1.88988 1.94936 1.87242 1.93725 1.95726 1.79050 1.91986 1.87445 2.01182 1.92232 1.93533 1.95513 1.90614 1.88615 1.88412 1.92251 1.90953 1.79247 1.88613 1.92684 1.98583 1.94793 1.91975 2.16436 2.07480 2.04163 1.93023 1.91712 1.92903 1.88806 1.89910 1.89950 2.13181 2.02316 2.12781 2.13581 2.06733 2.08004 2.07964 2.11430 2.08913 2.07347 2.10718 2.10247 2.04260 2.13164 2.10792 1.92271 2.14229 2.21819 2.00010 2.12705 2.15602 2.03577 2.13612 2.10982 2.09010 2.08577 2.10731 2.08498 2.10415 2.09406 2.07934 2.09875 2.10507 2.08342 2.09537 2.10437 2.08265 2.08188 2.11865 -0.19511 -2.20098 1.91871 -0.19563 -2.34488 1.83042 0.53544 2.55317 -1.58616 -0.64562 -2.74962 1.43334 2.34114 -0.84896 2.59099 -0.60843 -3.05413 -0.00927 1.64787 -2.54894 -0.47310 -1.37673 0.70964 2.78549 0.01030 -3.13071 3.04607 -0.09493 0.00548 -3.13062 -0.00643 3.13454 0.00042 3.13642 -3.08667 1.09726 -0.98674 1.20352 -0.89573 -2.97973 -0.92792 -3.02717 1.17202 0.89214 -2.32607 2.95618 -0.26202 -1.23294 1.83203 0.50518 2.53907 -1.55899 2.59144 -1.65785 0.52727 -1.48613 0.54776 2.73289 -1.06822 3.13220 1.03599 -3.08160 1.11882 -0.97739 1.00262 -1.08014 3.10684 -0.04242 3.06728 -3.10874 0.00096 -3.07638 0.06064 -0.00604 3.13098 3.10870 -0.01672 -0.00287 -3.12829 0.01283 -3.14135 -3.12416 0.00484 3.10357 0.00978 -0.05397 3.13543 -3.10588 -0.01458 0.04826 3.13957 3.08841 -0.05288 0.00371 -3.13758 -3.09188 0.05034 -0.01051 3.13170 0.00479 3.13964 -3.13710 -0.00225 0.00869 -3.14083 -3.13353 0.00014 3.13463 -0.00658 -0.00020 -3.14141 -3.14141 -0.00021 0.00815 -3.13384 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.000793 0.000140 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.000184e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7674 1.7679 1.4219 1.4548 1.4178 1.4364 1.3834 1.3855 1.3611 1.4539 1.3461 1.3208 1.3252 1.3622 1.5404 1.5357 1.5251 1.5133 1.0948 1.0897 1.0869 1.089 1.0961 1.3996 1.3994 1.0926 1.0945 1.0932 1.3915 1.3882 1.0817 1.3888 1.0821 1.3913 1.0827 1.0784 1.0795 1.3923 1.3943 1.3921 1.0834 1.3926 1.0828 1.3913 1.0827 1.3911 1.0828 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 109.3319 105.9951 119.4561 121.465 109.5109 128.748 102.7677 102.9583 106.161 108.2817 111.6908 107.2828 110.9961 112.1411 102.588 110.0009 107.3965 115.2684 110.1413 110.887 112.0205 109.2139 108.0683 107.9519 110.1512 109.4086 102.7015 108.0677 110.4008 113.7799 111.6077 109.9929 124.0093 118.8769 116.9768 110.5956 109.8427 110.5248 108.1778 108.8107 108.8323 122.1431 115.9192 121.9145 122.3731 118.4496 119.1768 119.1549 121.14 119.6987 118.8013 120.7319 120.4628 117.0332 122.1331 120.7745 110.163 122.7443 127.0927 114.597 121.8712 123.531 116.641 122.3907 120.884 119.7541 119.5066 120.7393 119.4602 120.5588 119.9809 119.1376 120.249 120.6123 119.3711 120.0561 120.5713 119.3275 119.2828 121.3897 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 -11.1817 -126.1103 109.9322 -11.2065 -134.3492 104.8778 30.6803 146.2877 -90.8795 -36.9913 -157.5423 82.1243 134.1357 -48.6438 148.4563 -34.8565 -174.9933 -0.5307 94.4205 -146.0391 -27.1016 -78.8824 40.658 159.5955 0.5899 -179.3756 174.532 -5.4335 0.3137 -179.3715 -0.3686 179.595 0.0244 179.7036 -176.8472 62.8748 -56.53 68.9617 -51.3163 -170.7212 -53.1601 -173.4381 67.1571 51.1179 -133.2723 169.3801 -15.0101 -70.6391 104.9707 28.9431 145.4771 -89.3257 148.4775 -94.9885 30.2086 -85.1488 31.3852 156.5824 -61.2143 179.4509 59.3492 -176.5726 64.0926 -56.0091 57.4351 -61.8997 177.9987 -2.4329 175.7407 -178.1193 0.0542 -176.2632 3.4754 -0.3463 179.3924 178.1171 -0.9574 -0.1635 -179.2379 0.7353 -179.9847 -179.0015 0.2785 177.82 0.5595 -3.0919 179.6475 -177.9536 -0.8353 2.7645 179.8828 176.9527 -3.0305 0.2123 -179.7709 -177.1509 2.8842 -0.6015 179.4336 0.2741 179.8884 -179.7429 -0.1286 0.4971 -179.9565 -179.5377 0.0086 179.6016 -0.3762 -0.0113 -179.9891 -179.9898 -0.012 0.4662 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2752.1876047971 44 44 44 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 -0.0529608795 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 10.314337 0.000000 3.043034 11.422395 0.000000 4.595621 10.461618 2.270350 0.000000 5.040282 5.911535 6.438068 6.353348 0.000000 4.291865 9.477985 3.698965 2.936503 6.180757 0.000000 4.188657 8.555904 4.527957 4.028637 5.542724 1.361143 0.000000 6.214288 8.471943 5.690031 4.271371 6.663446 2.190418 2.257845 0.000000 3.207238 10.256720 1.421939 1.417841 5.723601 2.483132 3.340782 4.335049 0.000000 4.382296 12.148899 1.454843 2.313604 7.224106 4.659951 5.660884 6.419734 2.346938 0.000000 3.473876 10.479782 2.401860 2.383447 6.426301 1.453865 2.456082 3.605700 1.540403 3.476681 0.000000 5.020535 11.248583 2.325891 1.436431 6.782287 4.332034 5.368044 5.678192 2.279477 1.525141 3.550736 0.000000 2.777562 8.977753 2.448391 2.434985 4.189895 2.939314 3.215112 4.451244 1.535743 3.370941 2.552358 3.100205 0.000000 4.690381 12.708335 2.431622 3.645648 7.413913 5.977944 6.830486 7.760197 3.529760 1.513321 4.773726 2.566438 4.123149 0.000000 1.767444 8.886770 3.042407 3.755880 3.640464 3.701703 3.559326 5.278220 2.592635 4.185169 3.269430 4.275140 1.399580 4.625252 0.000000 4.046597 7.989489 3.599839 2.741625 3.676574 3.403871 3.578648 4.234909 2.528379 4.161016 3.498110 3.381810 1.399430 4.876327 2.386252 0.000000 2.685140 7.862528 4.385734 4.867219 2.364087 4.648068 4.184706 5.834664 3.870357 5.412316 4.513173 5.343073 2.440090 5.680679 1.391459 2.770788 0.000000 4.543541 6.825556 4.792914 4.124501 2.428318 4.415214 4.207111 4.903428 3.827433 5.390699 4.685327 4.647394 2.442497 5.885811 2.778615 1.388187 2.416928 0.000000 3.990098 6.754213 5.098913 5.002399 1.383385 4.936522 4.462315 5.655566 4.340745 5.913098 5.086944 5.486581 2.808042 6.230667 2.397448 2.392398 1.388789 1.391254 0.000000 5.570899 9.412595 4.573503 3.154609 6.797553 1.346069 2.210988 1.325241 3.289778 5.232578 2.524952 4.579562 3.785283 6.635836 4.771753 3.826785 5.604249 4.818084 5.610545 0.000000 5.439385 7.913342 5.596081 4.635569 5.876792 2.095673 1.320801 1.362198 4.284060 6.573514 3.492440 6.027403 4.097169 7.800174 4.587702 4.042731 4.997493 4.502337 4.945680 2.102729 0.000000 6.148162 4.528474 7.442127 7.033290 1.385463 6.574842 5.808291 6.606505 6.540831 8.217939 7.092848 7.603632 5.056097 8.547306 4.696485 4.306508 3.511691 2.971773 2.391296 6.995253 5.840551 0.000000 7.376871 4.027072 8.636717 8.188319 2.363895 7.918711 7.178698 7.833937 7.785137 9.308782 8.429743 8.639055 6.291060 9.516684 5.942001 5.450531 4.706648 4.066921 3.576503 8.265465 7.135863 1.392322 0.000000 6.295328 4.028611 7.526713 6.913825 2.435782 5.963306 5.056014 5.668625 6.448739 8.392027 6.729587 7.718859 5.092418 8.950130 4.872073 4.338452 3.896169 3.204720 2.901822 6.266572 4.858883 1.394257 2.423925 0.000000 8.548549 2.733275 9.761402 9.116677 3.646586 8.640144 7.827712 8.224780 8.798239 10.434826 9.325997 9.663551 7.354824 10.740880 7.098254 6.421036 5.910401 5.072832 4.756889 8.839907 7.569532 2.408430 1.392149 2.798921 0.000000 7.633919 2.732478 8.790872 7.985890 3.692184 6.887546 5.937356 6.190801 7.636657 9.621590 7.818892 8.845042 6.355807 10.238631 6.227878 5.502873 5.286382 4.406294 4.269940 7.000537 5.470444 2.406866 2.793912 1.392562 2.426366 0.000000 8.644720 1.767886 9.813518 9.010599 4.143890 8.172247 7.275516 7.479748 8.716728 10.559254 9.040857 9.740057 7.365789 11.051119 7.202966 6.426339 6.133600 5.194862 5.016831 8.262532 6.828842 2.760597 2.400027 2.403058 1.391337 1.391112 0.000000 5.043620 13.014515 2.065823 2.774134 8.230801 4.926233 6.057063 6.686678 2.947403 1.094818 3.689020 2.162081 4.227989 2.161056 5.053874 5.046490 6.349692 6.341025 6.894237 5.412619 6.952555 9.187970 10.315166 9.270088 11.408368 10.468499 11.461794 0.000000 4.303111 11.418121 2.648485 2.536064 7.473763 2.084219 3.279323 3.988385 2.143611 3.422200 1.089713 3.589753 3.472108 4.834698 4.270887 4.348447 5.559816 5.621186 6.119302 2.751527 4.150176 8.132164 9.455262 7.748200 10.333424 8.793932 10.022335 3.304172 0.000000 2.803438 10.674082 2.630253 3.325296 6.421960 2.067646 2.556749 4.228703 2.169708 3.947649 1.086862 4.326154 2.855846 5.053047 3.088193 4.014144 4.320362 5.034486 5.143681 3.337388 3.797687 7.163498 8.526067 6.825730 9.463161 7.962361 9.199306 4.170100 1.776480 0.000000 6.073704 11.869348 3.247332 2.054156 7.701026 4.930139 6.076158 6.045178 3.197540 2.202591 4.250479 1.089005 4.109840 3.149039 5.339753 4.223690 6.385765 5.471586 6.431676 4.927291 6.601146 8.440159 9.430268 8.510379 10.391324 9.558279 10.433891 2.404606 4.066156 5.119412 0.000000 5.068189 10.687875 2.839752 2.088619 6.118832 4.823112 5.670853 6.031209 2.722101 2.181418 4.177225 1.096064 2.981971 2.670244 4.079802 2.983807 4.932024 4.057275 4.914046 5.089817 6.285459 6.964151 7.895360 7.234938 8.953312 8.371274 9.150472 3.055122 4.437414 4.878766 1.789831 0.000000 4.593114 13.389353 2.702907 4.398947 7.924096 6.397246 7.200682 8.337025 4.031597 2.155719 5.069247 3.501449 4.667844 1.092581 4.929474 5.617099 6.017155 6.595753 6.763000 7.189261 8.278145 9.123811 10.123089 9.531997 11.384338 10.859149 11.701868 2.490181 5.084782 5.145610 4.080563 3.711355 0.000000 5.778665 13.345029 3.379262 4.161413 8.176701 6.756659 7.694330 8.408574 4.355636 2.147645 5.607088 2.855140 4.990909 1.094457 5.611086 5.558515 6.610289 6.560884 7.028335 7.263140 8.580906 9.272786 10.168913 9.708372 11.372735 10.958822 11.717265 2.508074 5.551342 5.996884 3.084892 2.918009 1.771344 0.000000 4.365784 11.966731 2.687456 3.809273 6.546206 6.047915 6.734070 7.756269 3.570830 2.155328 4.965842 2.803941 3.735198 1.093240 4.093359 4.377077 4.962559 5.198348 5.450503 6.750780 7.686297 7.721885 8.620540 8.247366 9.879529 9.552298 10.282225 3.068865 5.251225 5.200770 3.559350 2.491695 1.777412 1.779177 0.000000 4.912249 8.287853 3.834977 2.320015 4.557506 3.435486 3.883506 3.967618 2.686302 4.105603 3.635046 2.994041 2.137966 4.970770 3.366530 1.081742 3.852498 2.135735 3.371560 3.495401 4.131290 5.010950 6.066259 4.935333 6.914399 5.940244 6.843257 4.887517 4.286910 4.389344 3.618982 2.664084 5.829693 5.491875 4.611784 0.000000 2.803311 8.059539 5.094512 5.850549 2.570970 5.446994 4.844551 6.665027 4.749251 6.186176 5.267395 6.284450 3.422058 6.318147 2.159682 3.852748 1.082055 3.392886 2.142105 6.487460 5.694573 3.738584 4.822529 4.219136 6.040108 5.570561 6.337673 7.101560 6.310125 4.885376 7.349055 5.882561 6.509859 7.283434 5.574832 4.934417 0.000000 5.625974 6.176081 5.700181 4.723529 2.687036 5.090000 4.880393 5.167766 4.680711 6.142913 5.522990 5.202650 3.421026 6.632695 3.861341 2.153027 3.398314 1.082729 2.152967 5.247763 4.911389 2.804300 3.663148 3.033149 4.507371 4.005158 4.633055 7.077912 6.400076 5.972448 5.887782 4.535488 7.428010 7.192944 5.934209 2.468883 4.285847 0.000000 6.145674 10.182946 4.600202 2.912768 7.526196 2.131918 3.237159 2.154755 3.443385 4.982453 2.849991 4.234530 4.227984 6.446351 5.376334 4.242672 6.311300 5.367822 6.294447 1.078376 3.160574 7.768121 8.992962 7.118318 9.583529 7.844480 9.051793 5.015554 2.714224 3.817121 4.357721 4.872940 7.049242 6.940594 6.688366 3.688387 7.246424 5.738316 0.000000 5.982171 7.198573 6.518868 5.629839 5.830082 3.136821 2.101324 2.155346 5.222889 7.544826 4.479752 6.989954 4.821867 8.706990 5.114050 4.657920 5.266349 4.826337 5.117110 3.144857 1.079512 5.588769 6.829062 4.440850 7.111289 4.858520 6.238544 7.975692 5.185306 4.649001 7.592126 7.156500 9.174595 9.512826 8.511998 4.839066 5.843133 5.131405 4.174343 0.000000 7.539372 4.890302 8.799283 8.499448 2.564872 8.518861 7.862917 8.620252 8.087908 9.392488 8.877630 8.783077 6.574822 9.428213 6.158853 5.787864 4.891471 4.414271 3.840007 8.931162 7.941885 2.144323 1.083378 3.399279 2.157218 3.877166 3.389562 10.439950 9.897045 8.954935 9.585470 7.954366 10.015579 10.038878 8.463911 6.434049 4.926033 4.061634 9.607862 7.720806 0.000000 5.556426 4.881551 6.777146 6.196078 2.697942 4.966588 3.995351 4.758069 5.653121 7.732350 5.777945 7.124643 4.388470 8.408258 4.198492 3.792896 3.424852 2.917650 2.669840 5.336472 3.847123 2.156741 3.405589 1.082797 3.881698 2.149109 3.386218 8.548455 6.795874 5.846270 7.933801 6.770392 8.949525 9.215606 7.797608 4.419699 3.840403 3.022248 6.245211 3.464699 4.292037 0.000000 9.500486 2.873975 10.699313 10.050096 4.513550 9.694589 8.904660 9.250804 9.772389 11.314348 10.359743 10.521536 8.319778 11.544325 8.057872 7.356846 6.841591 5.994883 5.687806 9.868368 8.632774 3.392119 2.151530 3.881656 1.082743 3.406758 2.154625 12.308817 11.361649 10.506995 11.223823 9.755352 12.200864 12.131804 10.644914 7.816839 6.924317 5.369819 10.581888 8.166533 2.491344 4.964433 0.000000 8.001868 2.872016 9.089040 8.172913 4.579056 6.766984 5.761684 5.801523 7.855726 9.958580 7.846576 9.161341 6.706575 10.707990 6.662442 5.896036 5.867613 4.977343 4.957253 6.767493 5.102902 3.390428 3.876681 2.149893 3.406542 1.082781 2.154023 10.730288 8.772034 8.004485 9.829195 8.796047 11.323104 11.440180 10.104527 6.242430 6.186549 4.614995 7.637341 4.349451 4.959942 2.475956 4.299807 0.000000 C19H17Cl2N3O3 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 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2960691 0.0840822 0.0755342 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= 712 RedAO= T EigKep= 1.17D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 5.11D-07 NBFU= 709 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= 725 725 725 725 725 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.97441939946 -2044.97441940 1 2.038184579716e+03 -1.031275709680e+04 3.477467569667e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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. 13652 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 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= 740000000 NMat= 132 IRICut= 330 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 6.34D-14 1.00D-09 XBig12= 3.44D+02 8.54D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 6.34D-14 1.00D-09 XBig12= 5.39D+01 1.19D+00. 132 vectors produced by pass 2 Test12= 6.34D-14 1.00D-09 XBig12= 4.59D-01 6.48D-02. 132 vectors produced by pass 3 Test12= 6.34D-14 1.00D-09 XBig12= 2.43D-03 3.79D-03. 132 vectors produced by pass 4 Test12= 6.34D-14 1.00D-09 XBig12= 7.75D-06 1.89D-04. 128 vectors produced by pass 5 Test12= 6.34D-14 1.00D-09 XBig12= 1.73D-08 8.95D-06. 61 vectors produced by pass 6 Test12= 6.34D-14 1.00D-09 XBig12= 2.49D-11 2.63D-07. 4 vectors produced by pass 7 Test12= 6.34D-14 1.00D-09 XBig12= 3.25D-14 1.49D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 853 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 367.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 458.747 -19.165 334.351 20.892 -20.309 307.983 485.349 -16.818 383.466 31.270 -32.539 366.751 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT91779.700S Wed Jul 7 03:16:49 2021 2.05209436e+00 -1.08249539e+00 -1.64542077e+00 4.58747037e+02 -1.91645112e+01 3.34350824e+02 2.08921473e+01 -2.03085104e+01 3.07982923e+02 -6.5535 -6.1867 -3.2299 -0.0016 0.0009 0.0014 9.8214 15.6102 25.6369 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 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AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 7-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] 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 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/octanol/CON #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 difenoconazole_RR CONF3 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 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 12 12 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 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 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 0 2 2 2 0 0 0 0 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 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 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 739 A 712 A 712 1142 739 105 105 2752.1876047971 44 44 44 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 -0.0529608795 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 10.314337 0.000000 3.043034 11.422395 0.000000 4.595621 10.461618 2.270350 0.000000 5.040282 5.911535 6.438068 6.353348 0.000000 4.291865 9.477985 3.698965 2.936503 6.180757 0.000000 4.188657 8.555904 4.527957 4.028637 5.542724 1.361143 0.000000 6.214288 8.471943 5.690031 4.271371 6.663446 2.190418 2.257845 0.000000 3.207238 10.256720 1.421939 1.417841 5.723601 2.483132 3.340782 4.335049 0.000000 4.382296 12.148899 1.454843 2.313604 7.224106 4.659951 5.660884 6.419734 2.346938 0.000000 3.473876 10.479782 2.401860 2.383447 6.426301 1.453865 2.456082 3.605700 1.540403 3.476681 0.000000 5.020535 11.248583 2.325891 1.436431 6.782287 4.332034 5.368044 5.678192 2.279477 1.525141 3.550736 0.000000 2.777562 8.977753 2.448391 2.434985 4.189895 2.939314 3.215112 4.451244 1.535743 3.370941 2.552358 3.100205 0.000000 4.690381 12.708335 2.431622 3.645648 7.413913 5.977944 6.830486 7.760197 3.529760 1.513321 4.773726 2.566438 4.123149 0.000000 1.767444 8.886770 3.042407 3.755880 3.640464 3.701703 3.559326 5.278220 2.592635 4.185169 3.269430 4.275140 1.399580 4.625252 0.000000 4.046597 7.989489 3.599839 2.741625 3.676574 3.403871 3.578648 4.234909 2.528379 4.161016 3.498110 3.381810 1.399430 4.876327 2.386252 0.000000 2.685140 7.862528 4.385734 4.867219 2.364087 4.648068 4.184706 5.834664 3.870357 5.412316 4.513173 5.343073 2.440090 5.680679 1.391459 2.770788 0.000000 4.543541 6.825556 4.792914 4.124501 2.428318 4.415214 4.207111 4.903428 3.827433 5.390699 4.685327 4.647394 2.442497 5.885811 2.778615 1.388187 2.416928 0.000000 3.990098 6.754213 5.098913 5.002399 1.383385 4.936522 4.462315 5.655566 4.340745 5.913098 5.086944 5.486581 2.808042 6.230667 2.397448 2.392398 1.388789 1.391254 0.000000 5.570899 9.412595 4.573503 3.154609 6.797553 1.346069 2.210988 1.325241 3.289778 5.232578 2.524952 4.579562 3.785283 6.635836 4.771753 3.826785 5.604249 4.818084 5.610545 0.000000 5.439385 7.913342 5.596081 4.635569 5.876792 2.095673 1.320801 1.362198 4.284060 6.573514 3.492440 6.027403 4.097169 7.800174 4.587702 4.042731 4.997493 4.502337 4.945680 2.102729 0.000000 6.148162 4.528474 7.442127 7.033290 1.385463 6.574842 5.808291 6.606505 6.540831 8.217939 7.092848 7.603632 5.056097 8.547306 4.696485 4.306508 3.511691 2.971773 2.391296 6.995253 5.840551 0.000000 7.376871 4.027072 8.636717 8.188319 2.363895 7.918711 7.178698 7.833937 7.785137 9.308782 8.429743 8.639055 6.291060 9.516684 5.942001 5.450531 4.706648 4.066921 3.576503 8.265465 7.135863 1.392322 0.000000 6.295328 4.028611 7.526713 6.913825 2.435782 5.963306 5.056014 5.668625 6.448739 8.392027 6.729587 7.718859 5.092418 8.950130 4.872073 4.338452 3.896169 3.204720 2.901822 6.266572 4.858883 1.394257 2.423925 0.000000 8.548549 2.733275 9.761402 9.116677 3.646586 8.640144 7.827712 8.224780 8.798239 10.434826 9.325997 9.663551 7.354824 10.740880 7.098254 6.421036 5.910401 5.072832 4.756889 8.839907 7.569532 2.408430 1.392149 2.798921 0.000000 7.633919 2.732478 8.790872 7.985890 3.692184 6.887546 5.937356 6.190801 7.636657 9.621590 7.818892 8.845042 6.355807 10.238631 6.227878 5.502873 5.286382 4.406294 4.269940 7.000537 5.470444 2.406866 2.793912 1.392562 2.426366 0.000000 8.644720 1.767886 9.813518 9.010599 4.143890 8.172247 7.275516 7.479748 8.716728 10.559254 9.040857 9.740057 7.365789 11.051119 7.202966 6.426339 6.133600 5.194862 5.016831 8.262532 6.828842 2.760597 2.400027 2.403058 1.391337 1.391112 0.000000 5.043620 13.014515 2.065823 2.774134 8.230801 4.926233 6.057063 6.686678 2.947403 1.094818 3.689020 2.162081 4.227989 2.161056 5.053874 5.046490 6.349692 6.341025 6.894237 5.412619 6.952555 9.187970 10.315166 9.270088 11.408368 10.468499 11.461794 0.000000 4.303111 11.418121 2.648485 2.536064 7.473763 2.084219 3.279323 3.988385 2.143611 3.422200 1.089713 3.589753 3.472108 4.834698 4.270887 4.348447 5.559816 5.621186 6.119302 2.751527 4.150176 8.132164 9.455262 7.748200 10.333424 8.793932 10.022335 3.304172 0.000000 2.803438 10.674082 2.630253 3.325296 6.421960 2.067646 2.556749 4.228703 2.169708 3.947649 1.086862 4.326154 2.855846 5.053047 3.088193 4.014144 4.320362 5.034486 5.143681 3.337388 3.797687 7.163498 8.526067 6.825730 9.463161 7.962361 9.199306 4.170100 1.776480 0.000000 6.073704 11.869348 3.247332 2.054156 7.701026 4.930139 6.076158 6.045178 3.197540 2.202591 4.250479 1.089005 4.109840 3.149039 5.339753 4.223690 6.385765 5.471586 6.431676 4.927291 6.601146 8.440159 9.430268 8.510379 10.391324 9.558279 10.433891 2.404606 4.066156 5.119412 0.000000 5.068189 10.687875 2.839752 2.088619 6.118832 4.823112 5.670853 6.031209 2.722101 2.181418 4.177225 1.096064 2.981971 2.670244 4.079802 2.983807 4.932024 4.057275 4.914046 5.089817 6.285459 6.964151 7.895360 7.234938 8.953312 8.371274 9.150472 3.055122 4.437414 4.878766 1.789831 0.000000 4.593114 13.389353 2.702907 4.398947 7.924096 6.397246 7.200682 8.337025 4.031597 2.155719 5.069247 3.501449 4.667844 1.092581 4.929474 5.617099 6.017155 6.595753 6.763000 7.189261 8.278145 9.123811 10.123089 9.531997 11.384338 10.859149 11.701868 2.490181 5.084782 5.145610 4.080563 3.711355 0.000000 5.778665 13.345029 3.379262 4.161413 8.176701 6.756659 7.694330 8.408574 4.355636 2.147645 5.607088 2.855140 4.990909 1.094457 5.611086 5.558515 6.610289 6.560884 7.028335 7.263140 8.580906 9.272786 10.168913 9.708372 11.372735 10.958822 11.717265 2.508074 5.551342 5.996884 3.084892 2.918009 1.771344 0.000000 4.365784 11.966731 2.687456 3.809273 6.546206 6.047915 6.734070 7.756269 3.570830 2.155328 4.965842 2.803941 3.735198 1.093240 4.093359 4.377077 4.962559 5.198348 5.450503 6.750780 7.686297 7.721885 8.620540 8.247366 9.879529 9.552298 10.282225 3.068865 5.251225 5.200770 3.559350 2.491695 1.777412 1.779177 0.000000 4.912249 8.287853 3.834977 2.320015 4.557506 3.435486 3.883506 3.967618 2.686302 4.105603 3.635046 2.994041 2.137966 4.970770 3.366530 1.081742 3.852498 2.135735 3.371560 3.495401 4.131290 5.010950 6.066259 4.935333 6.914399 5.940244 6.843257 4.887517 4.286910 4.389344 3.618982 2.664084 5.829693 5.491875 4.611784 0.000000 2.803311 8.059539 5.094512 5.850549 2.570970 5.446994 4.844551 6.665027 4.749251 6.186176 5.267395 6.284450 3.422058 6.318147 2.159682 3.852748 1.082055 3.392886 2.142105 6.487460 5.694573 3.738584 4.822529 4.219136 6.040108 5.570561 6.337673 7.101560 6.310125 4.885376 7.349055 5.882561 6.509859 7.283434 5.574832 4.934417 0.000000 5.625974 6.176081 5.700181 4.723529 2.687036 5.090000 4.880393 5.167766 4.680711 6.142913 5.522990 5.202650 3.421026 6.632695 3.861341 2.153027 3.398314 1.082729 2.152967 5.247763 4.911389 2.804300 3.663148 3.033149 4.507371 4.005158 4.633055 7.077912 6.400076 5.972448 5.887782 4.535488 7.428010 7.192944 5.934209 2.468883 4.285847 0.000000 6.145674 10.182946 4.600202 2.912768 7.526196 2.131918 3.237159 2.154755 3.443385 4.982453 2.849991 4.234530 4.227984 6.446351 5.376334 4.242672 6.311300 5.367822 6.294447 1.078376 3.160574 7.768121 8.992962 7.118318 9.583529 7.844480 9.051793 5.015554 2.714224 3.817121 4.357721 4.872940 7.049242 6.940594 6.688366 3.688387 7.246424 5.738316 0.000000 5.982171 7.198573 6.518868 5.629839 5.830082 3.136821 2.101324 2.155346 5.222889 7.544826 4.479752 6.989954 4.821867 8.706990 5.114050 4.657920 5.266349 4.826337 5.117110 3.144857 1.079512 5.588769 6.829062 4.440850 7.111289 4.858520 6.238544 7.975692 5.185306 4.649001 7.592126 7.156500 9.174595 9.512826 8.511998 4.839066 5.843133 5.131405 4.174343 0.000000 7.539372 4.890302 8.799283 8.499448 2.564872 8.518861 7.862917 8.620252 8.087908 9.392488 8.877630 8.783077 6.574822 9.428213 6.158853 5.787864 4.891471 4.414271 3.840007 8.931162 7.941885 2.144323 1.083378 3.399279 2.157218 3.877166 3.389562 10.439950 9.897045 8.954935 9.585470 7.954366 10.015579 10.038878 8.463911 6.434049 4.926033 4.061634 9.607862 7.720806 0.000000 5.556426 4.881551 6.777146 6.196078 2.697942 4.966588 3.995351 4.758069 5.653121 7.732350 5.777945 7.124643 4.388470 8.408258 4.198492 3.792896 3.424852 2.917650 2.669840 5.336472 3.847123 2.156741 3.405589 1.082797 3.881698 2.149109 3.386218 8.548455 6.795874 5.846270 7.933801 6.770392 8.949525 9.215606 7.797608 4.419699 3.840403 3.022248 6.245211 3.464699 4.292037 0.000000 9.500486 2.873975 10.699313 10.050096 4.513550 9.694589 8.904660 9.250804 9.772389 11.314348 10.359743 10.521536 8.319778 11.544325 8.057872 7.356846 6.841591 5.994883 5.687806 9.868368 8.632774 3.392119 2.151530 3.881656 1.082743 3.406758 2.154625 12.308817 11.361649 10.506995 11.223823 9.755352 12.200864 12.131804 10.644914 7.816839 6.924317 5.369819 10.581888 8.166533 2.491344 4.964433 0.000000 8.001868 2.872016 9.089040 8.172913 4.579056 6.766984 5.761684 5.801523 7.855726 9.958580 7.846576 9.161341 6.706575 10.707990 6.662442 5.896036 5.867613 4.977343 4.957253 6.767493 5.102902 3.390428 3.876681 2.149893 3.406542 1.082781 2.154023 10.730288 8.772034 8.004485 9.829195 8.796047 11.323104 11.440180 10.104527 6.242430 6.186549 4.614995 7.637341 4.349451 4.959942 2.475956 4.299807 0.000000 C19H17Cl2N3O3 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 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2960691 0.0840822 0.0755342 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= 712 RedAO= T EigKep= 1.17D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 5.11D-07 NBFU= 709 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= 725 725 725 725 725 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.97441939963 -2044.97441940 1 2.038184577919e+03 -1.031275709883e+04 3.477467573497e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 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. PT733.700S Wed Jul 7 03:17:39 2021 GINC-CIBELES21 PAULAPLA 07-Jul-2021 0 Wavefunction difenoconazole_RR CONF3 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9744194 RMSD=7.369e-09 Dipole=2.0626188,-1.371267,-1.3984045 Quadrupole=10.9374068,-9.0308825,-1.9065243,3.1929804,-10.2754761,8.3496018 PG=C01[X(C19H17Cl2N3O3)] 0 2.0207496589 -1.6042939079 2.6904814637 0 -6.9372342596 1.6071181597 -1.2878221473 0 4.0238429931 -1.0906371671 0.4580320265 0 3.4406198786 0.2864441973 -1.250179277 0 -2.3676793186 -1.8262440705 0.2212967351 0 2.3143198113 2.1813863484 0.6898445041 0 1.1573652543 2.2857173755 1.3992686511 0 1.1884496338 3.7859066224 -0.2878385232 0 3.085842577 -0.0955475479 0.0683383671 0 4.7899341891 -1.5120627744 -0.7047543464 0 3.2853733807 1.1365511467 0.971090195 0 4.0181613532 -0.8797482122 -1.8582712309 0 1.6444766746 -0.623151889 0.1193664913 0 4.8854679548 -3.0219007795 -0.7422222523 0 1.0859942068 -1.2687910345 1.2284520282 0 0.7955116907 -0.3759514794 -0.9653244205 0 -0.2511812698 -1.6523525982 1.2600975323 0 -0.5406570335 -0.7524008443 -0.9642746834 0 -1.0579445399 -1.3848756368 0.1617701331 0 2.3085594293 3.0781395999 -0.3139987602 0 0.5205852274 3.261529895 0.7773232535 0 -3.3919533883 -0.9731384307 -0.1563027517 0 -4.5186914274 -1.5628973359 -0.7230532416 0 -3.3437689023 0.4007059659 0.0764663569 0 -5.6123946356 -0.7734396679 -1.0675074594 0 -4.4334081763 1.193502736 -0.2748015622 0 -5.5553453462 0.5984005069 -0.842519913 0 5.7837249416 -1.0599684821 -0.6234022984 0 4.2889818229 1.5228995312 0.7950790846 0 3.1847667766 0.8552864821 2.0160959166 0 4.6502784131 -0.552877608 -2.6825980173 0 3.2313781166 -1.5458307135 -2.2306463951 0 5.3988763453 -3.3966912134 0.1464157972 0 5.4538380001 -3.3364381587 -1.6230497239 0 3.8884448457 -3.4680448861 -0.7877680581 0 1.1999458609 0.1308019633 -1.831234225 0 -0.6730253229 -2.1399721462 2.1290729124 0 -1.1737498745 -0.5480126334 -1.8185119441 0 3.1210663882 3.1722054811 -1.0167640989 0 -0.4486717886 3.6079391187 1.1027283263 0 -4.5335565644 -2.6331252696 -0.8906785857 0 -2.4683914062 0.8525541551 0.5259071018 0 -6.4920041458 -1.2234248218 -1.5103756464 0 -4.406048275 2.2615685681 -0.0990121025 Gaussian 16 7-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] 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 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/octanol/CON #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 difenoconazole_RR CONF3 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 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 12 12 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 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 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 0 2 2 2 0 0 0 0 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 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 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 739 A 712 A 712 1142 739 105 105 2752.1876047971 44 44 44 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 -0.0529608795 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 10.314337 0.000000 3.043034 11.422395 0.000000 4.595621 10.461618 2.270350 0.000000 5.040282 5.911535 6.438068 6.353348 0.000000 4.291865 9.477985 3.698965 2.936503 6.180757 0.000000 4.188657 8.555904 4.527957 4.028637 5.542724 1.361143 0.000000 6.214288 8.471943 5.690031 4.271371 6.663446 2.190418 2.257845 0.000000 3.207238 10.256720 1.421939 1.417841 5.723601 2.483132 3.340782 4.335049 0.000000 4.382296 12.148899 1.454843 2.313604 7.224106 4.659951 5.660884 6.419734 2.346938 0.000000 3.473876 10.479782 2.401860 2.383447 6.426301 1.453865 2.456082 3.605700 1.540403 3.476681 0.000000 5.020535 11.248583 2.325891 1.436431 6.782287 4.332034 5.368044 5.678192 2.279477 1.525141 3.550736 0.000000 2.777562 8.977753 2.448391 2.434985 4.189895 2.939314 3.215112 4.451244 1.535743 3.370941 2.552358 3.100205 0.000000 4.690381 12.708335 2.431622 3.645648 7.413913 5.977944 6.830486 7.760197 3.529760 1.513321 4.773726 2.566438 4.123149 0.000000 1.767444 8.886770 3.042407 3.755880 3.640464 3.701703 3.559326 5.278220 2.592635 4.185169 3.269430 4.275140 1.399580 4.625252 0.000000 4.046597 7.989489 3.599839 2.741625 3.676574 3.403871 3.578648 4.234909 2.528379 4.161016 3.498110 3.381810 1.399430 4.876327 2.386252 0.000000 2.685140 7.862528 4.385734 4.867219 2.364087 4.648068 4.184706 5.834664 3.870357 5.412316 4.513173 5.343073 2.440090 5.680679 1.391459 2.770788 0.000000 4.543541 6.825556 4.792914 4.124501 2.428318 4.415214 4.207111 4.903428 3.827433 5.390699 4.685327 4.647394 2.442497 5.885811 2.778615 1.388187 2.416928 0.000000 3.990098 6.754213 5.098913 5.002399 1.383385 4.936522 4.462315 5.655566 4.340745 5.913098 5.086944 5.486581 2.808042 6.230667 2.397448 2.392398 1.388789 1.391254 0.000000 5.570899 9.412595 4.573503 3.154609 6.797553 1.346069 2.210988 1.325241 3.289778 5.232578 2.524952 4.579562 3.785283 6.635836 4.771753 3.826785 5.604249 4.818084 5.610545 0.000000 5.439385 7.913342 5.596081 4.635569 5.876792 2.095673 1.320801 1.362198 4.284060 6.573514 3.492440 6.027403 4.097169 7.800174 4.587702 4.042731 4.997493 4.502337 4.945680 2.102729 0.000000 6.148162 4.528474 7.442127 7.033290 1.385463 6.574842 5.808291 6.606505 6.540831 8.217939 7.092848 7.603632 5.056097 8.547306 4.696485 4.306508 3.511691 2.971773 2.391296 6.995253 5.840551 0.000000 7.376871 4.027072 8.636717 8.188319 2.363895 7.918711 7.178698 7.833937 7.785137 9.308782 8.429743 8.639055 6.291060 9.516684 5.942001 5.450531 4.706648 4.066921 3.576503 8.265465 7.135863 1.392322 0.000000 6.295328 4.028611 7.526713 6.913825 2.435782 5.963306 5.056014 5.668625 6.448739 8.392027 6.729587 7.718859 5.092418 8.950130 4.872073 4.338452 3.896169 3.204720 2.901822 6.266572 4.858883 1.394257 2.423925 0.000000 8.548549 2.733275 9.761402 9.116677 3.646586 8.640144 7.827712 8.224780 8.798239 10.434826 9.325997 9.663551 7.354824 10.740880 7.098254 6.421036 5.910401 5.072832 4.756889 8.839907 7.569532 2.408430 1.392149 2.798921 0.000000 7.633919 2.732478 8.790872 7.985890 3.692184 6.887546 5.937356 6.190801 7.636657 9.621590 7.818892 8.845042 6.355807 10.238631 6.227878 5.502873 5.286382 4.406294 4.269940 7.000537 5.470444 2.406866 2.793912 1.392562 2.426366 0.000000 8.644720 1.767886 9.813518 9.010599 4.143890 8.172247 7.275516 7.479748 8.716728 10.559254 9.040857 9.740057 7.365789 11.051119 7.202966 6.426339 6.133600 5.194862 5.016831 8.262532 6.828842 2.760597 2.400027 2.403058 1.391337 1.391112 0.000000 5.043620 13.014515 2.065823 2.774134 8.230801 4.926233 6.057063 6.686678 2.947403 1.094818 3.689020 2.162081 4.227989 2.161056 5.053874 5.046490 6.349692 6.341025 6.894237 5.412619 6.952555 9.187970 10.315166 9.270088 11.408368 10.468499 11.461794 0.000000 4.303111 11.418121 2.648485 2.536064 7.473763 2.084219 3.279323 3.988385 2.143611 3.422200 1.089713 3.589753 3.472108 4.834698 4.270887 4.348447 5.559816 5.621186 6.119302 2.751527 4.150176 8.132164 9.455262 7.748200 10.333424 8.793932 10.022335 3.304172 0.000000 2.803438 10.674082 2.630253 3.325296 6.421960 2.067646 2.556749 4.228703 2.169708 3.947649 1.086862 4.326154 2.855846 5.053047 3.088193 4.014144 4.320362 5.034486 5.143681 3.337388 3.797687 7.163498 8.526067 6.825730 9.463161 7.962361 9.199306 4.170100 1.776480 0.000000 6.073704 11.869348 3.247332 2.054156 7.701026 4.930139 6.076158 6.045178 3.197540 2.202591 4.250479 1.089005 4.109840 3.149039 5.339753 4.223690 6.385765 5.471586 6.431676 4.927291 6.601146 8.440159 9.430268 8.510379 10.391324 9.558279 10.433891 2.404606 4.066156 5.119412 0.000000 5.068189 10.687875 2.839752 2.088619 6.118832 4.823112 5.670853 6.031209 2.722101 2.181418 4.177225 1.096064 2.981971 2.670244 4.079802 2.983807 4.932024 4.057275 4.914046 5.089817 6.285459 6.964151 7.895360 7.234938 8.953312 8.371274 9.150472 3.055122 4.437414 4.878766 1.789831 0.000000 4.593114 13.389353 2.702907 4.398947 7.924096 6.397246 7.200682 8.337025 4.031597 2.155719 5.069247 3.501449 4.667844 1.092581 4.929474 5.617099 6.017155 6.595753 6.763000 7.189261 8.278145 9.123811 10.123089 9.531997 11.384338 10.859149 11.701868 2.490181 5.084782 5.145610 4.080563 3.711355 0.000000 5.778665 13.345029 3.379262 4.161413 8.176701 6.756659 7.694330 8.408574 4.355636 2.147645 5.607088 2.855140 4.990909 1.094457 5.611086 5.558515 6.610289 6.560884 7.028335 7.263140 8.580906 9.272786 10.168913 9.708372 11.372735 10.958822 11.717265 2.508074 5.551342 5.996884 3.084892 2.918009 1.771344 0.000000 4.365784 11.966731 2.687456 3.809273 6.546206 6.047915 6.734070 7.756269 3.570830 2.155328 4.965842 2.803941 3.735198 1.093240 4.093359 4.377077 4.962559 5.198348 5.450503 6.750780 7.686297 7.721885 8.620540 8.247366 9.879529 9.552298 10.282225 3.068865 5.251225 5.200770 3.559350 2.491695 1.777412 1.779177 0.000000 4.912249 8.287853 3.834977 2.320015 4.557506 3.435486 3.883506 3.967618 2.686302 4.105603 3.635046 2.994041 2.137966 4.970770 3.366530 1.081742 3.852498 2.135735 3.371560 3.495401 4.131290 5.010950 6.066259 4.935333 6.914399 5.940244 6.843257 4.887517 4.286910 4.389344 3.618982 2.664084 5.829693 5.491875 4.611784 0.000000 2.803311 8.059539 5.094512 5.850549 2.570970 5.446994 4.844551 6.665027 4.749251 6.186176 5.267395 6.284450 3.422058 6.318147 2.159682 3.852748 1.082055 3.392886 2.142105 6.487460 5.694573 3.738584 4.822529 4.219136 6.040108 5.570561 6.337673 7.101560 6.310125 4.885376 7.349055 5.882561 6.509859 7.283434 5.574832 4.934417 0.000000 5.625974 6.176081 5.700181 4.723529 2.687036 5.090000 4.880393 5.167766 4.680711 6.142913 5.522990 5.202650 3.421026 6.632695 3.861341 2.153027 3.398314 1.082729 2.152967 5.247763 4.911389 2.804300 3.663148 3.033149 4.507371 4.005158 4.633055 7.077912 6.400076 5.972448 5.887782 4.535488 7.428010 7.192944 5.934209 2.468883 4.285847 0.000000 6.145674 10.182946 4.600202 2.912768 7.526196 2.131918 3.237159 2.154755 3.443385 4.982453 2.849991 4.234530 4.227984 6.446351 5.376334 4.242672 6.311300 5.367822 6.294447 1.078376 3.160574 7.768121 8.992962 7.118318 9.583529 7.844480 9.051793 5.015554 2.714224 3.817121 4.357721 4.872940 7.049242 6.940594 6.688366 3.688387 7.246424 5.738316 0.000000 5.982171 7.198573 6.518868 5.629839 5.830082 3.136821 2.101324 2.155346 5.222889 7.544826 4.479752 6.989954 4.821867 8.706990 5.114050 4.657920 5.266349 4.826337 5.117110 3.144857 1.079512 5.588769 6.829062 4.440850 7.111289 4.858520 6.238544 7.975692 5.185306 4.649001 7.592126 7.156500 9.174595 9.512826 8.511998 4.839066 5.843133 5.131405 4.174343 0.000000 7.539372 4.890302 8.799283 8.499448 2.564872 8.518861 7.862917 8.620252 8.087908 9.392488 8.877630 8.783077 6.574822 9.428213 6.158853 5.787864 4.891471 4.414271 3.840007 8.931162 7.941885 2.144323 1.083378 3.399279 2.157218 3.877166 3.389562 10.439950 9.897045 8.954935 9.585470 7.954366 10.015579 10.038878 8.463911 6.434049 4.926033 4.061634 9.607862 7.720806 0.000000 5.556426 4.881551 6.777146 6.196078 2.697942 4.966588 3.995351 4.758069 5.653121 7.732350 5.777945 7.124643 4.388470 8.408258 4.198492 3.792896 3.424852 2.917650 2.669840 5.336472 3.847123 2.156741 3.405589 1.082797 3.881698 2.149109 3.386218 8.548455 6.795874 5.846270 7.933801 6.770392 8.949525 9.215606 7.797608 4.419699 3.840403 3.022248 6.245211 3.464699 4.292037 0.000000 9.500486 2.873975 10.699313 10.050096 4.513550 9.694589 8.904660 9.250804 9.772389 11.314348 10.359743 10.521536 8.319778 11.544325 8.057872 7.356846 6.841591 5.994883 5.687806 9.868368 8.632774 3.392119 2.151530 3.881656 1.082743 3.406758 2.154625 12.308817 11.361649 10.506995 11.223823 9.755352 12.200864 12.131804 10.644914 7.816839 6.924317 5.369819 10.581888 8.166533 2.491344 4.964433 0.000000 8.001868 2.872016 9.089040 8.172913 4.579056 6.766984 5.761684 5.801523 7.855726 9.958580 7.846576 9.161341 6.706575 10.707990 6.662442 5.896036 5.867613 4.977343 4.957253 6.767493 5.102902 3.390428 3.876681 2.149893 3.406542 1.082781 2.154023 10.730288 8.772034 8.004485 9.829195 8.796047 11.323104 11.440180 10.104527 6.242430 6.186549 4.614995 7.637341 4.349451 4.959942 2.475956 4.299807 0.000000 C19H17Cl2N3O3 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 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2960691 0.0840822 0.0755342 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= 712 RedAO= T EigKep= 1.17D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 5.11D-07 NBFU= 709 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= 725 725 725 725 725 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.97441939963 -2044.97441940 1 2.038184577919e+03 -1.031275709883e+04 3.477467573497e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 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 4.5925 269.97 0.0316 0.000 101 109 -0.10300 104 107 0.10212 105 106 0.66807 -2044.80564677 2 Singlet-A 4.8110 257.71 0.3201 0.000 105 107 0.68127 3 Singlet-A 4.9568 250.13 0.0241 0.000 101 107 -0.16148 101 109 -0.12171 103 106 -0.14301 103 107 0.13651 104 106 -0.12017 104 107 -0.14308 105 108 0.58742 4 Singlet-A 5.2763 234.99 0.0326 0.000 103 106 0.29369 103 107 -0.18263 104 106 0.41094 104 107 0.19459 105 108 0.31523 105 109 -0.18494 5 Singlet-A 5.3651 231.10 0.0266 0.000 104 107 0.34245 104 108 -0.11616 105 109 0.57884 6 Singlet-A 5.4930 225.71 0.2157 0.000 101 107 0.10800 103 106 -0.21838 103 108 0.13138 104 106 0.47502 104 107 -0.23095 104 108 0.20094 105 106 0.10648 105 109 0.17625 105 110 -0.16558 7 Singlet-A 5.5219 224.53 0.0402 0.000 104 106 0.12149 104 110 0.11592 105 110 0.66658 8 Singlet-A 5.6057 221.17 0.0032 0.000 102 106 0.53215 102 107 -0.18898 102 108 -0.19684 103 106 0.23208 104 108 0.19106 9 Singlet-A 5.6267 220.35 0.0069 0.000 102 106 0.21849 102 107 -0.11278 103 106 -0.14472 103 107 -0.16971 104 108 -0.11521 105 111 0.44653 105 112 -0.23583 105 113 0.25442 10 Singlet-A 5.6444 219.66 0.0007 0.000 102 106 -0.14404 102 107 0.14803 103 106 0.27197 103 107 0.35939 103 108 0.12794 104 108 0.25235 105 111 0.25542 105 112 -0.15354 105 113 0.16610 PT37341.100S Wed Jul 7 03:56:49 2021 GINC-CIBELES21 PAULAPLA 07-Jul-2021 0 Electronic spectrum difenoconazole_RR CONF3 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9744194 RMSD=7.147e-09 PG=C01 [X(C19H17Cl2N3O3)] 0 2.0207496589 -1.6042939079 2.6904814637 0 -6.9372342596 1.6071181597 -1.2878221473 0 4.0238429931 -1.0906371671 0.4580320265 0 3.4406198786 0.2864441973 -1.250179277 0 -2.3676793186 -1.8262440705 0.2212967351 0 2.3143198113 2.1813863484 0.6898445041 0 1.1573652543 2.2857173755 1.3992686511 0 1.1884496338 3.7859066224 -0.2878385232 0 3.085842577 -0.0955475479 0.0683383671 0 4.7899341891 -1.5120627744 -0.7047543464 0 3.2853733807 1.1365511467 0.971090195 0 4.0181613532 -0.8797482122 -1.8582712309 0 1.6444766746 -0.623151889 0.1193664913 0 4.8854679548 -3.0219007795 -0.7422222523 0 1.0859942068 -1.2687910345 1.2284520282 0 0.7955116907 -0.3759514794 -0.9653244205 0 -0.2511812698 -1.6523525982 1.2600975323 0 -0.5406570335 -0.7524008443 -0.9642746834 0 -1.0579445399 -1.3848756368 0.1617701331 0 2.3085594293 3.0781395999 -0.3139987602 0 0.5205852274 3.261529895 0.7773232535 0 -3.3919533883 -0.9731384307 -0.1563027517 0 -4.5186914274 -1.5628973359 -0.7230532416 0 -3.3437689023 0.4007059659 0.0764663569 0 -5.6123946356 -0.7734396679 -1.0675074594 0 -4.4334081763 1.193502736 -0.2748015622 0 -5.5553453462 0.5984005069 -0.842519913 0 5.7837249416 -1.0599684821 -0.6234022984 0 4.2889818229 1.5228995312 0.7950790846 0 3.1847667766 0.8552864821 2.0160959166 0 4.6502784131 -0.552877608 -2.6825980173 0 3.2313781166 -1.5458307135 -2.2306463951 0 5.3988763453 -3.3966912134 0.1464157972 0 5.4538380001 -3.3364381587 -1.6230497239 0 3.8884448457 -3.4680448861 -0.7877680581 0 1.1999458609 0.1308019633 -1.831234225 0 -0.6730253229 -2.1399721462 2.1290729124 0 -1.1737498745 -0.5480126334 -1.8185119441 0 3.1210663882 3.1722054811 -1.0167640989 0 -0.4486717886 3.6079391187 1.1027283263 0 -4.5335565644 -2.6331252696 -0.8906785857 0 -2.4683914062 0.8525541551 0.5259071018 0 -6.4920041458 -1.2234248218 -1.5103756464 0 -4.406048275 2.2615685681 -0.0990121025 Gaussian 16 7-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] 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 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/octanol/CON #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 difenoconazole_RR CONF3 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 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 12 12 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 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 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 0 2 2 2 0 0 0 0 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 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 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 1384 A 1222 A 1222 1787 1384 105 105 2752.1876047971 44 44 44 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 -0.0529608795 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 10.314337 0.000000 3.043034 11.422395 0.000000 4.595621 10.461618 2.270350 0.000000 5.040282 5.911535 6.438068 6.353348 0.000000 4.291865 9.477985 3.698965 2.936503 6.180757 0.000000 4.188657 8.555904 4.527957 4.028637 5.542724 1.361143 0.000000 6.214288 8.471943 5.690031 4.271371 6.663446 2.190418 2.257845 0.000000 3.207238 10.256720 1.421939 1.417841 5.723601 2.483132 3.340782 4.335049 0.000000 4.382296 12.148899 1.454843 2.313604 7.224106 4.659951 5.660884 6.419734 2.346938 0.000000 3.473876 10.479782 2.401860 2.383447 6.426301 1.453865 2.456082 3.605700 1.540403 3.476681 0.000000 5.020535 11.248583 2.325891 1.436431 6.782287 4.332034 5.368044 5.678192 2.279477 1.525141 3.550736 0.000000 2.777562 8.977753 2.448391 2.434985 4.189895 2.939314 3.215112 4.451244 1.535743 3.370941 2.552358 3.100205 0.000000 4.690381 12.708335 2.431622 3.645648 7.413913 5.977944 6.830486 7.760197 3.529760 1.513321 4.773726 2.566438 4.123149 0.000000 1.767444 8.886770 3.042407 3.755880 3.640464 3.701703 3.559326 5.278220 2.592635 4.185169 3.269430 4.275140 1.399580 4.625252 0.000000 4.046597 7.989489 3.599839 2.741625 3.676574 3.403871 3.578648 4.234909 2.528379 4.161016 3.498110 3.381810 1.399430 4.876327 2.386252 0.000000 2.685140 7.862528 4.385734 4.867219 2.364087 4.648068 4.184706 5.834664 3.870357 5.412316 4.513173 5.343073 2.440090 5.680679 1.391459 2.770788 0.000000 4.543541 6.825556 4.792914 4.124501 2.428318 4.415214 4.207111 4.903428 3.827433 5.390699 4.685327 4.647394 2.442497 5.885811 2.778615 1.388187 2.416928 0.000000 3.990098 6.754213 5.098913 5.002399 1.383385 4.936522 4.462315 5.655566 4.340745 5.913098 5.086944 5.486581 2.808042 6.230667 2.397448 2.392398 1.388789 1.391254 0.000000 5.570899 9.412595 4.573503 3.154609 6.797553 1.346069 2.210988 1.325241 3.289778 5.232578 2.524952 4.579562 3.785283 6.635836 4.771753 3.826785 5.604249 4.818084 5.610545 0.000000 5.439385 7.913342 5.596081 4.635569 5.876792 2.095673 1.320801 1.362198 4.284060 6.573514 3.492440 6.027403 4.097169 7.800174 4.587702 4.042731 4.997493 4.502337 4.945680 2.102729 0.000000 6.148162 4.528474 7.442127 7.033290 1.385463 6.574842 5.808291 6.606505 6.540831 8.217939 7.092848 7.603632 5.056097 8.547306 4.696485 4.306508 3.511691 2.971773 2.391296 6.995253 5.840551 0.000000 7.376871 4.027072 8.636717 8.188319 2.363895 7.918711 7.178698 7.833937 7.785137 9.308782 8.429743 8.639055 6.291060 9.516684 5.942001 5.450531 4.706648 4.066921 3.576503 8.265465 7.135863 1.392322 0.000000 6.295328 4.028611 7.526713 6.913825 2.435782 5.963306 5.056014 5.668625 6.448739 8.392027 6.729587 7.718859 5.092418 8.950130 4.872073 4.338452 3.896169 3.204720 2.901822 6.266572 4.858883 1.394257 2.423925 0.000000 8.548549 2.733275 9.761402 9.116677 3.646586 8.640144 7.827712 8.224780 8.798239 10.434826 9.325997 9.663551 7.354824 10.740880 7.098254 6.421036 5.910401 5.072832 4.756889 8.839907 7.569532 2.408430 1.392149 2.798921 0.000000 7.633919 2.732478 8.790872 7.985890 3.692184 6.887546 5.937356 6.190801 7.636657 9.621590 7.818892 8.845042 6.355807 10.238631 6.227878 5.502873 5.286382 4.406294 4.269940 7.000537 5.470444 2.406866 2.793912 1.392562 2.426366 0.000000 8.644720 1.767886 9.813518 9.010599 4.143890 8.172247 7.275516 7.479748 8.716728 10.559254 9.040857 9.740057 7.365789 11.051119 7.202966 6.426339 6.133600 5.194862 5.016831 8.262532 6.828842 2.760597 2.400027 2.403058 1.391337 1.391112 0.000000 5.043620 13.014515 2.065823 2.774134 8.230801 4.926233 6.057063 6.686678 2.947403 1.094818 3.689020 2.162081 4.227989 2.161056 5.053874 5.046490 6.349692 6.341025 6.894237 5.412619 6.952555 9.187970 10.315166 9.270088 11.408368 10.468499 11.461794 0.000000 4.303111 11.418121 2.648485 2.536064 7.473763 2.084219 3.279323 3.988385 2.143611 3.422200 1.089713 3.589753 3.472108 4.834698 4.270887 4.348447 5.559816 5.621186 6.119302 2.751527 4.150176 8.132164 9.455262 7.748200 10.333424 8.793932 10.022335 3.304172 0.000000 2.803438 10.674082 2.630253 3.325296 6.421960 2.067646 2.556749 4.228703 2.169708 3.947649 1.086862 4.326154 2.855846 5.053047 3.088193 4.014144 4.320362 5.034486 5.143681 3.337388 3.797687 7.163498 8.526067 6.825730 9.463161 7.962361 9.199306 4.170100 1.776480 0.000000 6.073704 11.869348 3.247332 2.054156 7.701026 4.930139 6.076158 6.045178 3.197540 2.202591 4.250479 1.089005 4.109840 3.149039 5.339753 4.223690 6.385765 5.471586 6.431676 4.927291 6.601146 8.440159 9.430268 8.510379 10.391324 9.558279 10.433891 2.404606 4.066156 5.119412 0.000000 5.068189 10.687875 2.839752 2.088619 6.118832 4.823112 5.670853 6.031209 2.722101 2.181418 4.177225 1.096064 2.981971 2.670244 4.079802 2.983807 4.932024 4.057275 4.914046 5.089817 6.285459 6.964151 7.895360 7.234938 8.953312 8.371274 9.150472 3.055122 4.437414 4.878766 1.789831 0.000000 4.593114 13.389353 2.702907 4.398947 7.924096 6.397246 7.200682 8.337025 4.031597 2.155719 5.069247 3.501449 4.667844 1.092581 4.929474 5.617099 6.017155 6.595753 6.763000 7.189261 8.278145 9.123811 10.123089 9.531997 11.384338 10.859149 11.701868 2.490181 5.084782 5.145610 4.080563 3.711355 0.000000 5.778665 13.345029 3.379262 4.161413 8.176701 6.756659 7.694330 8.408574 4.355636 2.147645 5.607088 2.855140 4.990909 1.094457 5.611086 5.558515 6.610289 6.560884 7.028335 7.263140 8.580906 9.272786 10.168913 9.708372 11.372735 10.958822 11.717265 2.508074 5.551342 5.996884 3.084892 2.918009 1.771344 0.000000 4.365784 11.966731 2.687456 3.809273 6.546206 6.047915 6.734070 7.756269 3.570830 2.155328 4.965842 2.803941 3.735198 1.093240 4.093359 4.377077 4.962559 5.198348 5.450503 6.750780 7.686297 7.721885 8.620540 8.247366 9.879529 9.552298 10.282225 3.068865 5.251225 5.200770 3.559350 2.491695 1.777412 1.779177 0.000000 4.912249 8.287853 3.834977 2.320015 4.557506 3.435486 3.883506 3.967618 2.686302 4.105603 3.635046 2.994041 2.137966 4.970770 3.366530 1.081742 3.852498 2.135735 3.371560 3.495401 4.131290 5.010950 6.066259 4.935333 6.914399 5.940244 6.843257 4.887517 4.286910 4.389344 3.618982 2.664084 5.829693 5.491875 4.611784 0.000000 2.803311 8.059539 5.094512 5.850549 2.570970 5.446994 4.844551 6.665027 4.749251 6.186176 5.267395 6.284450 3.422058 6.318147 2.159682 3.852748 1.082055 3.392886 2.142105 6.487460 5.694573 3.738584 4.822529 4.219136 6.040108 5.570561 6.337673 7.101560 6.310125 4.885376 7.349055 5.882561 6.509859 7.283434 5.574832 4.934417 0.000000 5.625974 6.176081 5.700181 4.723529 2.687036 5.090000 4.880393 5.167766 4.680711 6.142913 5.522990 5.202650 3.421026 6.632695 3.861341 2.153027 3.398314 1.082729 2.152967 5.247763 4.911389 2.804300 3.663148 3.033149 4.507371 4.005158 4.633055 7.077912 6.400076 5.972448 5.887782 4.535488 7.428010 7.192944 5.934209 2.468883 4.285847 0.000000 6.145674 10.182946 4.600202 2.912768 7.526196 2.131918 3.237159 2.154755 3.443385 4.982453 2.849991 4.234530 4.227984 6.446351 5.376334 4.242672 6.311300 5.367822 6.294447 1.078376 3.160574 7.768121 8.992962 7.118318 9.583529 7.844480 9.051793 5.015554 2.714224 3.817121 4.357721 4.872940 7.049242 6.940594 6.688366 3.688387 7.246424 5.738316 0.000000 5.982171 7.198573 6.518868 5.629839 5.830082 3.136821 2.101324 2.155346 5.222889 7.544826 4.479752 6.989954 4.821867 8.706990 5.114050 4.657920 5.266349 4.826337 5.117110 3.144857 1.079512 5.588769 6.829062 4.440850 7.111289 4.858520 6.238544 7.975692 5.185306 4.649001 7.592126 7.156500 9.174595 9.512826 8.511998 4.839066 5.843133 5.131405 4.174343 0.000000 7.539372 4.890302 8.799283 8.499448 2.564872 8.518861 7.862917 8.620252 8.087908 9.392488 8.877630 8.783077 6.574822 9.428213 6.158853 5.787864 4.891471 4.414271 3.840007 8.931162 7.941885 2.144323 1.083378 3.399279 2.157218 3.877166 3.389562 10.439950 9.897045 8.954935 9.585470 7.954366 10.015579 10.038878 8.463911 6.434049 4.926033 4.061634 9.607862 7.720806 0.000000 5.556426 4.881551 6.777146 6.196078 2.697942 4.966588 3.995351 4.758069 5.653121 7.732350 5.777945 7.124643 4.388470 8.408258 4.198492 3.792896 3.424852 2.917650 2.669840 5.336472 3.847123 2.156741 3.405589 1.082797 3.881698 2.149109 3.386218 8.548455 6.795874 5.846270 7.933801 6.770392 8.949525 9.215606 7.797608 4.419699 3.840403 3.022248 6.245211 3.464699 4.292037 0.000000 9.500486 2.873975 10.699313 10.050096 4.513550 9.694589 8.904660 9.250804 9.772389 11.314348 10.359743 10.521536 8.319778 11.544325 8.057872 7.356846 6.841591 5.994883 5.687806 9.868368 8.632774 3.392119 2.151530 3.881656 1.082743 3.406758 2.154625 12.308817 11.361649 10.506995 11.223823 9.755352 12.200864 12.131804 10.644914 7.816839 6.924317 5.369819 10.581888 8.166533 2.491344 4.964433 0.000000 8.001868 2.872016 9.089040 8.172913 4.579056 6.766984 5.761684 5.801523 7.855726 9.958580 7.846576 9.161341 6.706575 10.707990 6.662442 5.896036 5.867613 4.977343 4.957253 6.767493 5.102902 3.390428 3.876681 2.149893 3.406542 1.082781 2.154023 10.730288 8.772034 8.004485 9.829195 8.796047 11.323104 11.440180 10.104527 6.242430 6.186549 4.614995 7.637341 4.349451 4.959942 2.475956 4.299807 0.000000 C19H17Cl2N3O3 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 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2960691 0.0840822 0.0755342 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= 1222 RedAO= T EigKep= 1.15D-06 NBF= 1222 NBsUse= 1216 1.00D-06 EigRej= 9.09D-07 NBFU= 1216 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= 1361 1361 1361 1361 1361 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.97925636014 -2045.06257774707 -0.083321386925 -2045.06250228836 0.000075458701 -2045.06310813913 -0.000605850769 -2045.06316226163 -0.000054122501 -2045.06316995208 -0.000007690443 -2045.06317070488 -0.000000752805 -2045.06317075167 -0.000000046793 -2045.06317075967 -0.000000008001 -2045.06317075999 -0.000000000316 -2045.06317076011 -0.000000000120 -2045.06317076028 -0.000000000167 -2045.06317076 12 2.037771575211e+03 -1.031288834421e+04 3.477923070222e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2827289734 LenY= 2825372894 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. PT32568.800S Wed Jul 7 04:30:49 2021 GINC-CIBELES21 PAULAPLA 07-Jul-2021 0 Single Point difenoconazole_RR CONF3 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2045.0631708 RMSD=4.180e-09 Dipole=2.0522849,-1.3802528,-1.3468471 Quadrupole=10.4147223,-8.5997723,-1.8149501,3.5498637,-10.1312795,8.0958117 PG=C01 [X(C19H17Cl2N3O3)] 0 2.0207496589 -1.6042939079 2.6904814637 0 -6.9372342596 1.6071181597 -1.2878221473 0 4.0238429931 -1.0906371671 0.4580320265 0 3.4406198786 0.2864441973 -1.250179277 0 -2.3676793186 -1.8262440705 0.2212967351 0 2.3143198113 2.1813863484 0.6898445041 0 1.1573652543 2.2857173755 1.3992686511 0 1.1884496338 3.7859066224 -0.2878385232 0 3.085842577 -0.0955475479 0.0683383671 0 4.7899341891 -1.5120627744 -0.7047543464 0 3.2853733807 1.1365511467 0.971090195 0 4.0181613532 -0.8797482122 -1.8582712309 0 1.6444766746 -0.623151889 0.1193664913 0 4.8854679548 -3.0219007795 -0.7422222523 0 1.0859942068 -1.2687910345 1.2284520282 0 0.7955116907 -0.3759514794 -0.9653244205 0 -0.2511812698 -1.6523525982 1.2600975323 0 -0.5406570335 -0.7524008443 -0.9642746834 0 -1.0579445399 -1.3848756368 0.1617701331 0 2.3085594293 3.0781395999 -0.3139987602 0 0.5205852274 3.261529895 0.7773232535 0 -3.3919533883 -0.9731384307 -0.1563027517 0 -4.5186914274 -1.5628973359 -0.7230532416 0 -3.3437689023 0.4007059659 0.0764663569 0 -5.6123946356 -0.7734396679 -1.0675074594 0 -4.4334081763 1.193502736 -0.2748015622 0 -5.5553453462 0.5984005069 -0.842519913 0 5.7837249416 -1.0599684821 -0.6234022984 0 4.2889818229 1.5228995312 0.7950790846 0 3.1847667766 0.8552864821 2.0160959166 0 4.6502784131 -0.552877608 -2.6825980173 0 3.2313781166 -1.5458307135 -2.2306463951 0 5.3988763453 -3.3966912134 0.1464157972 0 5.4538380001 -3.3364381587 -1.6230497239 0 3.8884448457 -3.4680448861 -0.7877680581 0 1.1999458609 0.1308019633 -1.831234225 0 -0.6730253229 -2.1399721462 2.1290729124 0 -1.1737498745 -0.5480126334 -1.8185119441 0 3.1210663882 3.1722054811 -1.0167640989 0 -0.4486717886 3.6079391187 1.1027283263 0 -4.5335565644 -2.6331252696 -0.8906785857 0 -2.4683914062 0.8525541551 0.5259071018 0 -6.4920041458 -1.2234248218 -1.5103756464 0 -4.406048275 2.2615685681 -0.0990121025