Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization tebuconazole CONF100 octanol EM64L-G16RevC.01 28-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 43 43 82 82 602 (5D, 7F) 6-311+G(d,p) 123 123 C1[X(C16H22ClN3O)] C1[X(C16H22ClN3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 285.6436999999998 0 1 AuxInfo=1/0/N:10,11,12,16,17,19,20,13,8,9,18,15,14,21,7,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:43ClONN2N2CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s3s6;s7;s7;s7;s8;s13;s3s5;s14;s14;s4s5;s16;s17;s1s19s20;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2614607/Gau-28212.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2614607/" chk=/home/paulapla/almacen/ADAMA/censo_results/tebuconazole/octanol/CONF100/opt #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 tebuconazole CONF100 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 35 16 14 14 14 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 1 1 1 1 1 34.9688527 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 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 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 (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 1 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 17 17 18 19 19 20 20 21 6 37 4 9 15 18 15 18 7 8 9 10 11 12 13 22 23 24 25 26 27 28 29 30 31 32 33 34 14 35 36 16 17 38 19 39 20 40 41 21 42 21 43 1.7349 1.4129 0.9685 1.3359 1.4472 1.3314 1.3115 1.3141 1.3435 1.568 1.5446 1.5495 1.5373 1.5342 1.5305 1.5311 1.0935 1.0935 1.0891 1.0891 1.0912 1.0918 1.0914 1.0876 1.0895 1.0927 1.0919 1.0909 1.0921 1.505 1.092 1.0906 1.3943 1.391 1.0788 1.3853 1.0841 1.3889 1.0836 1.0789 1.3868 1.0818 1.3843 1.0819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 4 9 3 15 2 2 2 7 7 8 6 6 6 10 10 11 6 6 6 13 13 22 3 3 3 6 6 24 7 7 7 26 26 27 7 7 7 29 29 30 7 7 7 32 32 33 8 8 8 14 14 35 13 13 16 3 3 5 14 14 19 14 14 20 4 4 5 16 16 21 17 17 21 1 1 19 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 37 9 15 15 18 18 7 8 9 8 9 9 10 11 12 11 12 12 13 22 23 22 23 23 6 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 14 35 36 35 36 36 16 17 17 5 38 38 19 39 39 20 40 40 5 41 41 21 42 42 21 43 43 19 20 20 108.4125 121.0519 109.6381 129.2896 102.8812 102.718 106.8191 110.0008 108.9646 114.8881 108.3992 107.6487 111.1509 111.8074 110.8461 106.2395 108.1294 108.4773 117.8388 110.0702 107.0743 109.4792 106.4342 105.1057 113.3102 107.3694 106.5568 110.1838 111.3076 107.8611 113.1989 109.4406 112.2663 106.3281 108.1474 107.1186 113.5787 112.3686 108.9927 107.897 106.5745 107.0777 109.8864 112.5121 112.9036 106.8874 106.6908 107.6195 111.1677 109.6762 111.0481 109.0408 108.8295 106.9661 120.3498 121.6308 118.0141 110.1863 122.8271 126.9862 121.5227 119.7937 118.6821 121.4048 119.8677 118.7269 114.575 121.8141 123.6107 119.0477 120.2245 120.7267 119.1325 120.2024 120.6646 119.4748 119.6478 120.8771 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 37 37 37 9 15 4 4 4 15 15 15 4 4 9 9 3 3 18 18 15 15 2 2 2 8 8 8 9 9 9 2 2 2 7 7 7 9 9 9 2 2 2 7 7 7 8 8 8 6 6 6 11 11 11 12 12 12 6 6 6 10 10 10 12 12 12 6 6 6 10 10 10 11 11 11 6 6 6 22 22 22 23 23 23 8 8 35 35 36 36 13 13 17 17 13 13 16 16 14 14 39 39 14 14 40 40 16 16 42 42 17 17 43 43 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 6 6 6 4 4 9 9 9 9 9 9 15 15 15 15 18 18 15 15 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 7 8 9 18 18 6 24 25 6 24 25 5 38 5 38 5 41 3 38 4 41 10 11 12 10 11 12 10 11 12 13 22 23 13 22 23 13 22 23 3 24 25 3 24 25 3 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 14 35 36 14 35 36 14 35 36 16 17 16 17 16 17 19 39 19 39 20 40 20 40 21 42 21 42 21 43 21 43 1 20 1 20 1 19 1 19 165.938 -68.7591 49.0311 -178.5418 -0.0399 57.146 -64.7533 179.8897 -121.0309 117.0699 1.7128 0.2668 -179.9284 178.6085 -1.5867 -0.2009 179.9462 -0.3607 179.8446 0.3553 -179.7948 -74.7894 43.7503 164.9236 162.9252 -78.5351 42.6382 42.4912 161.0309 -77.7958 -58.2827 175.2447 61.5126 62.2687 -64.2039 -177.936 -176.885 56.6423 -57.0898 -69.7319 50.5814 170.1942 174.3715 -65.3152 54.2975 49.5336 169.8469 -70.5404 -69.8798 171.7198 52.9158 168.279 49.8786 -68.9253 52.002 -66.3984 174.7977 61.4522 -61.3808 -179.9024 -177.126 60.0409 -58.4807 -61.0833 176.0836 57.562 173.8755 -67.1569 54.9033 51.8062 170.7738 -67.166 -63.0071 55.9604 178.0207 161.2374 40.5731 -77.4394 -72.004 167.3317 49.3192 41.1079 -79.5564 162.4311 -75.4081 103.7447 45.63 -135.2173 161.979 -18.8682 179.5103 -0.9255 0.3274 179.8916 -179.5154 0.8005 -0.3435 179.9723 -0.0876 179.5434 -179.6564 -0.0254 0.1202 -179.6342 179.8079 0.0535 179.6432 -0.1475 0.0141 -179.7766 -179.6587 0.1316 0.0946 179.8849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 623 A 602 A 949 623 1830.7477227461 43 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 602 RedAO= T EigKep= 1.14D-06 NBF= 602 NBsUse= 601 1.00D-06 EigRej= 6.23D-07 NBFU= 601 Berny optimization. local minimum Step number 17 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00291 0.00312 0.00324 0.00353 0.00436 0.00545 0.00774 0.01237 0.01403 0.01533 0.01590 0.02187 0.02219 0.02226 0.02248 0.02263 0.02274 0.02275 0.02281 0.02597 0.02644 0.03098 0.03488 0.04223 0.04371 0.04574 0.04673 0.04999 0.05173 0.05235 0.05253 0.05351 0.05383 0.05553 0.05638 0.05696 0.05700 0.06160 0.06721 0.07994 0.08932 0.09211 0.09457 0.09765 0.12599 0.12811 0.12953 0.14688 0.15027 0.15591 0.15834 0.15985 0.15993 0.15998 0.16000 0.16000 0.16001 0.16001 0.16004 0.16016 0.16024 0.16086 0.16144 0.16254 0.16399 0.18560 0.19800 0.21176 0.21820 0.22007 0.23213 0.23582 0.24422 0.24984 0.25013 0.25277 0.26715 0.27126 0.28515 0.28730 0.29202 0.29560 0.30622 0.32097 0.33221 0.33784 0.33921 0.34433 0.34524 0.34576 0.34600 0.34605 0.34636 0.34706 0.34780 0.34804 0.34850 0.34970 0.35029 0.35399 0.35539 0.35572 0.35770 0.35796 0.36145 0.36261 0.37012 0.39764 0.40482 0.42130 0.43074 0.43389 0.46837 0.47391 0.47910 0.49051 0.50015 0.53043 0.53748 0.57028 0.59992 0.63778 -7.23417561e-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 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 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 3.34626 2.72326 1.83556 2.57165 2.76057 2.53583 2.50191 2.51009 2.56628 2.98553 2.92742 2.94267 2.92134 2.91827 2.91098 2.90770 2.06762 2.06561 2.05532 2.05733 2.06554 2.06678 2.06582 2.05631 2.06199 2.06824 2.06749 2.06398 2.06699 2.85547 2.06534 2.06066 2.64592 2.64270 2.03870 2.63222 2.05103 2.63614 2.05095 2.03973 2.62919 2.04676 2.62634 2.04684 1.88412 2.10802 1.90850 2.26446 1.79746 1.79856 1.86227 1.90991 1.88381 2.01734 1.90739 1.87941 1.93604 1.94171 1.93411 1.85793 1.89149 1.90018 2.06251 1.90926 1.86013 1.91168 1.85814 1.84936 1.97080 1.86722 1.86186 1.91468 1.94212 1.90437 1.96716 1.90656 1.94556 1.86634 1.89530 1.87928 1.97618 1.94294 1.89827 1.88649 1.87377 1.88281 1.90924 1.95744 1.95921 1.87486 1.87258 1.88672 1.93166 1.90407 1.93388 1.91357 1.90202 1.87782 2.10514 2.11397 2.06339 1.92478 2.14339 2.21501 2.11876 2.08685 2.07758 2.11840 2.08832 2.07647 1.99544 2.12792 2.15982 2.07308 2.10674 2.10336 2.07306 2.10635 2.10378 2.08098 2.08253 2.11967 2.84513 -1.24371 0.79687 -3.08214 -0.00519 1.06470 -1.04345 -3.07975 -1.99754 2.17750 0.14119 0.00914 -3.13404 3.07849 -0.06469 -0.00034 -3.13767 -0.00871 3.13456 0.00562 -3.14033 -1.30861 0.75607 2.87273 2.84671 -1.37179 0.74487 0.72401 2.78869 -1.37784 -1.03070 3.04989 1.05780 1.07149 -1.13111 -3.12321 -3.07405 1.00653 -0.98556 -1.20384 0.87705 2.98613 3.06046 -1.14183 0.96724 0.85642 2.93732 -1.23679 -1.23092 2.98029 0.90561 2.93748 0.86550 -1.20918 0.89603 -1.17595 3.03256 1.04786 -1.08177 3.12924 -3.12417 1.02939 -1.04278 -1.08852 3.06504 0.99287 3.03328 -1.17159 0.95670 0.90514 2.98345 -1.17144 -1.10895 0.96937 3.09765 2.89510 0.78819 -1.27604 -1.18666 2.98962 0.92539 0.80557 -1.30134 2.91762 -1.41792 1.68336 0.68333 -2.49858 2.73444 -0.44747 3.10514 -0.03823 0.00271 -3.14066 -3.10402 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-0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00011 -0.00015 -0.00010 -0.00023 -0.00006 0.00002 -0.00002 0.00003 -0.00019 -0.00022 -0.00017 0.00003 0.00005 0.00022 0.00024 0.00008 -0.00002 0.00002 -0.00001 -0.00006 0.00004 -0.00003 -0.00008 -0.00004 0.00005 0.00001 0.00004 -0.00006 -0.00010 -0.00006 0.00004 0.00002 0.00002 -0.00007 -0.00009 -0.00009 0.00003 0.00000 0.00000 -0.00008 -0.00004 -0.00010 -0.00000 0.00003 -0.00002 -0.00008 -0.00005 -0.00010 -0.00008 -0.00009 -0.00010 -0.00001 -0.00002 -0.00003 -0.00004 -0.00006 -0.00006 -0.00004 -0.00002 -0.00002 -0.00011 -0.00009 -0.00010 -0.00009 -0.00007 -0.00008 -0.00010 -0.00010 -0.00009 -0.00007 -0.00007 -0.00006 -0.00010 -0.00010 -0.00009 0.00002 0.00002 0.00004 0.00004 0.00004 0.00006 0.00004 0.00004 0.00006 -0.00019 -0.00018 -0.00019 -0.00018 -0.00020 -0.00019 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 3.34628 2.72328 1.83556 2.57166 2.76057 2.53582 2.50191 2.51011 2.56627 2.98548 2.92741 2.94267 2.92132 2.91826 2.91099 2.90769 2.06763 2.06561 2.05533 2.05733 2.06554 2.06678 2.06582 2.05632 2.06199 2.06824 2.06749 2.06397 2.06699 2.85547 2.06534 2.06066 2.64592 2.64270 2.03870 2.63223 2.05102 2.63614 2.05095 2.03973 2.62919 2.04676 2.62634 2.04684 1.88409 2.10802 1.90848 2.26449 1.79747 1.79855 1.86219 1.90988 1.88382 2.01736 1.90742 1.87946 1.93600 1.94166 1.93416 1.85794 1.89149 1.90020 2.06251 1.90927 1.86013 1.91170 1.85813 1.84936 1.97081 1.86723 1.86186 1.91469 1.94212 1.90432 1.96716 1.90657 1.94555 1.86634 1.89528 1.87929 1.97619 1.94294 1.89828 1.88647 1.87378 1.88281 1.90923 1.95746 1.95922 1.87485 1.87257 1.88671 1.93166 1.90407 1.93389 1.91356 1.90204 1.87780 2.10515 2.11397 2.06339 1.92480 2.14340 2.21499 2.11876 2.08685 2.07757 2.11840 2.08832 2.07647 1.99543 2.12792 2.15982 2.07308 2.10674 2.10336 2.07306 2.10635 2.10378 2.08097 2.08253 2.11968 2.84502 -1.24386 0.79677 -3.08237 -0.00526 1.06471 -1.04347 -3.07972 -1.99773 2.17728 0.14102 0.00918 -3.13399 3.07871 -0.06445 -0.00026 -3.13769 -0.00869 3.13455 0.00555 -3.14029 -1.30864 0.75600 2.87269 2.84676 -1.37178 0.74491 0.72395 2.78859 -1.37790 -1.03065 3.04991 1.05781 1.07142 -1.13120 -3.12330 -3.07403 1.00653 -0.98556 -1.20392 0.87701 2.98603 3.06046 -1.14180 0.96722 0.85634 2.93727 -1.23690 -1.23100 2.98019 0.90551 2.93747 0.86548 -1.20920 0.89599 -1.17600 3.03250 1.04782 -1.08179 3.12922 -3.12428 1.02930 -1.04288 -1.08861 3.06497 0.99279 3.03318 -1.17169 0.95661 0.90506 2.98338 -1.17151 -1.10905 0.96926 3.09756 2.89511 0.78821 -1.27600 -1.18662 2.98966 0.92545 0.80561 -1.30130 2.91768 -1.41811 1.68318 0.68314 -2.49876 2.73423 -0.44766 3.10515 -0.03823 0.00271 -3.14067 -3.10403 0.03998 -0.00179 -3.14098 -0.00292 3.13668 3.14044 -0.00314 0.00112 -3.13825 3.14032 0.00095 -3.14156 0.00221 0.00202 -3.13739 -3.14074 -0.00133 -0.00136 3.13805 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.000886 0.000173 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.522388e-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 1 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 17 17 18 19 19 20 20 21 6 37 4 9 15 18 15 18 7 8 9 10 11 12 13 22 23 24 25 26 27 28 29 30 31 32 33 34 14 35 36 16 17 38 19 39 20 40 41 21 42 21 43 1.7708 1.4411 0.9713 1.3609 1.4608 1.3419 1.324 1.3283 1.358 1.5799 1.5491 1.5572 1.5459 1.5443 1.5404 1.5387 1.0941 1.0931 1.0876 1.0887 1.093 1.0937 1.0932 1.0882 1.0912 1.0945 1.0941 1.0922 1.0938 1.511 1.0929 1.0905 1.4002 1.3985 1.0788 1.3929 1.0854 1.395 1.0853 1.0794 1.3913 1.0831 1.3898 1.0831 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 4 4 9 3 15 2 2 2 7 7 8 6 6 6 10 10 11 6 6 6 13 13 22 3 3 3 6 6 24 7 7 7 26 26 27 7 7 7 29 29 30 7 7 7 32 32 33 8 8 8 14 14 35 13 13 16 3 3 5 14 14 19 14 14 20 4 4 5 16 16 21 17 17 21 1 1 19 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 37 9 15 15 18 18 7 8 9 8 9 9 10 11 12 11 12 12 13 22 23 22 23 23 6 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 14 35 36 35 36 36 16 17 17 5 38 38 19 39 39 20 40 40 5 41 41 21 42 42 21 43 43 19 20 20 107.952 120.7809 109.3487 129.7441 102.9867 103.0497 106.7 109.4296 107.9345 115.5849 109.2854 107.6823 110.9272 111.2516 110.8162 106.4516 108.3742 108.8722 118.1732 109.3925 106.5776 109.5314 106.4636 105.9605 112.9184 106.9837 106.6765 109.703 111.2751 109.1123 112.7099 109.2378 111.4724 106.9334 108.5925 107.675 113.2269 111.3224 108.7631 108.0878 107.3593 107.8773 109.3915 112.1532 112.2545 107.4216 107.2908 108.101 110.6757 109.095 110.8034 109.6392 108.9778 107.5913 120.6157 121.1216 118.2237 110.282 122.8073 126.9106 121.3957 119.5678 119.0364 121.3753 119.6518 118.9727 114.3303 121.9206 123.7486 118.779 120.7074 120.5135 118.7776 120.6847 120.5375 119.2312 119.3203 121.4484 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 37 37 37 9 15 4 4 4 15 15 15 4 4 9 9 3 3 18 18 15 15 2 2 2 8 8 8 9 9 9 2 2 2 7 7 7 9 9 9 2 2 2 7 7 7 8 8 8 6 6 6 11 11 11 12 12 12 6 6 6 10 10 10 12 12 12 6 6 6 10 10 10 11 11 11 6 6 6 22 22 22 23 23 23 8 8 35 35 36 36 13 13 17 17 13 13 16 16 14 14 39 39 14 14 40 40 16 16 42 42 17 17 43 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 6 6 6 4 4 9 9 9 9 9 9 15 15 15 15 18 18 15 15 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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-69.2807 51.3389 -67.3768 173.7529 60.038 -61.9808 179.2925 -179.0015 58.9797 -59.7471 -62.3673 175.6139 56.8872 173.7939 -67.1272 54.8147 51.8605 170.9394 -67.1188 -63.5383 55.5406 177.4825 165.8767 45.16 -73.1117 -67.9907 171.2925 53.0208 46.1557 -74.5611 167.1672 -81.241 96.4493 39.1517 -143.158 156.6716 -25.6381 177.9114 -2.1904 0.1555 -179.9464 -177.847 2.2907 -0.1029 -179.9652 -0.1676 179.7189 179.9338 -0.1798 0.0644 -179.8092 179.9277 0.054 -179.998 0.1269 0.1153 -179.7597 -179.9512 -0.0763 -0.0774 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0514220079 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 0 285.6436999999998 AuxInfo=1/0/N:10,11,12,16,17,19,20,13,8,9,18,15,14,21,7,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:43ClONN2N2CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s3s6;s7;s7;s7;s8;s13;s3s5;s14;s14;s4s5;s16;s17;s1s19s20;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.477946 0.000000 8.369497 2.997471 0.000000 8.281128 2.888793 1.335909 0.000000 7.976618 4.873117 2.169546 2.233962 0.000000 8.212313 1.412934 2.503994 3.021113 4.513845 0.000000 9.169429 2.395234 3.842541 4.495550 5.926746 1.568009 0.000000 6.725210 2.423842 2.846758 3.340250 4.312268 1.544581 2.623528 0.000000 8.903592 2.412517 1.447212 2.423544 3.582583 1.549475 2.528489 2.497559 0.000000 10.620947 3.045625 4.228561 4.878321 6.387739 2.561502 1.537253 3.942991 2.815986 0.000000 9.235426 2.749727 5.051865 5.432892 7.078367 2.568997 1.534197 3.312332 3.879804 2.456827 0.000000 9.054055 3.737498 4.425234 5.358757 6.313266 2.551312 1.530524 2.948374 3.176069 2.483922 2.486895 0.000000 6.027470 3.037935 4.292769 4.525808 5.584110 2.634160 3.253826 1.531110 3.931278 4.739725 3.241033 3.535801 0.000000 4.522581 4.257817 4.961241 5.080775 5.711302 3.909212 4.705137 2.504690 4.965408 6.183842 4.728372 4.797690 1.504994 0.000000 8.186392 4.264863 1.331383 2.180076 1.314107 3.609492 4.873336 3.546363 2.511424 5.303797 6.154333 5.133011 4.983054 5.354363 0.000000 3.986421 4.530955 5.050156 4.843672 5.410716 4.492062 5.574463 3.201818 5.390501 6.946459 5.623996 5.900631 2.515905 1.394331 5.378566 0.000000 3.990265 5.490621 5.954195 6.249488 6.564332 4.928345 5.497096 3.466141 5.908234 7.016794 5.517823 5.223245 2.528931 1.390957 6.153978 2.387636 0.000000 8.023076 4.131205 2.070223 1.311491 1.343505 4.161123 5.667206 4.138440 3.461274 6.103892 6.636930 6.358368 5.278590 5.506734 2.075872 5.050824 6.576178 0.000000 2.701980 5.883600 6.085271 5.843391 6.029882 5.813962 6.907910 4.454453 6.589303 8.291773 6.970474 7.111800 3.799628 2.425467 6.187458 1.385273 2.772330 5.788889 0.000000 2.702256 6.660132 6.862977 7.064924 7.093778 6.162952 6.847823 4.652017 7.025533 8.354271 6.887035 6.557948 3.810300 2.424293 6.879971 2.769977 1.388909 7.171708 2.410449 0.000000 1.734858 6.813073 6.909592 6.877921 6.844012 6.525335 7.447707 5.043011 7.310978 8.907634 7.504720 7.382386 4.292636 2.787743 6.885872 2.389113 2.391148 6.814206 1.386833 1.384349 0.000000 6.753206 3.363146 3.079012 3.895387 4.375952 2.177325 2.908894 1.093512 2.697698 4.185861 3.814547 2.664186 2.157938 2.843976 3.451249 3.720341 3.404087 4.532260 4.796556 4.555365 5.133214 0.000000 6.302736 2.655005 2.410001 2.647910 3.468339 2.138555 3.530747 1.093539 2.655167 4.679018 4.240068 3.961686 2.118374 2.556304 2.968432 2.770905 3.643179 3.232036 3.934815 4.598523 4.704931 1.736330 0.000000 9.904390 2.604101 2.054672 2.726558 4.115984 2.179812 2.800993 3.450007 1.089117 2.495287 4.079484 3.677981 4.771862 5.904203 3.155565 6.276162 6.907482 3.843784 7.508616 8.051248 8.304658 3.741225 3.609300 0.000000 9.095521 3.356845 2.044245 3.282589 3.868046 2.193971 2.726828 2.833020 1.089125 2.982300 4.227932 2.830158 4.288551 5.263520 2.600880 5.856041 5.990762 4.099010 6.985404 7.102215 7.532551 2.594380 3.137310 1.760682 0.000000 10.933815 3.635151 3.984055 4.828030 6.055439 2.924174 2.208008 4.237036 2.597424 1.091158 3.436566 2.700973 5.282073 6.634206 4.895157 7.378754 7.407844 5.951295 8.674167 8.702056 9.257589 4.277564 4.877624 2.182609 2.479062 0.000000 11.315242 3.936199 5.306094 5.962981 7.458878 3.501658 2.161582 4.764280 3.878729 1.091812 2.588934 2.761544 5.357282 6.833523 6.345070 7.703846 7.563850 7.193124 9.052114 8.935154 9.590744 4.942878 5.602907 3.560031 3.917728 1.747152 0.000000 10.919640 2.747696 4.241658 4.621259 6.383580 2.776812 2.196795 4.293832 2.992856 1.091447 2.789919 3.457281 5.064728 6.500947 5.444614 7.085978 7.489292 5.900357 8.451513 8.798482 9.211984 4.751448 4.866081 2.393004 3.471410 1.767413 1.756371 0.000000 8.376622 3.077648 5.345470 5.677865 7.206751 2.870072 2.207137 3.084806 4.343749 3.444758 1.087576 2.779403 2.544439 3.942353 6.355009 4.924669 4.644068 6.784844 6.218898 5.999580 6.662493 3.596676 4.029092 4.756593 4.671253 4.338178 3.612824 3.807655 0.000000 9.592284 2.470005 5.194042 5.331294 7.215246 2.852524 2.193848 3.773738 4.126268 2.714136 1.089490 3.458947 3.683115 5.133474 6.413276 5.812788 6.094822 6.584694 7.180638 7.415655 7.874180 4.484571 4.521276 4.138994 4.697123 3.773432 2.902725 2.602646 1.760133 0.000000 10.059564 3.776573 5.938220 6.414542 8.007958 3.508180 2.153797 4.258249 4.655864 2.651875 1.092673 2.684356 4.150017 5.598641 7.005145 6.593153 6.227379 7.630258 7.909706 7.607407 8.340983 4.592179 5.243574 4.756045 4.843772 3.613093 2.313895 3.120240 1.747783 1.755027 0.000000 9.944744 4.541732 5.401783 6.337149 7.330983 3.499242 2.161378 4.010227 4.071933 2.645606 2.742015 1.091864 4.430267 5.706746 6.117895 6.868963 6.029895 7.376986 8.075750 7.371110 8.282203 3.729804 5.040382 4.384533 3.674428 2.881147 2.474773 3.692429 3.145075 3.729417 2.481820 0.000000 8.197048 4.038497 4.784353 5.654444 6.485219 2.880530 2.193455 2.710053 3.742136 3.456125 2.723567 1.090939 2.937912 4.050324 5.386607 5.281725 4.289039 6.557937 6.416027 5.621659 6.546358 2.319527 3.768726 4.435799 3.440091 3.760598 3.715593 4.338509 2.568341 3.759568 2.995281 1.753384 0.000000 9.185404 4.132488 4.034036 5.155958 5.789141 2.789618 2.199108 3.127108 2.870371 2.815920 3.466605 1.092060 4.054237 5.155754 4.531719 6.184724 5.530467 6.033566 7.324534 6.778402 7.571615 2.573250 3.978404 3.429008 2.183750 2.595240 3.244748 3.794996 3.789799 4.344424 3.712063 1.752051 1.761813 0.000000 6.463305 2.639899 4.569737 4.540375 5.947654 2.766602 3.374703 2.159313 4.196372 4.740241 3.015665 4.043486 1.091984 2.128320 5.448717 2.712822 3.303847 5.398517 4.053085 4.475986 4.760495 3.051491 2.577278 4.860749 4.767748 5.438394 5.335630 4.856696 2.336383 3.148501 3.994272 4.854103 3.613922 4.690362 0.000000 6.472178 3.630755 5.003639 5.408912 6.428749 3.047652 3.134137 2.175612 4.390659 4.665700 2.921356 3.097019 1.090641 2.124628 5.681902 3.381879 2.616179 6.221883 4.536704 3.995300 4.766317 2.441994 3.025638 5.193090 4.566279 5.253680 5.088267 5.156668 2.059816 3.598166 3.617965 3.824617 2.298652 3.777706 1.754134 0.000000 8.258948 0.968470 2.571784 2.098229 4.198985 1.949036 3.239261 2.652208 2.482939 3.798975 3.709197 4.473579 3.389987 4.351706 3.807999 4.345392 5.655313 3.301501 5.619706 6.695848 6.668221 3.604078 2.469934 2.690480 3.528554 4.215911 4.765181 3.418417 3.951610 3.400309 4.743487 5.354346 4.735564 4.707337 3.017173 4.182015 0.000000 8.433441 4.910503 2.119804 3.206243 2.143923 3.994068 5.024546 3.861087 2.840806 5.434898 6.409109 4.974937 5.315746 5.678747 1.078781 5.892454 6.276576 3.133896 6.652472 6.999766 7.163039 3.455291 3.491084 3.525605 2.485618 4.883946 6.400144 5.759115 6.611849 6.820712 7.155257 5.898472 5.227470 4.195336 5.938030 5.857948 4.615106 0.000000 4.831653 3.936625 4.619949 4.167627 5.028466 4.186192 5.407330 3.173937 5.043886 6.649462 5.458081 5.998766 2.717171 2.149778 5.099895 1.084086 3.375287 4.427102 2.129732 3.853973 3.366219 3.928238 2.580664 5.812406 5.685278 7.108063 7.466603 6.629202 4.896691 5.461260 6.496820 6.984844 5.549440 6.294298 2.578473 3.734503 3.605152 5.782563 0.000000 4.835258 5.723724 6.259653 6.732889 7.073980 4.991048 5.265957 3.639251 5.995069 6.782934 5.263473 4.743358 2.741297 2.147118 6.483503 3.375846 1.083588 7.168681 3.855825 2.133061 3.367270 3.376184 4.085948 6.980194 5.932479 7.164052 7.208117 7.383725 4.381256 5.990298 5.817362 5.423454 3.712645 5.088664 3.611438 2.393872 6.041524 6.466159 4.280281 0.000000 8.099974 4.737540 3.109442 2.091898 2.138675 5.000778 6.530722 4.934365 4.444621 6.967833 7.367399 7.314690 5.896282 5.986415 3.118880 5.297825 7.096608 1.078944 5.893883 7.567008 7.022602 5.427396 3.958677 4.742294 5.151465 6.885653 8.051445 6.656617 7.471774 7.204400 8.395030 8.336287 7.473880 7.056275 5.892890 6.906959 3.816026 4.148614 4.565742 7.798000 0.000000 2.852862 6.361662 6.464695 6.030390 6.156496 6.452963 7.659325 5.200051 7.132698 8.970747 7.730985 7.987600 4.659801 3.402653 6.527739 2.144324 3.854140 5.819272 1.081830 3.392493 2.151003 5.623156 4.527069 7.992721 7.614341 9.343564 9.781958 9.028089 7.032706 7.827831 8.714330 8.978073 7.361528 8.172747 4.764652 5.484508 5.961443 7.094212 2.450217 4.937643 5.726259 0.000000 2.853276 7.602745 7.726517 8.025781 7.920256 7.005293 7.562555 5.498893 7.837999 9.073125 7.596960 7.094072 4.675363 3.401241 7.661484 3.851842 2.147403 8.108133 3.392513 1.081876 2.148153 5.253560 5.528713 8.882455 7.803517 9.389190 9.588594 9.599660 6.685458 8.208750 8.221742 7.825279 6.097071 7.285663 5.396614 4.675722 7.688867 7.664665 4.935843 2.454011 8.535388 4.289105 0.000000 C16H22ClN3O 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 0 285.6436999999998 AuxInfo=1/0/N:10,11,12,16,17,19,20,13,8,9,18,15,14,21,7,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:43ClONN2N2CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s3s6;s7;s7;s7;s8;s13;s3s5;s14;s14;s4s5;s16;s17;s1s19s20;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4047015 0.1521288 0.1219430 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 285.6436999999998 AuxInfo=1/0/N:10,11,12,16,17,19,20,13,8,9,18,15,14,21,7,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:43ClONN2N2CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s3s6;s7;s7;s7;s8;s13;s3s5;s14;s14;s4s5;s16;s17;s1s19s20;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.607556 0.000000 8.384902 2.995080 0.000000 8.447585 2.896167 1.360857 0.000000 7.852026 4.844650 2.191064 2.253566 0.000000 8.257743 1.441088 2.516065 3.071817 4.510538 0.000000 9.197574 2.425123 3.878792 4.549594 5.959634 1.579874 0.000000 6.739746 2.441670 2.851145 3.407587 4.262478 1.549125 2.647569 0.000000 8.916036 2.425616 1.460830 2.453707 3.618692 1.557196 2.558500 2.507998 0.000000 10.657522 3.072441 4.263591 4.908366 6.448679 2.574982 1.545904 3.967842 2.840516 0.000000 9.307062 2.758186 5.072900 5.465016 7.077097 2.578655 1.544282 3.334198 3.904525 2.475243 0.000000 9.004374 3.777481 4.486704 5.445459 6.373819 2.568779 1.540424 2.981036 3.224894 2.502805 2.509309 0.000000 6.073458 3.062814 4.299594 4.592004 5.510312 2.649179 3.281516 1.538688 3.951102 4.773577 3.267791 3.562441 0.000000 4.563012 4.321370 4.977686 5.193813 5.624908 3.932953 4.723956 2.508518 4.984943 6.213097 4.758287 4.785013 1.511047 0.000000 8.025249 4.240215 1.341903 2.205152 1.328283 3.592153 4.899472 3.476389 2.537990 5.363224 6.155429 5.181589 4.902789 5.248243 0.000000 4.026990 4.664557 5.153665 5.049319 5.384857 4.592615 5.657368 3.264131 5.496819 7.049915 5.690274 5.947417 2.529560 1.400159 5.345207 0.000000 4.028676 5.512860 5.888188 6.306506 6.408415 4.878136 5.439757 3.406646 5.833958 6.961671 5.514580 5.108501 2.534425 1.398454 5.954845 2.401689 0.000000 8.108052 4.119472 2.101087 1.323955 1.358015 4.191809 5.715958 4.159870 3.501527 6.152008 6.653507 6.440669 5.285477 5.547980 2.103124 5.170242 6.570658 0.000000 2.734511 6.020842 6.167944 6.049708 5.977236 5.898532 6.974779 4.496068 6.670890 8.379470 7.038073 7.127201 3.818108 2.435704 6.116891 1.392913 2.787479 5.911734 0.000000 2.734487 6.707446 6.800288 7.143376 6.922337 6.126995 6.799255 4.602738 6.955063 8.306177 6.897220 6.437965 3.822854 2.435779 6.661602 2.787227 1.394985 7.180474 2.425894 0.000000 1.770764 6.902239 6.905544 7.013466 6.712189 6.540835 7.448364 5.028960 7.303265 8.918273 7.539792 7.317653 4.302764 2.792249 6.719059 2.396237 2.396705 6.871990 1.391310 1.389799 0.000000 6.692377 3.380264 3.090647 3.970036 4.346345 2.173133 2.928497 1.094139 2.705307 4.206159 3.841379 2.696770 2.165732 2.813036 3.391679 3.747678 3.277795 4.573273 4.789392 4.428526 5.052408 0.000000 6.362752 2.650334 2.395654 2.709160 3.390169 2.135613 3.547028 1.093072 2.651216 4.692419 4.248384 3.995588 2.125014 2.591957 2.867877 2.875076 3.626637 3.239319 4.021221 4.594870 4.736374 1.746330 0.000000 9.929257 2.595886 2.060377 2.711140 4.169032 2.179402 2.825480 3.452505 1.087626 2.522183 4.093495 3.727306 4.782680 5.922177 3.212715 6.382630 6.837332 3.866550 7.597472 7.988152 8.305995 3.746500 3.592956 0.000000 9.046701 3.376100 2.057196 3.314789 3.913231 2.200085 2.767020 2.845274 1.088691 3.017046 4.271444 2.895964 4.312566 5.263801 2.635298 5.936266 5.879195 4.145395 7.027955 6.980199 7.475287 2.604329 3.135781 1.773012 0.000000 10.929547 3.668104 4.032864 4.871573 6.149134 2.934988 2.211161 4.255804 2.626940 1.093035 3.452539 2.707689 5.307528 6.646973 4.984195 7.477002 7.314901 6.024055 8.747403 8.609233 9.235315 4.287563 4.890795 2.233675 2.511207 0.000000 11.347025 3.954423 5.346774 5.991718 7.526613 3.515053 2.167983 4.793335 3.910065 1.093694 2.601829 2.786207 5.392161 6.859802 6.414674 7.794496 7.512588 7.241555 9.128685 8.888438 9.596926 4.974007 5.619882 3.592191 3.969129 1.757061 0.000000 10.977201 2.746140 4.235253 4.599463 6.404648 2.767911 2.195929 4.293045 2.980712 1.093185 2.800540 3.470111 5.080451 6.526583 5.468237 7.187835 7.443636 5.901016 8.546739 8.766687 9.236873 4.746498 4.847181 2.377434 3.470022 1.775310 1.765570 0.000000 8.440345 3.058622 5.343496 5.694021 7.162528 2.860029 2.212308 3.088440 4.351969 3.460744 1.088155 2.807445 2.552651 3.955546 6.315624 4.948163 4.655919 6.771768 6.251584 6.022483 6.687481 3.615570 4.018269 4.752617 4.703617 4.350660 3.633013 3.807670 0.000000 9.721848 2.456127 5.182738 5.322933 7.182826 2.848460 2.191085 3.786325 4.121348 2.708692 1.091157 3.473128 3.717149 5.191499 6.387058 5.908705 6.133964 6.563367 7.289595 7.477043 7.959498 4.499355 4.514530 4.116132 4.709426 3.768486 2.891430 2.588948 1.764083 0.000000 10.102104 3.791129 5.970426 6.452875 8.024913 3.519854 2.161011 4.279119 4.689547 2.678073 1.094467 2.698562 4.169954 5.611477 7.025386 6.640277 6.202161 7.658572 7.954579 7.590880 8.350098 4.618643 5.253795 4.785695 4.898565 3.635881 2.338391 3.149822 1.758582 1.766832 0.000000 9.892118 4.576008 5.463515 6.415214 7.402105 3.514655 2.165417 4.044673 4.118928 2.657837 2.762553 1.094070 4.461237 5.697263 6.180364 6.911740 5.924071 7.458256 8.087956 7.254824 8.217280 3.768338 5.074629 4.433918 3.743309 2.882455 2.495756 3.705750 3.181876 3.741687 2.496435 0.000000 8.131749 4.069661 4.839216 5.745323 6.521997 2.891642 2.198794 2.740461 3.785321 3.472513 2.738081 1.092211 2.957326 4.021314 5.409047 5.297620 4.167155 6.632816 6.401886 5.494816 6.464409 2.358931 3.804158 4.475516 3.500847 3.767057 3.737655 4.345979 2.592422 3.772785 2.998707 1.762230 0.000000 9.096184 4.164565 4.097538 5.243252 5.869113 2.795275 2.201261 3.148788 2.912612 2.825856 3.484081 1.093806 4.071354 5.128878 4.596803 6.227441 5.380611 6.127021 7.326525 6.615480 7.475618 2.594349 4.006544 3.476983 2.246410 2.593789 3.267470 3.795816 3.810691 4.348434 3.727780 1.762037 1.769657 0.000000 6.533902 2.669775 4.551065 4.558642 5.825444 2.801237 3.447386 2.159242 4.218618 4.818043 3.098020 4.113809 1.092929 2.141930 5.342428 2.702483 3.351320 5.343810 4.065811 4.529092 4.792019 3.058132 2.540778 4.876743 4.799634 5.503603 5.418838 4.913448 2.394644 3.238131 4.074487 4.934266 3.671761 4.740746 0.000000 6.522999 3.611887 5.007211 5.459780 6.378210 3.026022 3.114997 2.179100 4.392706 4.654746 2.894314 3.095878 1.090453 2.131675 5.622445 3.383360 2.640226 6.232976 4.548163 4.022211 4.780763 2.467807 3.036490 5.179924 4.586037 5.240053 5.078960 5.126866 2.027227 3.578523 3.586504 3.828685 2.303382 3.779571 1.761805 0.000000 8.446424 0.971335 2.535557 2.075308 4.145627 1.970560 3.260988 2.685004 2.462394 3.800660 3.724074 4.510066 3.445367 4.461482 3.754273 4.541883 5.720688 3.266079 5.821590 6.791634 6.814462 3.627744 2.483926 2.634860 3.513179 4.219718 4.762936 3.385037 3.950329 3.393263 4.760587 5.383227 4.774760 4.730670 3.062880 4.196758 0.000000 8.128094 4.882905 2.129166 3.232788 2.156256 3.959595 5.045068 3.749473 2.869352 5.510890 6.405638 5.011389 5.189488 5.491423 1.078834 5.773756 5.968137 3.160361 6.474160 6.649877 6.868252 3.339741 3.352340 3.609414 2.528899 4.996193 6.492771 5.804343 6.560414 6.795038 7.175831 5.960481 5.223630 4.254401 5.802985 5.760851 4.558810 0.000000 4.875902 4.120501 4.811063 4.448720 5.083882 4.354352 5.546671 3.287466 5.236263 6.819602 5.546540 6.108202 2.728978 2.153652 5.162842 1.085356 3.388316 4.613166 2.141438 3.872557 3.377515 4.016818 2.738755 6.003205 5.854059 7.289270 7.614606 6.794819 4.917640 5.571020 6.568410 7.085346 5.615079 6.414249 2.531071 3.723793 3.867004 5.774339 0.000000 4.877011 5.694550 6.137166 6.732305 6.887420 4.880251 5.145802 3.538975 5.854400 6.658357 5.222203 4.557035 2.739246 2.152988 6.244169 3.389113 1.085319 7.119072 3.872761 2.142579 3.377216 3.202501 4.030900 6.842022 5.753018 6.992035 7.092958 7.272770 4.380371 5.992342 5.754843 5.251859 3.526325 4.858975 3.665513 2.425201 6.049101 6.119520 4.290910 0.000000 8.275220 4.731456 3.141593 2.104545 2.153584 5.041341 6.581713 4.975386 4.485573 7.010519 7.384515 7.400403 5.924579 6.070190 3.146298 5.463278 7.151413 1.079377 6.084799 7.650893 7.159378 5.486532 3.993996 4.757405 5.197481 6.952186 8.090940 6.650749 7.462009 7.182812 8.420853 8.417680 7.556690 7.152001 5.850044 6.934565 3.796705 4.174986 4.783241 7.806932 0.000000 2.871971 6.539636 6.603378 6.294269 6.156470 6.580507 7.764610 5.271143 7.267543 9.105937 7.822647 8.039000 4.685950 3.417507 6.513510 2.157342 3.870571 6.000334 1.083101 3.405656 2.153859 5.648049 4.644339 8.139048 7.707332 9.471798 9.901165 9.173706 7.075544 7.962331 8.783122 9.023750 7.374414 8.217191 4.775262 5.497513 6.211785 6.972040 2.472862 4.955841 5.982572 0.000000 2.873002 7.631518 7.623754 8.072859 7.713115 6.939719 7.482857 5.431070 7.724269 8.985291 7.596393 6.931671 4.692232 3.417245 7.399109 3.870362 2.159007 8.088505 3.406094 1.083141 2.152784 5.098866 5.506325 8.775933 7.629137 9.243847 9.505113 9.533499 6.713611 8.263876 8.192311 7.665963 5.937406 7.067170 5.463770 4.714938 7.762345 7.258326 4.955683 2.473513 8.596219 4.298141 0.000000 C16H22ClN3O 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 0 285.6436999999998 AuxInfo=1/0/N:10,11,12,16,17,19,20,13,8,9,18,15,14,21,7,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:43ClONN2N2CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s3s6;s7;s7;s7;s8;s13;s3s5;s14;s14;s4s5;s16;s17;s1s19s20;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4003599 0.1511411 0.1215540 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= 617 617 617 617 617 MxSgAt= 43 MxSgA2= 43. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 623 A 602 A 602 949 623 82 82 1819.2676506493 43 43 43 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 -0.0511757623 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 623 A 602 A 602 949 623 82 82 1814.9740116887 43 43 43 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 -0.0511656320 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 623 A 602 A 602 949 623 82 82 1818.0170124774 43 43 43 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 -0.0513794677 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 623 A 602 A 602 949 623 82 82 1817.4414628232 43 43 43 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 -0.0512474001 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 623 A 602 A 602 949 623 82 82 1820.5222415197 43 43 43 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 -0.0512867706 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 623 A 602 A 602 949 623 82 82 1820.1262496693 43 43 43 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 -0.0513974961 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 623 A 602 A 602 949 623 82 82 1820.1732272146 43 43 43 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 -0.0513681168 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 623 A 602 A 602 949 623 82 82 1819.8125001902 43 43 43 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 -0.0513363855 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 623 A 602 A 602 949 623 82 82 1821.4365541397 43 43 43 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 -0.0514418878 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 623 A 602 A 602 949 623 82 82 1820.5698304028 43 43 43 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 -0.0513977705 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 623 A 602 A 602 949 623 82 82 1820.6563571723 43 43 43 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 -0.0514015328 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 623 A 602 A 602 949 623 82 82 1820.7205618318 43 43 43 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 -0.0514003058 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 623 A 602 A 602 949 623 82 82 1820.8225258258 43 43 43 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 -0.0514018093 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 623 A 602 A 602 949 623 82 82 1820.8215391480 43 43 43 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 -0.0513986661 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 623 A 602 A 602 949 623 82 82 1820.8069720796 43 43 43 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 -0.0513953193 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 623 A 602 A 602 949 623 82 82 1820.7693871262 43 43 43 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 -0.0513930429 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 602 RedAO= T EigKep= 1.21D-06 NBF= 602 NBsUse= 601 1.00D-06 EigRej= 6.80D-07 NBFU= 601 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= 617 617 617 617 617 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1322.34581100284 -1322.59224741343 -0.246436410593 -1322.92402300282 -0.331775589388 -1322.94219872451 -0.018175721690 -1322.95309710491 -0.010898380402 -1322.95355837556 -0.000461270644 -1322.95360631467 -0.000047939113 -1322.95360915826 -0.000002843593 -1322.95360938090 -0.000000222637 -1322.95360942645 -0.000000045547 -1322.95360942855 -0.000000002100 -1322.95360942885 -0.000000000299 -1322.95360942896 -0.000000000115 -1322.95360942891 0.000000000051 -1322.95360942881 0.000000000101 -1322.95360943 15 1.318577200401e+03 -6.760689972763e+03 2.288468209662e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605235525 LenY= 6604846773 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. -1.61900169e+00 -1.05806627e+00 1.16050449e+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 17 8 7 7 7 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 1 1 1 1 1 0.014993372 0.001627514 -0.003085353 0.000600290 0.000636956 0.014014411 -0.008606936 0.004469675 -0.006605754 -0.002378815 0.004494086 0.017797003 0.011691036 -0.009126099 -0.005295528 -0.000920001 0.000581162 -0.012483701 -0.002566961 0.001176465 -0.000789030 0.003664274 -0.002144115 -0.001719455 -0.007467649 -0.001191715 -0.002950506 -0.005171776 -0.002693737 0.000776674 0.000164675 0.006140696 0.002816570 0.000009219 0.002031492 -0.006228933 -0.001260589 0.003821383 0.000661320 -0.002261591 0.000360361 0.001225706 -0.004671838 0.000741265 -0.015800559 -0.000923536 -0.002673403 0.004211491 -0.002916323 0.002148846 -0.003218569 0.011516739 -0.006218295 0.011594689 0.002610054 -0.002419416 0.003493305 0.000561435 0.002854532 -0.004298008 -0.007511310 -0.000941978 0.001419779 -0.000959817 -0.000065993 -0.000237941 -0.001050652 -0.000590056 0.001026641 0.001158681 0.000716428 0.001362389 0.000554873 0.000769997 0.000077477 0.000348679 -0.000805447 -0.001062608 -0.000763986 0.001356808 -0.000175716 0.001151789 -0.000275093 0.001424776 0.001045955 -0.000277175 -0.000087143 0.000559266 -0.001646223 0.001105301 -0.001342254 0.000221772 -0.000914384 -0.001678092 0.000695185 0.000442677 0.000807781 0.000648174 0.000315766 0.000249737 -0.001531615 -0.000075548 -0.000274991 -0.001001709 0.001067727 -0.000512955 -0.000171894 -0.000262086 0.001273782 -0.001934689 0.000560731 -0.000124471 0.000260443 -0.000210886 -0.000890631 -0.000489288 0.000670787 -0.001208786 0.000444767 -0.000465306 0.000340723 -0.000204693 0.000438229 0.001290396 -0.000206225 0.000217774 0.000871207 0.000410853 -0.000754211 0.017797003 0.004264561 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1322.95698978452 -1322.95699222229 -0.000002437770 -1322.95699221826 0.000000004029 -1322.95699225274 -0.000000034487 -1322.95699225308 -0.000000000332 -1322.95699225349 -0.000000000410 -1322.95699225339 0.000000000099 -1322.95699225337 0.000000000016 -1322.95699225346 -0.000000000090 -1322.95699225 9 1.318006831361e+03 -6.740304156949e+03 2.278627265416e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605235525 LenY= 6604846773 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) PT204561.400S Sat Aug 28 11:30:40 2021 -1.61390256e+00 -1.07878575e+00 1.22260029e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1322.9569923 1.962E-9 4.265E-6 -4.1736432,-2.780504,6.9541472,0.1981957,12.3793023,-1.3860099 C01 [X(C16H22Cl1N3O1)] -2.0168028 0.174746 -1.0794359 -0.000009065 0.000003674 -0.000005218 -0.000003532 0.000012964 -0.000001825 -0.000003966 0.000009181 -0.000002222 0.000004137 0.000007155 -0.000008289 0.000012946 -0.000001288 -0.000000217 -0.000001471 -0.000003263 -0.000004215 0.000001814 -0.000001937 0.000006556 0.000001499 0.000008060 0.000002884 0.000003571 -0.000004024 0.000006006 0.000006241 0.000000684 0.000003345 0.000001868 -0.000004541 0.000002667 -0.000003125 0.000000472 0.000002615 -0.000000852 -0.000005262 -0.000003229 -0.000000767 0.000000485 -0.000002359 -0.000005690 -0.000001393 -0.000005427 0.000002875 0.000001015 -0.000002103 -0.000001311 0.000002007 -0.000002155 0.000007194 -0.000014513 0.000000724 -0.000004106 0.000002485 -0.000005559 -0.000007745 0.000000933 -0.000000627 0.000007763 0.000003885 -0.000006717 -0.000001702 -0.000000720 -0.000000101 0.000000085 0.000001817 0.000000171 -0.000003244 -0.000002937 -0.000000335 -0.000004656 -0.000003003 0.000002234 0.000000927 -0.000003597 0.000003841 0.000000476 -0.000002760 0.000006138 0.000003710 -0.000004033 0.000005015 0.000002854 -0.000001581 0.000004896 0.000002364 -0.000003843 0.000005307 -0.000000804 -0.000002472 0.000005333 -0.000003247 -0.000001663 0.000005635 -0.000005545 -0.000000745 0.000001680 -0.000001861 0.000000360 0.000003039 0.000000086 0.000000207 0.000001219 -0.000004095 0.000000866 0.000002758 0.000002825 -0.000006666 -0.000001481 0.000001345 0.000002976 -0.000000911 0.000002825 0.000001245 -0.000003960 -0.000003338 0.000001872 -0.000000859 0.000005115 0.000001092 -0.000005290 0.000001800 0.000002472 -0.000005225 -0.000004199 0.000004334 -0.000003742 285.6436999999998 AuxInfo=1/0/N:10,11,12,16,17,19,20,13,8,9,18,15,14,21,7,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:43ClONN2N2CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s3s6;s7;s7;s7;s8;s13;s3s5;s14;s14;s4s5;s16;s17;s1s19s20;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization tebuconazole CONF100 octanol EM64L-G16RevC.01 123 C1[X(C16H22ClN3O)] 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 0 285.6436999999998 AuxInfo=1/0/N:10,11,12,16,17,19,20,13,8,9,18,15,14,21,7,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:43ClONN2N2CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s3s6;s7;s7;s7;s8;s13;s3s5;s14;s14;s4s5;s16;s17;s1s19s20;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization tebuconazole CONF100 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 35 16 14 14 14 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 1 1 1 1 1 34.9688527 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 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 1 1 1 1 1 14.2400000 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 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 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/tebuconazole/octanol/CONF100/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 1 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 17 17 18 19 19 20 20 21 6 37 4 9 15 18 15 18 7 8 9 10 11 12 13 22 23 24 25 26 27 28 29 30 31 32 33 34 14 35 36 16 17 38 19 39 20 40 41 21 42 21 43 1.7708 1.4411 0.9713 1.3609 1.4608 1.3419 1.324 1.3283 1.358 1.5799 1.5491 1.5572 1.5459 1.5443 1.5404 1.5387 1.0941 1.0931 1.0876 1.0887 1.093 1.0937 1.0932 1.0882 1.0912 1.0945 1.0941 1.0922 1.0938 1.511 1.0929 1.0905 1.4002 1.3985 1.0788 1.3929 1.0854 1.395 1.0853 1.0794 1.3913 1.0831 1.3898 1.0831 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 4 4 9 3 15 2 2 2 7 7 8 6 6 6 10 10 11 6 6 6 13 13 22 3 3 3 6 6 24 7 7 7 26 26 27 7 7 7 29 29 30 7 7 7 32 32 33 8 8 8 14 14 35 13 13 16 3 3 5 14 14 19 14 14 20 4 4 5 16 16 21 17 17 21 1 1 19 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 37 9 15 15 18 18 7 8 9 8 9 9 10 11 12 11 12 12 13 22 23 22 23 23 6 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 14 35 36 35 36 36 16 17 17 5 38 38 19 39 39 20 40 40 5 41 41 21 42 42 21 43 43 19 20 20 107.952 120.7809 109.3487 129.7441 102.9867 103.0497 106.7 109.4296 107.9345 115.5849 109.2854 107.6823 110.9272 111.2516 110.8162 106.4516 108.3742 108.8722 118.1732 109.3925 106.5776 109.5314 106.4636 105.9605 112.9184 106.9837 106.6765 109.703 111.2751 109.1123 112.7099 109.2378 111.4724 106.9334 108.5925 107.675 113.2269 111.3224 108.7631 108.0878 107.3593 107.8773 109.3915 112.1532 112.2545 107.4216 107.2908 108.101 110.6757 109.095 110.8034 109.6392 108.9778 107.5913 120.6157 121.1216 118.2237 110.282 122.8073 126.9106 121.3957 119.5678 119.0364 121.3753 119.6518 118.9727 114.3303 121.9206 123.7486 118.779 120.7074 120.5135 118.7776 120.6847 120.5375 119.2312 119.3203 121.4484 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 37 37 37 9 15 4 4 4 15 15 15 4 4 9 9 3 3 18 18 15 15 2 2 2 8 8 8 9 9 9 2 2 2 7 7 7 9 9 9 2 2 2 7 7 7 8 8 8 6 6 6 11 11 11 12 12 12 6 6 6 10 10 10 12 12 12 6 6 6 10 10 10 11 11 11 6 6 6 22 22 22 23 23 23 8 8 35 35 36 36 13 13 17 17 13 13 16 16 14 14 39 39 14 14 40 40 16 16 42 42 17 17 43 43 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 6 6 6 4 4 9 9 9 9 9 9 15 15 15 15 18 18 15 15 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 7 8 9 18 18 6 24 25 6 24 25 5 38 5 38 5 41 3 38 4 41 10 11 12 10 11 12 10 11 12 13 22 23 13 22 23 13 22 23 3 24 25 3 24 25 3 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 14 35 36 14 35 36 14 35 36 16 17 16 17 16 17 19 39 19 39 20 40 20 40 21 42 21 42 21 43 21 43 1 20 1 20 1 19 1 19 163.0142 -71.2593 45.6575 -176.5936 -0.2975 61.0026 -59.7853 -176.4569 -114.4507 124.7615 8.0898 0.5239 -179.5671 176.3846 -3.7064 -0.0194 -179.7751 -0.4988 179.5969 0.3217 -179.9276 -74.9778 43.3198 164.5954 163.1047 -78.5977 42.6779 41.4826 159.7802 -78.9442 -59.0545 174.7458 60.6072 61.3916 -64.8081 -178.9466 -176.1303 57.67 -56.4685 -68.9752 50.2513 171.0925 175.3513 -65.4222 55.419 49.0693 168.2958 -70.863 -70.5266 170.7578 51.8874 168.3053 49.5897 -69.2807 51.3389 -67.3768 173.7529 60.038 -61.9808 179.2925 -179.0015 58.9797 -59.7471 -62.3673 175.6139 56.8872 173.7939 -67.1272 54.8147 51.8605 170.9394 -67.1188 -63.5383 55.5406 177.4825 165.8767 45.16 -73.1117 -67.9907 171.2925 53.0208 46.1557 -74.5611 167.1672 -81.241 96.4493 39.1517 -143.158 156.6716 -25.6381 177.9114 -2.1904 0.1555 -179.9464 -177.847 2.2907 -0.1029 -179.9652 -0.1676 179.7189 179.9338 -0.1798 0.0644 -179.8092 179.9277 0.054 -179.998 0.1269 0.1153 -179.7597 -179.9512 -0.0763 -0.0774 179.7975 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00123 0.00188 0.00289 0.00402 0.00418 0.00476 0.00611 0.00765 0.00910 0.01334 0.01502 0.01594 0.01726 0.01741 0.02020 0.02240 0.02374 0.02556 0.02638 0.02870 0.02902 0.03352 0.03655 0.03853 0.04213 0.04310 0.04366 0.04453 0.04531 0.04580 0.04591 0.04624 0.04727 0.04787 0.04879 0.05175 0.05716 0.05761 0.06755 0.07318 0.07472 0.07751 0.08197 0.08284 0.08779 0.10747 0.10938 0.11213 0.11502 0.11693 0.11745 0.11839 0.11872 0.12416 0.12555 0.12714 0.13204 0.13897 0.14155 0.14377 0.14782 0.15057 0.15060 0.15700 0.16862 0.17283 0.17635 0.17936 0.18623 0.18715 0.19116 0.19706 0.20223 0.21248 0.22031 0.22166 0.23685 0.24295 0.24802 0.25730 0.26144 0.27255 0.27629 0.28402 0.29198 0.30604 0.31013 0.32299 0.32803 0.32943 0.33037 0.33218 0.33294 0.33343 0.33410 0.33466 0.33615 0.33994 0.34124 0.34291 0.34449 0.34681 0.34964 0.35286 0.35536 0.35554 0.35917 0.36069 0.36696 0.36939 0.37284 0.40225 0.40830 0.40937 0.41685 0.43435 0.45503 0.46119 0.46232 0.48825 0.50193 0.50553 0.56160 Angle between quadratic step and forces= 72.61 degrees. 1 2 0.00016301 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 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 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 3.34626 2.72326 1.83556 2.57165 2.76057 2.53583 2.50191 2.51009 2.56628 2.98553 2.92742 2.94267 2.92134 2.91827 2.91098 2.90770 2.06762 2.06561 2.05532 2.05733 2.06554 2.06678 2.06582 2.05631 2.06199 2.06824 2.06749 2.06398 2.06699 2.85547 2.06534 2.06066 2.64592 2.64270 2.03870 2.63222 2.05103 2.63614 2.05095 2.03973 2.62919 2.04676 2.62634 2.04684 1.88412 2.10802 1.90850 2.26446 1.79746 1.79856 1.86227 1.90991 1.88381 2.01734 1.90739 1.87941 1.93604 1.94171 1.93411 1.85793 1.89149 1.90018 2.06251 1.90926 1.86013 1.91168 1.85814 1.84936 1.97080 1.86722 1.86186 1.91468 1.94212 1.90437 1.96716 1.90656 1.94556 1.86634 1.89530 1.87928 1.97618 1.94294 1.89827 1.88649 1.87377 1.88281 1.90924 1.95744 1.95921 1.87486 1.87258 1.88672 1.93166 1.90407 1.93388 1.91357 1.90202 1.87782 2.10514 2.11397 2.06339 1.92478 2.14339 2.21501 2.11876 2.08685 2.07758 2.11840 2.08832 2.07647 1.99544 2.12792 2.15982 2.07308 2.10674 2.10336 2.07306 2.10635 2.10378 2.08098 2.08253 2.11967 2.84513 -1.24371 0.79687 -3.08214 -0.00519 1.06470 -1.04345 -3.07975 -1.99754 2.17750 0.14119 0.00914 -3.13404 3.07849 -0.06469 -0.00034 -3.13767 -0.00871 3.13456 0.00562 -3.14033 -1.30861 0.75607 2.87273 2.84671 -1.37179 0.74487 0.72401 2.78869 -1.37784 -1.03070 3.04989 1.05780 1.07149 -1.13111 -3.12321 -3.07405 1.00653 -0.98556 -1.20384 0.87705 2.98613 3.06046 -1.14183 0.96724 0.85642 2.93732 -1.23679 -1.23092 2.98029 0.90561 2.93748 0.86550 -1.20918 0.89603 -1.17595 3.03256 1.04786 -1.08177 3.12924 -3.12417 1.02939 -1.04278 -1.08852 3.06504 0.99287 3.03328 -1.17159 0.95670 0.90514 2.98345 -1.17144 -1.10895 0.96937 3.09765 2.89510 0.78819 -1.27604 -1.18666 2.98962 0.92539 0.80557 -1.30134 2.91762 -1.41792 1.68336 0.68333 -2.49858 2.73444 -0.44747 3.10514 -0.03823 0.00271 -3.14066 -3.10402 0.03998 -0.00180 -3.14099 -0.00293 3.13669 3.14044 -0.00314 0.00112 -3.13826 3.14033 0.00094 -3.14156 0.00222 0.00201 -3.13740 -3.14074 -0.00133 -0.00135 3.13806 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00020 -0.00020 -0.00013 -0.00013 -0.00013 -0.00011 -0.00011 -0.00011 -0.00012 -0.00012 -0.00012 0.00002 0.00003 0.00005 0.00003 0.00004 0.00006 0.00005 0.00005 0.00008 -0.00017 -0.00014 -0.00018 -0.00015 -0.00019 -0.00017 0.00003 0.00002 0.00000 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00004 0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00002 -0.00000 -0.00004 -0.00000 0.00000 -0.00002 -0.00001 -0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00004 0.00002 -0.00000 -0.00005 -0.00002 0.00001 0.00001 0.00002 0.00003 -0.00003 -0.00002 0.00003 0.00000 -0.00001 0.00002 -0.00001 -0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 -0.00006 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00022 -0.00025 -0.00023 -0.00022 -0.00002 0.00011 0.00008 0.00014 -0.00014 -0.00017 -0.00011 -0.00001 0.00006 0.00021 0.00028 0.00005 -0.00003 0.00004 -0.00003 -0.00005 0.00003 -0.00005 -0.00008 -0.00004 0.00001 -0.00002 0.00002 -0.00005 -0.00008 -0.00005 0.00002 0.00000 0.00000 -0.00005 -0.00007 -0.00007 0.00001 -0.00001 -0.00001 -0.00004 -0.00001 -0.00007 -0.00000 0.00002 -0.00003 -0.00005 -0.00002 -0.00008 -0.00007 -0.00008 -0.00009 -0.00003 -0.00004 -0.00005 -0.00005 -0.00007 -0.00007 -0.00018 -0.00016 -0.00015 -0.00023 -0.00020 -0.00020 -0.00023 -0.00020 -0.00020 -0.00013 -0.00013 -0.00013 -0.00011 -0.00011 -0.00011 -0.00012 -0.00012 -0.00012 0.00002 0.00003 0.00005 0.00003 0.00004 0.00006 0.00005 0.00005 0.00008 -0.00017 -0.00014 -0.00018 -0.00015 -0.00019 -0.00017 0.00003 0.00002 0.00000 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 3.34622 2.72327 1.83556 2.57164 2.76057 2.53584 2.50193 2.51011 2.56627 2.98549 2.92742 2.94268 2.92131 2.91826 2.91098 2.90768 2.06763 2.06561 2.05533 2.05733 2.06554 2.06678 2.06582 2.05632 2.06199 2.06824 2.06749 2.06397 2.06699 2.85547 2.06534 2.06066 2.64592 2.64270 2.03870 2.63222 2.05102 2.63613 2.05095 2.03972 2.62919 2.04677 2.62634 2.04684 1.88410 2.10801 1.90849 2.26450 1.79747 1.79856 1.86222 1.90988 1.88382 2.01735 1.90741 1.87944 1.93601 1.94169 1.93414 1.85793 1.89148 1.90020 2.06251 1.90926 1.86012 1.91170 1.85813 1.84937 1.97081 1.86722 1.86187 1.91469 1.94213 1.90431 1.96715 1.90657 1.94555 1.86635 1.89529 1.87929 1.97619 1.94292 1.89828 1.88647 1.87379 1.88282 1.90923 1.95746 1.95920 1.87486 1.87258 1.88671 1.93167 1.90406 1.93389 1.91356 1.90204 1.87780 2.10515 2.11397 2.06339 1.92479 2.14340 2.21500 2.11876 2.08686 2.07757 2.11840 2.08832 2.07646 1.99543 2.12792 2.15983 2.07309 2.10674 2.10335 2.07307 2.10634 2.10377 2.08099 2.08254 2.11966 2.84491 -1.24396 0.79664 -3.08236 -0.00521 1.06480 -1.04337 -3.07962 -1.99769 2.17733 0.14108 0.00913 -3.13398 3.07871 -0.06441 -0.00029 -3.13770 -0.00867 3.13452 0.00556 -3.14030 -1.30866 0.75599 2.87269 2.84672 -1.37181 0.74488 0.72396 2.78861 -1.37788 -1.03067 3.04989 1.05780 1.07144 -1.13118 -3.12328 -3.07404 1.00652 -0.98557 -1.20388 0.87704 2.98606 3.06046 -1.14181 0.96721 0.85637 2.93729 -1.23687 -1.23099 2.98020 0.90552 2.93745 0.86546 -1.20922 0.89598 -1.17601 3.03249 1.04768 -1.08193 3.12909 -3.12440 1.02918 -1.04298 -1.08874 3.06484 0.99267 3.03314 -1.17172 0.95657 0.90502 2.98335 -1.17155 -1.10908 0.96925 3.09754 2.89512 0.78822 -1.27599 -1.18663 2.98966 0.92545 0.80562 -1.30128 2.91769 -1.41809 1.68321 0.68315 -2.49873 2.73424 -0.44764 3.10517 -0.03821 0.00272 -3.14066 -3.10405 0.03996 -0.00180 -3.14098 -0.00292 3.13667 3.14045 -0.00314 0.00113 -3.13824 3.14032 0.00095 -3.14157 0.00221 0.00202 -3.13739 -3.14073 -0.00133 -0.00136 3.13804 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.000861 0.000163 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.684703e-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 1 2 2 3 3 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 16 16 17 17 18 19 19 20 20 21 6 37 4 9 15 18 15 18 7 8 9 10 11 12 13 22 23 24 25 26 27 28 29 30 31 32 33 34 14 35 36 16 17 38 19 39 20 40 41 21 42 21 43 1.7708 1.4411 0.9713 1.3609 1.4608 1.3419 1.324 1.3283 1.358 1.5799 1.5491 1.5572 1.5459 1.5443 1.5404 1.5387 1.0941 1.0931 1.0876 1.0887 1.093 1.0937 1.0932 1.0882 1.0912 1.0945 1.0941 1.0922 1.0938 1.511 1.0929 1.0905 1.4002 1.3985 1.0788 1.3929 1.0854 1.395 1.0853 1.0794 1.3913 1.0831 1.3898 1.0831 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 4 4 9 3 15 2 2 2 7 7 8 6 6 6 10 10 11 6 6 6 13 13 22 3 3 3 6 6 24 7 7 7 26 26 27 7 7 7 29 29 30 7 7 7 32 32 33 8 8 8 14 14 35 13 13 16 3 3 5 14 14 19 14 14 20 4 4 5 16 16 21 17 17 21 1 1 19 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 37 9 15 15 18 18 7 8 9 8 9 9 10 11 12 11 12 12 13 22 23 22 23 23 6 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 14 35 36 35 36 36 16 17 17 5 38 38 19 39 39 20 40 40 5 41 41 21 42 42 21 43 43 19 20 20 107.952 120.7809 109.3487 129.7441 102.9867 103.0497 106.7 109.4296 107.9345 115.5849 109.2854 107.6823 110.9272 111.2516 110.8162 106.4516 108.3742 108.8722 118.1732 109.3925 106.5776 109.5314 106.4636 105.9605 112.9184 106.9837 106.6765 109.703 111.2751 109.1123 112.7099 109.2378 111.4724 106.9334 108.5925 107.675 113.2269 111.3224 108.7631 108.0878 107.3593 107.8773 109.3915 112.1532 112.2545 107.4216 107.2908 108.101 110.6757 109.095 110.8034 109.6392 108.9778 107.5913 120.6157 121.1216 118.2237 110.282 122.8073 126.9106 121.3957 119.5678 119.0364 121.3753 119.6518 118.9727 114.3303 121.9206 123.7486 118.779 120.7074 120.5135 118.7776 120.6847 120.5375 119.2312 119.3203 121.4484 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 37 37 37 9 15 4 4 4 15 15 15 4 4 9 9 3 3 18 18 15 15 2 2 2 8 8 8 9 9 9 2 2 2 7 7 7 9 9 9 2 2 2 7 7 7 8 8 8 6 6 6 11 11 11 12 12 12 6 6 6 10 10 10 12 12 12 6 6 6 10 10 10 11 11 11 6 6 6 22 22 22 23 23 23 8 8 35 35 36 36 13 13 17 17 13 13 16 16 14 14 39 39 14 14 40 40 16 16 42 42 17 17 43 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 6 6 6 4 4 9 9 9 9 9 9 15 15 15 15 18 18 15 15 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 7 8 9 18 18 6 24 25 6 24 25 5 38 5 38 5 41 3 38 4 41 10 11 12 10 11 12 10 11 12 13 22 23 13 22 23 13 22 23 3 24 25 3 24 25 3 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 14 35 36 14 35 36 14 35 36 16 17 16 17 16 17 19 39 19 39 20 40 20 40 21 42 21 42 21 43 21 43 1 20 1 20 1 19 1 163.0142 -71.2593 45.6575 -176.5936 -0.2975 61.0026 -59.7853 -176.4569 -114.4507 124.7615 8.0898 0.5239 -179.5671 176.3846 -3.7064 -0.0194 -179.7751 -0.4988 179.5969 0.3217 -179.9276 -74.9778 43.3198 164.5954 163.1047 -78.5977 42.6779 41.4826 159.7802 -78.9442 -59.0545 174.7458 60.6072 61.3916 -64.8081 -178.9466 -176.1303 57.67 -56.4685 -68.9752 50.2513 171.0925 175.3513 -65.4222 55.419 49.0693 168.2958 -70.863 -70.5266 170.7578 51.8874 168.3053 49.5897 -69.2807 51.3389 -67.3768 173.7529 60.038 -61.9808 179.2925 -179.0015 58.9797 -59.7471 -62.3673 175.6139 56.8872 173.7939 -67.1272 54.8147 51.8605 170.9394 -67.1188 -63.5383 55.5406 177.4825 165.8767 45.16 -73.1117 -67.9907 171.2925 53.0208 46.1557 -74.5611 167.1672 -81.241 96.4493 39.1517 -143.158 156.6716 -25.6381 177.9114 -2.1904 0.1555 -179.9464 -177.847 2.2907 -0.1029 -179.9652 -0.1676 179.7189 179.9338 -0.1798 0.0644 -179.8092 179.9277 0.054 -179.998 0.1269 0.1153 -179.7597 -179.9512 -0.0763 -0.0774 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 623 A 602 A 602 949 623 82 82 1820.7693871262 43 43 43 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 -0.0513930429 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 8.607556 0.000000 8.384902 2.995080 0.000000 8.447585 2.896167 1.360857 0.000000 7.852026 4.844650 2.191064 2.253566 0.000000 8.257743 1.441088 2.516065 3.071817 4.510538 0.000000 9.197574 2.425123 3.878792 4.549594 5.959634 1.579874 0.000000 6.739746 2.441670 2.851145 3.407587 4.262478 1.549125 2.647569 0.000000 8.916036 2.425616 1.460830 2.453707 3.618692 1.557196 2.558500 2.507998 0.000000 10.657522 3.072441 4.263591 4.908366 6.448679 2.574982 1.545904 3.967842 2.840516 0.000000 9.307062 2.758186 5.072900 5.465016 7.077097 2.578655 1.544282 3.334198 3.904525 2.475243 0.000000 9.004374 3.777481 4.486704 5.445459 6.373819 2.568779 1.540424 2.981036 3.224894 2.502805 2.509309 0.000000 6.073458 3.062814 4.299594 4.592004 5.510312 2.649179 3.281516 1.538688 3.951102 4.773577 3.267791 3.562441 0.000000 4.563012 4.321370 4.977686 5.193813 5.624908 3.932953 4.723956 2.508518 4.984943 6.213097 4.758287 4.785013 1.511047 0.000000 8.025249 4.240215 1.341903 2.205152 1.328283 3.592153 4.899472 3.476389 2.537990 5.363224 6.155429 5.181589 4.902789 5.248243 0.000000 4.026990 4.664557 5.153665 5.049319 5.384857 4.592615 5.657368 3.264131 5.496819 7.049915 5.690274 5.947417 2.529560 1.400159 5.345207 0.000000 4.028676 5.512860 5.888188 6.306506 6.408415 4.878136 5.439757 3.406646 5.833958 6.961671 5.514580 5.108501 2.534425 1.398454 5.954845 2.401689 0.000000 8.108052 4.119472 2.101087 1.323955 1.358015 4.191809 5.715958 4.159870 3.501527 6.152008 6.653507 6.440669 5.285477 5.547980 2.103124 5.170242 6.570658 0.000000 2.734511 6.020842 6.167944 6.049708 5.977236 5.898532 6.974779 4.496068 6.670890 8.379470 7.038073 7.127201 3.818108 2.435704 6.116891 1.392913 2.787479 5.911734 0.000000 2.734487 6.707446 6.800288 7.143376 6.922337 6.126995 6.799255 4.602738 6.955063 8.306177 6.897220 6.437965 3.822854 2.435779 6.661602 2.787227 1.394985 7.180474 2.425894 0.000000 1.770764 6.902239 6.905544 7.013466 6.712189 6.540835 7.448364 5.028960 7.303265 8.918273 7.539792 7.317653 4.302764 2.792249 6.719059 2.396237 2.396705 6.871990 1.391310 1.389799 0.000000 6.692377 3.380264 3.090647 3.970036 4.346345 2.173133 2.928497 1.094139 2.705307 4.206159 3.841379 2.696770 2.165732 2.813036 3.391679 3.747678 3.277795 4.573273 4.789392 4.428526 5.052408 0.000000 6.362752 2.650334 2.395654 2.709160 3.390169 2.135613 3.547028 1.093072 2.651216 4.692419 4.248384 3.995588 2.125014 2.591957 2.867877 2.875076 3.626637 3.239319 4.021221 4.594870 4.736374 1.746330 0.000000 9.929257 2.595886 2.060377 2.711140 4.169032 2.179402 2.825480 3.452505 1.087626 2.522183 4.093495 3.727306 4.782680 5.922177 3.212715 6.382630 6.837332 3.866550 7.597472 7.988152 8.305995 3.746500 3.592956 0.000000 9.046701 3.376100 2.057196 3.314789 3.913231 2.200085 2.767020 2.845274 1.088691 3.017046 4.271444 2.895964 4.312566 5.263801 2.635298 5.936266 5.879195 4.145395 7.027955 6.980199 7.475287 2.604329 3.135781 1.773012 0.000000 10.929547 3.668104 4.032864 4.871573 6.149134 2.934988 2.211161 4.255804 2.626940 1.093035 3.452539 2.707689 5.307528 6.646973 4.984195 7.477002 7.314901 6.024055 8.747403 8.609233 9.235315 4.287563 4.890795 2.233675 2.511207 0.000000 11.347025 3.954423 5.346774 5.991718 7.526613 3.515053 2.167983 4.793335 3.910065 1.093694 2.601829 2.786207 5.392161 6.859802 6.414674 7.794496 7.512588 7.241555 9.128685 8.888438 9.596926 4.974007 5.619882 3.592191 3.969129 1.757061 0.000000 10.977201 2.746140 4.235253 4.599463 6.404648 2.767911 2.195929 4.293045 2.980712 1.093185 2.800540 3.470111 5.080451 6.526583 5.468237 7.187835 7.443636 5.901016 8.546739 8.766687 9.236873 4.746498 4.847181 2.377434 3.470022 1.775310 1.765570 0.000000 8.440345 3.058622 5.343496 5.694021 7.162528 2.860029 2.212308 3.088440 4.351969 3.460744 1.088155 2.807445 2.552651 3.955546 6.315624 4.948163 4.655919 6.771768 6.251584 6.022483 6.687481 3.615570 4.018269 4.752617 4.703617 4.350660 3.633013 3.807670 0.000000 9.721848 2.456127 5.182738 5.322933 7.182826 2.848460 2.191085 3.786325 4.121348 2.708692 1.091157 3.473128 3.717149 5.191499 6.387058 5.908705 6.133964 6.563367 7.289595 7.477043 7.959498 4.499355 4.514530 4.116132 4.709426 3.768486 2.891430 2.588948 1.764083 0.000000 10.102104 3.791129 5.970426 6.452875 8.024913 3.519854 2.161011 4.279119 4.689547 2.678073 1.094467 2.698562 4.169954 5.611477 7.025386 6.640277 6.202161 7.658572 7.954579 7.590880 8.350098 4.618643 5.253795 4.785695 4.898565 3.635881 2.338391 3.149822 1.758582 1.766832 0.000000 9.892118 4.576008 5.463515 6.415214 7.402105 3.514655 2.165417 4.044673 4.118928 2.657837 2.762553 1.094070 4.461237 5.697263 6.180364 6.911740 5.924071 7.458256 8.087956 7.254824 8.217280 3.768338 5.074629 4.433918 3.743309 2.882455 2.495756 3.705750 3.181876 3.741687 2.496435 0.000000 8.131749 4.069661 4.839216 5.745323 6.521997 2.891642 2.198794 2.740461 3.785321 3.472513 2.738081 1.092211 2.957326 4.021314 5.409047 5.297620 4.167155 6.632816 6.401886 5.494816 6.464409 2.358931 3.804158 4.475516 3.500847 3.767057 3.737655 4.345979 2.592422 3.772785 2.998707 1.762230 0.000000 9.096184 4.164565 4.097538 5.243252 5.869113 2.795275 2.201261 3.148788 2.912612 2.825856 3.484081 1.093806 4.071354 5.128878 4.596803 6.227441 5.380611 6.127021 7.326525 6.615480 7.475618 2.594349 4.006544 3.476983 2.246410 2.593789 3.267470 3.795816 3.810691 4.348434 3.727780 1.762037 1.769657 0.000000 6.533902 2.669775 4.551065 4.558642 5.825444 2.801237 3.447386 2.159242 4.218618 4.818043 3.098020 4.113809 1.092929 2.141930 5.342428 2.702483 3.351320 5.343810 4.065811 4.529092 4.792019 3.058132 2.540778 4.876743 4.799634 5.503603 5.418838 4.913448 2.394644 3.238131 4.074487 4.934266 3.671761 4.740746 0.000000 6.522999 3.611887 5.007211 5.459780 6.378210 3.026022 3.114997 2.179100 4.392706 4.654746 2.894314 3.095878 1.090453 2.131675 5.622445 3.383360 2.640226 6.232976 4.548163 4.022211 4.780763 2.467807 3.036490 5.179924 4.586037 5.240053 5.078960 5.126866 2.027227 3.578523 3.586504 3.828685 2.303382 3.779571 1.761805 0.000000 8.446424 0.971335 2.535557 2.075308 4.145627 1.970560 3.260988 2.685004 2.462394 3.800660 3.724074 4.510066 3.445367 4.461482 3.754273 4.541883 5.720688 3.266079 5.821590 6.791634 6.814462 3.627744 2.483926 2.634860 3.513179 4.219718 4.762936 3.385037 3.950329 3.393263 4.760587 5.383227 4.774760 4.730670 3.062880 4.196758 0.000000 8.128094 4.882905 2.129166 3.232788 2.156256 3.959595 5.045068 3.749473 2.869352 5.510890 6.405638 5.011389 5.189488 5.491423 1.078834 5.773756 5.968137 3.160361 6.474160 6.649877 6.868252 3.339741 3.352340 3.609414 2.528899 4.996193 6.492771 5.804343 6.560414 6.795038 7.175831 5.960481 5.223630 4.254401 5.802985 5.760851 4.558810 0.000000 4.875902 4.120501 4.811063 4.448720 5.083882 4.354352 5.546671 3.287466 5.236263 6.819602 5.546540 6.108202 2.728978 2.153652 5.162842 1.085356 3.388316 4.613166 2.141438 3.872557 3.377515 4.016818 2.738755 6.003205 5.854059 7.289270 7.614606 6.794819 4.917640 5.571020 6.568410 7.085346 5.615079 6.414249 2.531071 3.723793 3.867004 5.774339 0.000000 4.877011 5.694550 6.137166 6.732305 6.887420 4.880251 5.145802 3.538975 5.854400 6.658357 5.222203 4.557035 2.739246 2.152988 6.244169 3.389113 1.085319 7.119072 3.872761 2.142579 3.377216 3.202501 4.030900 6.842022 5.753018 6.992035 7.092958 7.272770 4.380371 5.992342 5.754843 5.251859 3.526325 4.858975 3.665513 2.425201 6.049101 6.119520 4.290910 0.000000 8.275220 4.731456 3.141593 2.104545 2.153584 5.041341 6.581713 4.975386 4.485573 7.010519 7.384515 7.400403 5.924579 6.070190 3.146298 5.463278 7.151413 1.079377 6.084799 7.650893 7.159378 5.486532 3.993996 4.757405 5.197481 6.952186 8.090940 6.650749 7.462009 7.182812 8.420853 8.417680 7.556690 7.152001 5.850044 6.934565 3.796705 4.174986 4.783241 7.806932 0.000000 2.871971 6.539636 6.603378 6.294269 6.156470 6.580507 7.764610 5.271143 7.267543 9.105937 7.822647 8.039000 4.685950 3.417507 6.513510 2.157342 3.870571 6.000334 1.083101 3.405656 2.153859 5.648049 4.644339 8.139048 7.707332 9.471798 9.901165 9.173706 7.075544 7.962331 8.783122 9.023750 7.374414 8.217191 4.775262 5.497513 6.211785 6.972040 2.472862 4.955841 5.982572 0.000000 2.873002 7.631518 7.623754 8.072859 7.713115 6.939719 7.482857 5.431070 7.724269 8.985291 7.596393 6.931671 4.692232 3.417245 7.399109 3.870362 2.159007 8.088505 3.406094 1.083141 2.152784 5.098866 5.506325 8.775933 7.629137 9.243847 9.505113 9.533499 6.713611 8.263876 8.192311 7.665963 5.937406 7.067170 5.463770 4.714938 7.762345 7.258326 4.955683 2.473513 8.596219 4.298141 0.000000 C16H22ClN3O 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 0 285.6436999999998 AuxInfo=1/0/N:10,11,12,16,17,19,20,13,8,9,18,15,14,21,7,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:43ClONN2N2CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s3s6;s7;s7;s7;s8;s13;s3s5;s14;s14;s4s5;s16;s17;s1s19s20;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4003599 0.1511411 0.1215540 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 602 RedAO= T EigKep= 1.21D-06 NBF= 602 NBsUse= 601 1.00D-06 EigRej= 6.80D-07 NBFU= 601 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= 617 617 617 617 617 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1322.95699225347 -1322.95699225 1 1.318006830648e+03 -6.740304157432e+03 2.278627266612e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605235525 LenY= 6604846773 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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. 13305 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 6606028800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 NMat= 129 IRICut= 322 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 4.26D-14 1.00D-09 XBig12= 2.20D+02 7.29D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 4.26D-14 1.00D-09 XBig12= 3.37D+01 1.11D+00. 129 vectors produced by pass 2 Test12= 4.26D-14 1.00D-09 XBig12= 2.36D-01 4.62D-02. 129 vectors produced by pass 3 Test12= 4.26D-14 1.00D-09 XBig12= 1.14D-03 2.98D-03. 129 vectors produced by pass 4 Test12= 4.26D-14 1.00D-09 XBig12= 3.34D-06 2.11D-04. 106 vectors produced by pass 5 Test12= 4.26D-14 1.00D-09 XBig12= 6.42D-09 9.06D-06. 34 vectors produced by pass 6 Test12= 4.26D-14 1.00D-09 XBig12= 8.33D-12 2.61D-07. 3 vectors produced by pass 7 Test12= 4.26D-14 1.00D-09 XBig12= 7.96D-15 8.80D-09. InvSVY: IOpt=1 It= 1 EMax= 5.77D-15 Solved reduced A of dimension 788 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 299.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 334.321 38.203 289.782 15.810 -23.586 273.512 350.344 42.921 313.231 21.753 -31.089 318.796 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT147034.200S Sat Aug 28 14:04:31 2021 -1.61390249e+00 -1.07878562e+00 1.22260005e+00 3.34321486e+02 3.82033297e+01 2.89781904e+02 1.58104361e+01 -2.35857924e+01 2.73511530e+02 -6.0963 -0.0016 -0.0015 -0.0010 1.7464 6.1166 21.7183 26.7078 31.7592 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.5413 26.5360 31.7526 66.5735 70.0174 84.5927 102.4625 130.1782 143.5345 155.8723 221.4980 226.6595 260.7475 274.8931 287.0977 289.2005 310.9558 342.4552 345.8232 357.5905 366.9773 384.6912 402.2949 409.0075 418.4141 424.9479 430.1232 474.7064 503.4248 514.1003 553.7781 584.7999 644.7481 656.6449 674.5095 689.3391 696.2612 736.5906 777.3284 786.0527 820.2646 834.2633 837.8598 866.2354 879.1738 895.0839 905.0346 938.7226 944.5656 955.0417 961.7484 966.9010 973.2876 985.9066 1002.1658 1026.2993 1029.2403 1042.4103 1051.8540 1066.9405 1091.8791 1096.6144 1128.8559 1138.4469 1149.3112 1203.1015 1204.7806 1211.9412 1227.5904 1229.0316 1237.4804 1248.2621 1254.2731 1293.3915 1310.8197 1319.8140 1328.9295 1336.1179 1350.2359 1370.4831 1380.2714 1398.2864 1404.5908 1409.6832 1429.5190 1435.9359 1438.5124 1473.6447 1475.2749 1482.7018 1485.7767 1491.9692 1494.8461 1505.2399 1505.7101 1510.9323 1516.3563 1519.3576 1533.1737 1611.8611 1628.2992 3023.7187 3027.6380 3037.2346 3039.8954 3054.2686 3074.1331 3081.8508 3084.8607 3095.5532 3098.8516 3100.4480 3103.4243 3108.6438 3143.2710 3159.5531 3164.2945 3165.9531 3194.9005 3197.0728 3249.8852 3261.7529 3660.0592 5.5220 3.9396 6.3975 6.1139 5.0496 3.4975 3.1905 4.3626 5.6028 4.8007 3.3454 1.2325 4.1205 3.6743 1.3117 2.1559 3.1703 1.6408 2.5873 3.4461 2.6286 2.3057 3.2568 4.7312 2.9171 2.2817 2.3108 1.7146 1.4425 2.7477 2.8284 3.6876 6.8745 4.1933 4.0117 3.5662 3.8738 3.9716 4.2459 1.3710 3.1601 1.9165 1.2673 2.5093 1.4588 2.4517 1.4239 1.8500 1.7224 6.4472 1.7303 1.4661 1.2561 1.3620 2.4087 4.2736 4.3556 1.6141 1.8382 2.3370 2.9075 2.2637 2.3555 1.4397 1.9253 1.4340 1.1251 1.9911 2.8141 2.2668 2.4012 2.5206 2.6860 2.7607 1.7291 2.0194 1.2491 3.0071 1.5234 1.2980 2.1527 1.3393 1.2926 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0.791 1.405 0.858 28 0.831 1.306 0.724 29 0.859 1.242 0.650 30 0.869 1.219 0.624 31 0.909 1.131 0.536 32 0.942 1.064 0.477 0.145003e+24 23.161377 53.331042 0.677238e+08 7.830741 18.030948 0.100000e+01 0.000000 0.000000 0.211577e+09 8.325469 19.170102 0.101197e+08 7.005167 16.129993 ctanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1322.9569923 3.244E-9 4.264E-6 0.3618921 0.3821807 -1322.5748116 -1322.5738674 -1322.6454545 -4.1736431,-2.7805039,6.954147,0.1981946,12.3793026,-1.3860097 C01 [X(C16H22Cl1N3O1)] -2.0168027 0.1747459 -1.0794356 -1.1039558 -0.1157954 0.2340256 -0.0940337 -0.1303655 0.0452947 0.2460644 0.0507886 -0.1998379 -0.7651245 -0.0022533 -0.1097123 0.0042197 -0.8262619 0.1545029 0.0286495 0.1031047 -1.2400516 -0.6008526 0.342603 -0.0026152 0.2840788 -0.4381553 -0.0296926 -0.1611439 0.0927559 -0.0012763 -0.3530277 0.0827976 0.178128 0.1578992 -0.4581177 -0.0993888 0.3839823 -0.3434953 -0.5465838 -0.7345388 0.3236342 -0.0318808 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-0.0823868 0.590223 0.0358114 -0.0289307 0.0084289 0.3760919 0.1371237 0.0435829 -0.0198309 0.0398135 0.1809228 0.0154614 -0.035653 0.0250752 0.0841839 0.0740507 -0.0248349 0.065371 -0.0186194 0.1062153 0.1088092 0.0593637 0.1090587 -0.0159313 -0.027699 0.0663412 -0.0867608 0.0592541 0.1264274 0.0692052 -0.0736034 0.069112 0.0533961 0.1072762 0.0520472 -0.0448891 0.0471107 0.1502508 0.0215973 -0.0381092 0.017891 0.0484218 0.0129609 0.0438755 -0.0677619 0.0466527 0.1493622 0.0552355 -0.059149 0.0570251 0.0890119 0.0918045 -0.0308749 0.0539655 -0.0195721 0.1324011 0.0865649 0.0511167 0.0903967 0.0295887 353.5325555|-14.1113786|260.6249194|-10.500127|-24.5658888|283.4574453 -0.000009064 0.000003675 -0.000005220 -0.000003534 0.000012962 -0.000001826 -0.000003969 0.000009178 -0.000002216 0.000004142 0.000007152 -0.000008284 0.000012946 -0.000001288 -0.000000217 -0.000001468 -0.000003265 -0.000004198 0.000001812 -0.000001932 0.000006550 0.000001506 0.000008068 0.000002877 0.000003574 -0.000004023 0.000006010 0.000006239 0.000000684 0.000003345 0.000001869 -0.000004539 0.000002668 -0.000003125 0.000000471 0.000002616 -0.000000860 -0.000005264 -0.000003228 -0.000000750 0.000000480 -0.000002361 -0.000005682 -0.000001397 -0.000005431 0.000002877 0.000001020 -0.000002110 -0.000001313 0.000002004 -0.000002151 0.000007187 -0.000014509 0.000000722 -0.000004105 0.000002486 -0.000005561 -0.000007746 0.000000933 -0.000000627 0.000007751 0.000003879 -0.000006706 -0.000001702 -0.000000720 -0.000000100 0.000000085 0.000001816 0.000000171 -0.000003248 -0.000002939 -0.000000333 -0.000004658 -0.000003003 0.000002228 0.000000927 -0.000003598 0.000003840 0.000000477 -0.000002760 0.000006137 0.000003710 -0.000004034 0.000005016 0.000002853 -0.000001581 0.000004896 0.000002364 -0.000003844 0.000005308 -0.000000804 -0.000002472 0.000005332 -0.000003247 -0.000001663 0.000005635 -0.000005544 -0.000000744 0.000001680 -0.000001861 0.000000360 0.000003039 0.000000086 0.000000207 0.000001218 -0.000004096 0.000000867 0.000002757 0.000002824 -0.000006663 -0.000001483 0.000001345 0.000002976 -0.000000915 0.000002825 0.000001245 -0.000003961 -0.000003337 0.000001872 -0.000000859 0.000005115 0.000001092 -0.000005290 0.000001799 0.000002473 -0.000005226 -0.000004198 0.000004335 -0.000003743 285.6436999999998 AuxInfo=1/0/N:10,11,12,16,17,19,20,13,8,9,18,15,14,21,7,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:43ClONN2N2CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s3s6;s7;s7;s7;s8;s13;s3s5;s14;s14;s4s5;s16;s17;s1s19s20;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 28-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C16H22ClN3O)] 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 0 285.6436999999998 AuxInfo=1/0/N:10,11,12,16,17,19,20,13,8,9,18,15,14,21,7,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:43ClONN2N2CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s3s6;s7;s7;s7;s8;s13;s3s5;s14;s14;s4s5;s16;s17;s1s19s20;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/tebuconazole/octanol/CONF100/ #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 tebuconazole CONF100 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 35 16 14 14 14 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 1 1 1 1 1 34.9688527 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 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 1 1 1 1 1 14.2400000 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 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 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 623 A 602 A 602 949 623 82 82 1820.7693871262 43 43 43 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 -0.0513930429 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.607556 0.000000 8.384902 2.995080 0.000000 8.447585 2.896167 1.360857 0.000000 7.852026 4.844650 2.191064 2.253566 0.000000 8.257743 1.441088 2.516065 3.071817 4.510538 0.000000 9.197574 2.425123 3.878792 4.549594 5.959634 1.579874 0.000000 6.739746 2.441670 2.851145 3.407587 4.262478 1.549125 2.647569 0.000000 8.916036 2.425616 1.460830 2.453707 3.618692 1.557196 2.558500 2.507998 0.000000 10.657522 3.072441 4.263591 4.908366 6.448679 2.574982 1.545904 3.967842 2.840516 0.000000 9.307062 2.758186 5.072900 5.465016 7.077097 2.578655 1.544282 3.334198 3.904525 2.475243 0.000000 9.004374 3.777481 4.486704 5.445459 6.373819 2.568779 1.540424 2.981036 3.224894 2.502805 2.509309 0.000000 6.073458 3.062814 4.299594 4.592004 5.510312 2.649179 3.281516 1.538688 3.951102 4.773577 3.267791 3.562441 0.000000 4.563012 4.321370 4.977686 5.193813 5.624908 3.932953 4.723956 2.508518 4.984943 6.213097 4.758287 4.785013 1.511047 0.000000 8.025249 4.240215 1.341903 2.205152 1.328283 3.592153 4.899472 3.476389 2.537990 5.363224 6.155429 5.181589 4.902789 5.248243 0.000000 4.026990 4.664557 5.153665 5.049319 5.384857 4.592615 5.657368 3.264131 5.496819 7.049915 5.690274 5.947417 2.529560 1.400159 5.345207 0.000000 4.028676 5.512860 5.888188 6.306506 6.408415 4.878136 5.439757 3.406646 5.833958 6.961671 5.514580 5.108501 2.534425 1.398454 5.954845 2.401689 0.000000 8.108052 4.119472 2.101087 1.323955 1.358015 4.191809 5.715958 4.159870 3.501527 6.152008 6.653507 6.440669 5.285477 5.547980 2.103124 5.170242 6.570658 0.000000 2.734511 6.020842 6.167944 6.049708 5.977236 5.898532 6.974779 4.496068 6.670890 8.379470 7.038073 7.127201 3.818108 2.435704 6.116891 1.392913 2.787479 5.911734 0.000000 2.734487 6.707446 6.800288 7.143376 6.922337 6.126995 6.799255 4.602738 6.955063 8.306177 6.897220 6.437965 3.822854 2.435779 6.661602 2.787227 1.394985 7.180474 2.425894 0.000000 1.770764 6.902239 6.905544 7.013466 6.712189 6.540835 7.448364 5.028960 7.303265 8.918273 7.539792 7.317653 4.302764 2.792249 6.719059 2.396237 2.396705 6.871990 1.391310 1.389799 0.000000 6.692377 3.380264 3.090647 3.970036 4.346345 2.173133 2.928497 1.094139 2.705307 4.206159 3.841379 2.696770 2.165732 2.813036 3.391679 3.747678 3.277795 4.573273 4.789392 4.428526 5.052408 0.000000 6.362752 2.650334 2.395654 2.709160 3.390169 2.135613 3.547028 1.093072 2.651216 4.692419 4.248384 3.995588 2.125014 2.591957 2.867877 2.875076 3.626637 3.239319 4.021221 4.594870 4.736374 1.746330 0.000000 9.929257 2.595886 2.060377 2.711140 4.169032 2.179402 2.825480 3.452505 1.087626 2.522183 4.093495 3.727306 4.782680 5.922177 3.212715 6.382630 6.837332 3.866550 7.597472 7.988152 8.305995 3.746500 3.592956 0.000000 9.046701 3.376100 2.057196 3.314789 3.913231 2.200085 2.767020 2.845274 1.088691 3.017046 4.271444 2.895964 4.312566 5.263801 2.635298 5.936266 5.879195 4.145395 7.027955 6.980199 7.475287 2.604329 3.135781 1.773012 0.000000 10.929547 3.668104 4.032864 4.871573 6.149134 2.934988 2.211161 4.255804 2.626940 1.093035 3.452539 2.707689 5.307528 6.646973 4.984195 7.477002 7.314901 6.024055 8.747403 8.609233 9.235315 4.287563 4.890795 2.233675 2.511207 0.000000 11.347025 3.954423 5.346774 5.991718 7.526613 3.515053 2.167983 4.793335 3.910065 1.093694 2.601829 2.786207 5.392161 6.859802 6.414674 7.794496 7.512588 7.241555 9.128685 8.888438 9.596926 4.974007 5.619882 3.592191 3.969129 1.757061 0.000000 10.977201 2.746140 4.235253 4.599463 6.404648 2.767911 2.195929 4.293045 2.980712 1.093185 2.800540 3.470111 5.080451 6.526583 5.468237 7.187835 7.443636 5.901016 8.546739 8.766687 9.236873 4.746498 4.847181 2.377434 3.470022 1.775310 1.765570 0.000000 8.440345 3.058622 5.343496 5.694021 7.162528 2.860029 2.212308 3.088440 4.351969 3.460744 1.088155 2.807445 2.552651 3.955546 6.315624 4.948163 4.655919 6.771768 6.251584 6.022483 6.687481 3.615570 4.018269 4.752617 4.703617 4.350660 3.633013 3.807670 0.000000 9.721848 2.456127 5.182738 5.322933 7.182826 2.848460 2.191085 3.786325 4.121348 2.708692 1.091157 3.473128 3.717149 5.191499 6.387058 5.908705 6.133964 6.563367 7.289595 7.477043 7.959498 4.499355 4.514530 4.116132 4.709426 3.768486 2.891430 2.588948 1.764083 0.000000 10.102104 3.791129 5.970426 6.452875 8.024913 3.519854 2.161011 4.279119 4.689547 2.678073 1.094467 2.698562 4.169954 5.611477 7.025386 6.640277 6.202161 7.658572 7.954579 7.590880 8.350098 4.618643 5.253795 4.785695 4.898565 3.635881 2.338391 3.149822 1.758582 1.766832 0.000000 9.892118 4.576008 5.463515 6.415214 7.402105 3.514655 2.165417 4.044673 4.118928 2.657837 2.762553 1.094070 4.461237 5.697263 6.180364 6.911740 5.924071 7.458256 8.087956 7.254824 8.217280 3.768338 5.074629 4.433918 3.743309 2.882455 2.495756 3.705750 3.181876 3.741687 2.496435 0.000000 8.131749 4.069661 4.839216 5.745323 6.521997 2.891642 2.198794 2.740461 3.785321 3.472513 2.738081 1.092211 2.957326 4.021314 5.409047 5.297620 4.167155 6.632816 6.401886 5.494816 6.464409 2.358931 3.804158 4.475516 3.500847 3.767057 3.737655 4.345979 2.592422 3.772785 2.998707 1.762230 0.000000 9.096184 4.164565 4.097538 5.243252 5.869113 2.795275 2.201261 3.148788 2.912612 2.825856 3.484081 1.093806 4.071354 5.128878 4.596803 6.227441 5.380611 6.127021 7.326525 6.615480 7.475618 2.594349 4.006544 3.476983 2.246410 2.593789 3.267470 3.795816 3.810691 4.348434 3.727780 1.762037 1.769657 0.000000 6.533902 2.669775 4.551065 4.558642 5.825444 2.801237 3.447386 2.159242 4.218618 4.818043 3.098020 4.113809 1.092929 2.141930 5.342428 2.702483 3.351320 5.343810 4.065811 4.529092 4.792019 3.058132 2.540778 4.876743 4.799634 5.503603 5.418838 4.913448 2.394644 3.238131 4.074487 4.934266 3.671761 4.740746 0.000000 6.522999 3.611887 5.007211 5.459780 6.378210 3.026022 3.114997 2.179100 4.392706 4.654746 2.894314 3.095878 1.090453 2.131675 5.622445 3.383360 2.640226 6.232976 4.548163 4.022211 4.780763 2.467807 3.036490 5.179924 4.586037 5.240053 5.078960 5.126866 2.027227 3.578523 3.586504 3.828685 2.303382 3.779571 1.761805 0.000000 8.446424 0.971335 2.535557 2.075308 4.145627 1.970560 3.260988 2.685004 2.462394 3.800660 3.724074 4.510066 3.445367 4.461482 3.754273 4.541883 5.720688 3.266079 5.821590 6.791634 6.814462 3.627744 2.483926 2.634860 3.513179 4.219718 4.762936 3.385037 3.950329 3.393263 4.760587 5.383227 4.774760 4.730670 3.062880 4.196758 0.000000 8.128094 4.882905 2.129166 3.232788 2.156256 3.959595 5.045068 3.749473 2.869352 5.510890 6.405638 5.011389 5.189488 5.491423 1.078834 5.773756 5.968137 3.160361 6.474160 6.649877 6.868252 3.339741 3.352340 3.609414 2.528899 4.996193 6.492771 5.804343 6.560414 6.795038 7.175831 5.960481 5.223630 4.254401 5.802985 5.760851 4.558810 0.000000 4.875902 4.120501 4.811063 4.448720 5.083882 4.354352 5.546671 3.287466 5.236263 6.819602 5.546540 6.108202 2.728978 2.153652 5.162842 1.085356 3.388316 4.613166 2.141438 3.872557 3.377515 4.016818 2.738755 6.003205 5.854059 7.289270 7.614606 6.794819 4.917640 5.571020 6.568410 7.085346 5.615079 6.414249 2.531071 3.723793 3.867004 5.774339 0.000000 4.877011 5.694550 6.137166 6.732305 6.887420 4.880251 5.145802 3.538975 5.854400 6.658357 5.222203 4.557035 2.739246 2.152988 6.244169 3.389113 1.085319 7.119072 3.872761 2.142579 3.377216 3.202501 4.030900 6.842022 5.753018 6.992035 7.092958 7.272770 4.380371 5.992342 5.754843 5.251859 3.526325 4.858975 3.665513 2.425201 6.049101 6.119520 4.290910 0.000000 8.275220 4.731456 3.141593 2.104545 2.153584 5.041341 6.581713 4.975386 4.485573 7.010519 7.384515 7.400403 5.924579 6.070190 3.146298 5.463278 7.151413 1.079377 6.084799 7.650893 7.159378 5.486532 3.993996 4.757405 5.197481 6.952186 8.090940 6.650749 7.462009 7.182812 8.420853 8.417680 7.556690 7.152001 5.850044 6.934565 3.796705 4.174986 4.783241 7.806932 0.000000 2.871971 6.539636 6.603378 6.294269 6.156470 6.580507 7.764610 5.271143 7.267543 9.105937 7.822647 8.039000 4.685950 3.417507 6.513510 2.157342 3.870571 6.000334 1.083101 3.405656 2.153859 5.648049 4.644339 8.139048 7.707332 9.471798 9.901165 9.173706 7.075544 7.962331 8.783122 9.023750 7.374414 8.217191 4.775262 5.497513 6.211785 6.972040 2.472862 4.955841 5.982572 0.000000 2.873002 7.631518 7.623754 8.072859 7.713115 6.939719 7.482857 5.431070 7.724269 8.985291 7.596393 6.931671 4.692232 3.417245 7.399109 3.870362 2.159007 8.088505 3.406094 1.083141 2.152784 5.098866 5.506325 8.775933 7.629137 9.243847 9.505113 9.533499 6.713611 8.263876 8.192311 7.665963 5.937406 7.067170 5.463770 4.714938 7.762345 7.258326 4.955683 2.473513 8.596219 4.298141 0.000000 C16H22ClN3O 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 0 285.6436999999998 AuxInfo=1/0/N:10,11,12,16,17,19,20,13,8,9,18,15,14,21,7,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:43ClONN2N2CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s3s6;s7;s7;s7;s8;s13;s3s5;s14;s14;s4s5;s16;s17;s1s19s20;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4003599 0.1511411 0.1215540 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 602 RedAO= T EigKep= 1.21D-06 NBF= 602 NBsUse= 601 1.00D-06 EigRej= 6.80D-07 NBFU= 601 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= 617 617 617 617 617 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1322.95699225347 -1322.95699225 1 1.318006831545e+03 -6.740304157715e+03 2.278627265998e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605235525 LenY= 6604846773 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. PT1505.500S Sat Aug 28 14:06:19 2021 GINC-COPERNICIO PAULAPLA 28-Aug-2021 0 Wavefunction tebuconazole CONF100 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1322.9569923 RMSD=4.004e-09 Dipole=-2.0168029,0.174746,-1.0794361 Quadrupole=-4.1736429,-2.7805042,6.9541471,0.1981965,12.3793023,-1.3860097 PG=C01 [X(C16H22Cl1N3O1)] 0 5.3850310723 2.0943890784 -1.1546593467 0 -2.2480349167 -0.4887825092 1.8708250658 0 -1.3539614473 -2.7340786796 0.1017055704 0 -0.8798224708 -2.9880505744 1.3517540831 0 0.4514431636 -3.9387886691 -0.1982098429 0 -2.3147914436 -0.4323321276 0.4323909367 0 -3.5796368843 0.4424646206 0.0705923691 0 -0.9642566284 0.0810811756 -0.1264036978 0 -2.5243679712 -1.8823683647 -0.09517941 0 -4.8851508056 -0.3530004554 0.3001324014 0 -3.6680995065 1.6964245704 0.9675675577 0 -3.5344990727 0.8866211566 -1.4037191102 0 -0.4728093945 1.4684806614 0.3221078434 0 0.9840233755 1.6583596802 -0.031230656 0 -0.5442269322 -3.3024798132 -0.8049113553 0 1.9906431383 1.1270289579 0.7841521113 0 1.3632085158 2.3246996624 -1.2007965435 0 0.2030743697 -3.7128859112 1.117649111 0 3.3371451741 1.2552489064 0.4514400867 0 2.7053508408 2.4642503806 -1.5545791938 0 3.6768497474 1.9244758741 -0.7200881713 0 -0.9823249046 0.0351436231 -1.2194282858 0 -0.2024771229 -0.6352479143 0.1919828467 0 -3.3504567865 -2.3499297103 0.4357575739 0 -2.7383276459 -1.8872921718 -1.1626277117 0 -5.0256987576 -1.1533577627 -0.4308936033 0 -5.7402628999 0.3217820808 0.2020550546 0 -4.9181942476 -0.7870901399 1.302892765 0 -2.8030102802 2.350334941 0.8775554422 0 -3.7799705839 1.4253491596 2.018580181 0 -4.5483426656 2.277248394 0.6748659181 0 -4.4693960461 1.3943943186 -1.6589126832 0 -2.7186947605 1.5862870035 -1.5982825219 0 -3.4268744676 0.0402827246 -2.0882183784 0 -0.6038005382 1.561937199 1.4031266115 0 -1.0580992274 2.2580290179 -0.1502651539 0 -1.6610134076 -1.2232380307 2.1146959558 0 -0.7147242922 -3.2301235091 -1.8677270288 0 1.7208730953 0.6048029152 1.6965676214 0 0.6019676893 2.7460389006 -1.8495661576 0 0.8226582311 -4.0881303147 1.9178761045 0 4.1069347454 0.8437866897 1.0927124847 0 2.9866018993 2.9852463361 -2.4615832086 Gaussian 16 28-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C16H22ClN3O)] 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 0 285.6436999999998 AuxInfo=1/0/N:10,11,12,16,17,19,20,13,8,9,18,15,14,21,7,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:43ClONN2N2CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s3s6;s7;s7;s7;s8;s13;s3s5;s14;s14;s4s5;s16;s17;s1s19s20;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/tebuconazole/octanol/CONF100/ #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 tebuconazole CONF100 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 35 16 14 14 14 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 1 1 1 1 1 34.9688527 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 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 1 1 1 1 1 14.2400000 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 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 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 623 A 602 A 602 949 623 82 82 1820.7693871262 43 43 43 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 -0.0513930429 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.607556 0.000000 8.384902 2.995080 0.000000 8.447585 2.896167 1.360857 0.000000 7.852026 4.844650 2.191064 2.253566 0.000000 8.257743 1.441088 2.516065 3.071817 4.510538 0.000000 9.197574 2.425123 3.878792 4.549594 5.959634 1.579874 0.000000 6.739746 2.441670 2.851145 3.407587 4.262478 1.549125 2.647569 0.000000 8.916036 2.425616 1.460830 2.453707 3.618692 1.557196 2.558500 2.507998 0.000000 10.657522 3.072441 4.263591 4.908366 6.448679 2.574982 1.545904 3.967842 2.840516 0.000000 9.307062 2.758186 5.072900 5.465016 7.077097 2.578655 1.544282 3.334198 3.904525 2.475243 0.000000 9.004374 3.777481 4.486704 5.445459 6.373819 2.568779 1.540424 2.981036 3.224894 2.502805 2.509309 0.000000 6.073458 3.062814 4.299594 4.592004 5.510312 2.649179 3.281516 1.538688 3.951102 4.773577 3.267791 3.562441 0.000000 4.563012 4.321370 4.977686 5.193813 5.624908 3.932953 4.723956 2.508518 4.984943 6.213097 4.758287 4.785013 1.511047 0.000000 8.025249 4.240215 1.341903 2.205152 1.328283 3.592153 4.899472 3.476389 2.537990 5.363224 6.155429 5.181589 4.902789 5.248243 0.000000 4.026990 4.664557 5.153665 5.049319 5.384857 4.592615 5.657368 3.264131 5.496819 7.049915 5.690274 5.947417 2.529560 1.400159 5.345207 0.000000 4.028676 5.512860 5.888188 6.306506 6.408415 4.878136 5.439757 3.406646 5.833958 6.961671 5.514580 5.108501 2.534425 1.398454 5.954845 2.401689 0.000000 8.108052 4.119472 2.101087 1.323955 1.358015 4.191809 5.715958 4.159870 3.501527 6.152008 6.653507 6.440669 5.285477 5.547980 2.103124 5.170242 6.570658 0.000000 2.734511 6.020842 6.167944 6.049708 5.977236 5.898532 6.974779 4.496068 6.670890 8.379470 7.038073 7.127201 3.818108 2.435704 6.116891 1.392913 2.787479 5.911734 0.000000 2.734487 6.707446 6.800288 7.143376 6.922337 6.126995 6.799255 4.602738 6.955063 8.306177 6.897220 6.437965 3.822854 2.435779 6.661602 2.787227 1.394985 7.180474 2.425894 0.000000 1.770764 6.902239 6.905544 7.013466 6.712189 6.540835 7.448364 5.028960 7.303265 8.918273 7.539792 7.317653 4.302764 2.792249 6.719059 2.396237 2.396705 6.871990 1.391310 1.389799 0.000000 6.692377 3.380264 3.090647 3.970036 4.346345 2.173133 2.928497 1.094139 2.705307 4.206159 3.841379 2.696770 2.165732 2.813036 3.391679 3.747678 3.277795 4.573273 4.789392 4.428526 5.052408 0.000000 6.362752 2.650334 2.395654 2.709160 3.390169 2.135613 3.547028 1.093072 2.651216 4.692419 4.248384 3.995588 2.125014 2.591957 2.867877 2.875076 3.626637 3.239319 4.021221 4.594870 4.736374 1.746330 0.000000 9.929257 2.595886 2.060377 2.711140 4.169032 2.179402 2.825480 3.452505 1.087626 2.522183 4.093495 3.727306 4.782680 5.922177 3.212715 6.382630 6.837332 3.866550 7.597472 7.988152 8.305995 3.746500 3.592956 0.000000 9.046701 3.376100 2.057196 3.314789 3.913231 2.200085 2.767020 2.845274 1.088691 3.017046 4.271444 2.895964 4.312566 5.263801 2.635298 5.936266 5.879195 4.145395 7.027955 6.980199 7.475287 2.604329 3.135781 1.773012 0.000000 10.929547 3.668104 4.032864 4.871573 6.149134 2.934988 2.211161 4.255804 2.626940 1.093035 3.452539 2.707689 5.307528 6.646973 4.984195 7.477002 7.314901 6.024055 8.747403 8.609233 9.235315 4.287563 4.890795 2.233675 2.511207 0.000000 11.347025 3.954423 5.346774 5.991718 7.526613 3.515053 2.167983 4.793335 3.910065 1.093694 2.601829 2.786207 5.392161 6.859802 6.414674 7.794496 7.512588 7.241555 9.128685 8.888438 9.596926 4.974007 5.619882 3.592191 3.969129 1.757061 0.000000 10.977201 2.746140 4.235253 4.599463 6.404648 2.767911 2.195929 4.293045 2.980712 1.093185 2.800540 3.470111 5.080451 6.526583 5.468237 7.187835 7.443636 5.901016 8.546739 8.766687 9.236873 4.746498 4.847181 2.377434 3.470022 1.775310 1.765570 0.000000 8.440345 3.058622 5.343496 5.694021 7.162528 2.860029 2.212308 3.088440 4.351969 3.460744 1.088155 2.807445 2.552651 3.955546 6.315624 4.948163 4.655919 6.771768 6.251584 6.022483 6.687481 3.615570 4.018269 4.752617 4.703617 4.350660 3.633013 3.807670 0.000000 9.721848 2.456127 5.182738 5.322933 7.182826 2.848460 2.191085 3.786325 4.121348 2.708692 1.091157 3.473128 3.717149 5.191499 6.387058 5.908705 6.133964 6.563367 7.289595 7.477043 7.959498 4.499355 4.514530 4.116132 4.709426 3.768486 2.891430 2.588948 1.764083 0.000000 10.102104 3.791129 5.970426 6.452875 8.024913 3.519854 2.161011 4.279119 4.689547 2.678073 1.094467 2.698562 4.169954 5.611477 7.025386 6.640277 6.202161 7.658572 7.954579 7.590880 8.350098 4.618643 5.253795 4.785695 4.898565 3.635881 2.338391 3.149822 1.758582 1.766832 0.000000 9.892118 4.576008 5.463515 6.415214 7.402105 3.514655 2.165417 4.044673 4.118928 2.657837 2.762553 1.094070 4.461237 5.697263 6.180364 6.911740 5.924071 7.458256 8.087956 7.254824 8.217280 3.768338 5.074629 4.433918 3.743309 2.882455 2.495756 3.705750 3.181876 3.741687 2.496435 0.000000 8.131749 4.069661 4.839216 5.745323 6.521997 2.891642 2.198794 2.740461 3.785321 3.472513 2.738081 1.092211 2.957326 4.021314 5.409047 5.297620 4.167155 6.632816 6.401886 5.494816 6.464409 2.358931 3.804158 4.475516 3.500847 3.767057 3.737655 4.345979 2.592422 3.772785 2.998707 1.762230 0.000000 9.096184 4.164565 4.097538 5.243252 5.869113 2.795275 2.201261 3.148788 2.912612 2.825856 3.484081 1.093806 4.071354 5.128878 4.596803 6.227441 5.380611 6.127021 7.326525 6.615480 7.475618 2.594349 4.006544 3.476983 2.246410 2.593789 3.267470 3.795816 3.810691 4.348434 3.727780 1.762037 1.769657 0.000000 6.533902 2.669775 4.551065 4.558642 5.825444 2.801237 3.447386 2.159242 4.218618 4.818043 3.098020 4.113809 1.092929 2.141930 5.342428 2.702483 3.351320 5.343810 4.065811 4.529092 4.792019 3.058132 2.540778 4.876743 4.799634 5.503603 5.418838 4.913448 2.394644 3.238131 4.074487 4.934266 3.671761 4.740746 0.000000 6.522999 3.611887 5.007211 5.459780 6.378210 3.026022 3.114997 2.179100 4.392706 4.654746 2.894314 3.095878 1.090453 2.131675 5.622445 3.383360 2.640226 6.232976 4.548163 4.022211 4.780763 2.467807 3.036490 5.179924 4.586037 5.240053 5.078960 5.126866 2.027227 3.578523 3.586504 3.828685 2.303382 3.779571 1.761805 0.000000 8.446424 0.971335 2.535557 2.075308 4.145627 1.970560 3.260988 2.685004 2.462394 3.800660 3.724074 4.510066 3.445367 4.461482 3.754273 4.541883 5.720688 3.266079 5.821590 6.791634 6.814462 3.627744 2.483926 2.634860 3.513179 4.219718 4.762936 3.385037 3.950329 3.393263 4.760587 5.383227 4.774760 4.730670 3.062880 4.196758 0.000000 8.128094 4.882905 2.129166 3.232788 2.156256 3.959595 5.045068 3.749473 2.869352 5.510890 6.405638 5.011389 5.189488 5.491423 1.078834 5.773756 5.968137 3.160361 6.474160 6.649877 6.868252 3.339741 3.352340 3.609414 2.528899 4.996193 6.492771 5.804343 6.560414 6.795038 7.175831 5.960481 5.223630 4.254401 5.802985 5.760851 4.558810 0.000000 4.875902 4.120501 4.811063 4.448720 5.083882 4.354352 5.546671 3.287466 5.236263 6.819602 5.546540 6.108202 2.728978 2.153652 5.162842 1.085356 3.388316 4.613166 2.141438 3.872557 3.377515 4.016818 2.738755 6.003205 5.854059 7.289270 7.614606 6.794819 4.917640 5.571020 6.568410 7.085346 5.615079 6.414249 2.531071 3.723793 3.867004 5.774339 0.000000 4.877011 5.694550 6.137166 6.732305 6.887420 4.880251 5.145802 3.538975 5.854400 6.658357 5.222203 4.557035 2.739246 2.152988 6.244169 3.389113 1.085319 7.119072 3.872761 2.142579 3.377216 3.202501 4.030900 6.842022 5.753018 6.992035 7.092958 7.272770 4.380371 5.992342 5.754843 5.251859 3.526325 4.858975 3.665513 2.425201 6.049101 6.119520 4.290910 0.000000 8.275220 4.731456 3.141593 2.104545 2.153584 5.041341 6.581713 4.975386 4.485573 7.010519 7.384515 7.400403 5.924579 6.070190 3.146298 5.463278 7.151413 1.079377 6.084799 7.650893 7.159378 5.486532 3.993996 4.757405 5.197481 6.952186 8.090940 6.650749 7.462009 7.182812 8.420853 8.417680 7.556690 7.152001 5.850044 6.934565 3.796705 4.174986 4.783241 7.806932 0.000000 2.871971 6.539636 6.603378 6.294269 6.156470 6.580507 7.764610 5.271143 7.267543 9.105937 7.822647 8.039000 4.685950 3.417507 6.513510 2.157342 3.870571 6.000334 1.083101 3.405656 2.153859 5.648049 4.644339 8.139048 7.707332 9.471798 9.901165 9.173706 7.075544 7.962331 8.783122 9.023750 7.374414 8.217191 4.775262 5.497513 6.211785 6.972040 2.472862 4.955841 5.982572 0.000000 2.873002 7.631518 7.623754 8.072859 7.713115 6.939719 7.482857 5.431070 7.724269 8.985291 7.596393 6.931671 4.692232 3.417245 7.399109 3.870362 2.159007 8.088505 3.406094 1.083141 2.152784 5.098866 5.506325 8.775933 7.629137 9.243847 9.505113 9.533499 6.713611 8.263876 8.192311 7.665963 5.937406 7.067170 5.463770 4.714938 7.762345 7.258326 4.955683 2.473513 8.596219 4.298141 0.000000 C16H22ClN3O 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 0 285.6436999999998 AuxInfo=1/0/N:10,11,12,16,17,19,20,13,8,9,18,15,14,21,7,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:43ClONN2N2CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s3s6;s7;s7;s7;s8;s13;s3s5;s14;s14;s4s5;s16;s17;s1s19s20;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4003599 0.1511411 0.1215540 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 602 RedAO= T EigKep= 1.21D-06 NBF= 602 NBsUse= 601 1.00D-06 EigRej= 6.80D-07 NBFU= 601 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= 617 617 617 617 617 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1322.95699225347 -1322.95699225 1 1.318006831545e+03 -6.740304157715e+03 2.278627265998e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605235525 LenY= 6604846773 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 5.0830 243.92 0.0100 0.000 81 84 0.33823 82 83 0.59286 82 84 -0.13944 -1322.77019613 2 Singlet-A 5.5847 222.01 0.2244 0.000 81 83 -0.25297 82 83 0.16574 82 84 0.62929 3 Singlet-A 5.7322 216.29 0.0114 0.000 82 85 0.68149 82 86 0.13029 4 Singlet-A 5.7985 213.82 0.0003 0.000 82 85 -0.14257 82 86 0.49964 82 87 -0.43430 82 88 -0.10918 5 Singlet-A 6.0570 204.70 0.0064 0.000 82 86 0.36446 82 87 0.49780 82 88 -0.31474 6 Singlet-A 6.1739 200.82 0.0345 0.000 80 83 0.62627 81 84 0.24031 82 83 -0.16730 7 Singlet-A 6.2566 198.16 0.0852 0.000 78 85 -0.18200 80 84 0.53004 80 85 0.31099 81 83 -0.22670 8 Singlet-A 6.2952 196.95 0.0753 0.000 77 85 -0.12382 78 85 -0.31731 79 85 0.12799 80 84 -0.32496 80 85 0.45375 81 83 0.16227 9 Singlet-A 6.3581 195.00 0.1969 0.000 78 85 0.18091 80 83 -0.25846 81 84 0.43493 81 85 0.16071 81 86 0.11227 82 83 -0.21736 82 86 -0.10248 82 88 -0.22317 10 Singlet-A 6.3666 194.74 0.0607 0.000 78 85 0.15278 80 84 0.11616 81 83 0.12160 81 85 0.12225 82 86 0.25461 82 87 0.12630 82 88 0.51635 82 92 -0.14658 PT64507.600S Sat Aug 28 15:13:51 2021 GINC-COPERNICIO PAULAPLA 28-Aug-2021 0 Electronic spectrum tebuconazole CONF100 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1322.9569923 RMSD=3.953e-09 PG=C01 [X(C16H22Cl1N3O1)] 0 5.3850310723 2.0943890784 -1.1546593467 0 -2.2480349167 -0.4887825092 1.8708250658 0 -1.3539614473 -2.7340786796 0.1017055704 0 -0.8798224708 -2.9880505744 1.3517540831 0 0.4514431636 -3.9387886691 -0.1982098429 0 -2.3147914436 -0.4323321276 0.4323909367 0 -3.5796368843 0.4424646206 0.0705923691 0 -0.9642566284 0.0810811756 -0.1264036978 0 -2.5243679712 -1.8823683647 -0.09517941 0 -4.8851508056 -0.3530004554 0.3001324014 0 -3.6680995065 1.6964245704 0.9675675577 0 -3.5344990727 0.8866211566 -1.4037191102 0 -0.4728093945 1.4684806614 0.3221078434 0 0.9840233755 1.6583596802 -0.031230656 0 -0.5442269322 -3.3024798132 -0.8049113553 0 1.9906431383 1.1270289579 0.7841521113 0 1.3632085158 2.3246996624 -1.2007965435 0 0.2030743697 -3.7128859112 1.117649111 0 3.3371451741 1.2552489064 0.4514400867 0 2.7053508408 2.4642503806 -1.5545791938 0 3.6768497474 1.9244758741 -0.7200881713 0 -0.9823249046 0.0351436231 -1.2194282858 0 -0.2024771229 -0.6352479143 0.1919828467 0 -3.3504567865 -2.3499297103 0.4357575739 0 -2.7383276459 -1.8872921718 -1.1626277117 0 -5.0256987576 -1.1533577627 -0.4308936033 0 -5.7402628999 0.3217820808 0.2020550546 0 -4.9181942476 -0.7870901399 1.302892765 0 -2.8030102802 2.350334941 0.8775554422 0 -3.7799705839 1.4253491596 2.018580181 0 -4.5483426656 2.277248394 0.6748659181 0 -4.4693960461 1.3943943186 -1.6589126832 0 -2.7186947605 1.5862870035 -1.5982825219 0 -3.4268744676 0.0402827246 -2.0882183784 0 -0.6038005382 1.561937199 1.4031266115 0 -1.0580992274 2.2580290179 -0.1502651539 0 -1.6610134076 -1.2232380307 2.1146959558 0 -0.7147242922 -3.2301235091 -1.8677270288 0 1.7208730953 0.6048029152 1.6965676214 0 0.6019676893 2.7460389006 -1.8495661576 0 0.8226582311 -4.0881303147 1.9178761045 0 4.1069347454 0.8437866897 1.0927124847 0 2.9866018993 2.9852463361 -2.4615832086 Gaussian 16 28-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C16H22ClN3O)] 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 0 285.6436999999998 AuxInfo=1/0/N:10,11,12,16,17,19,20,13,8,9,18,15,14,21,7,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:43ClONN2N2CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s3s6;s7;s7;s7;s8;s13;s3s5;s14;s14;s4s5;s16;s17;s1s19s20;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/tebuconazole/octanol/CONF100/ #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 tebuconazole CONF100 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 35 16 14 14 14 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 1 1 1 1 1 34.9688527 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 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 1 1 1 1 1 14.2400000 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 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 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 1151 A 1025 A 1025 1477 1151 82 82 1820.7693871262 43 43 43 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 -0.0513930429 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.607556 0.000000 8.384902 2.995080 0.000000 8.447585 2.896167 1.360857 0.000000 7.852026 4.844650 2.191064 2.253566 0.000000 8.257743 1.441088 2.516065 3.071817 4.510538 0.000000 9.197574 2.425123 3.878792 4.549594 5.959634 1.579874 0.000000 6.739746 2.441670 2.851145 3.407587 4.262478 1.549125 2.647569 0.000000 8.916036 2.425616 1.460830 2.453707 3.618692 1.557196 2.558500 2.507998 0.000000 10.657522 3.072441 4.263591 4.908366 6.448679 2.574982 1.545904 3.967842 2.840516 0.000000 9.307062 2.758186 5.072900 5.465016 7.077097 2.578655 1.544282 3.334198 3.904525 2.475243 0.000000 9.004374 3.777481 4.486704 5.445459 6.373819 2.568779 1.540424 2.981036 3.224894 2.502805 2.509309 0.000000 6.073458 3.062814 4.299594 4.592004 5.510312 2.649179 3.281516 1.538688 3.951102 4.773577 3.267791 3.562441 0.000000 4.563012 4.321370 4.977686 5.193813 5.624908 3.932953 4.723956 2.508518 4.984943 6.213097 4.758287 4.785013 1.511047 0.000000 8.025249 4.240215 1.341903 2.205152 1.328283 3.592153 4.899472 3.476389 2.537990 5.363224 6.155429 5.181589 4.902789 5.248243 0.000000 4.026990 4.664557 5.153665 5.049319 5.384857 4.592615 5.657368 3.264131 5.496819 7.049915 5.690274 5.947417 2.529560 1.400159 5.345207 0.000000 4.028676 5.512860 5.888188 6.306506 6.408415 4.878136 5.439757 3.406646 5.833958 6.961671 5.514580 5.108501 2.534425 1.398454 5.954845 2.401689 0.000000 8.108052 4.119472 2.101087 1.323955 1.358015 4.191809 5.715958 4.159870 3.501527 6.152008 6.653507 6.440669 5.285477 5.547980 2.103124 5.170242 6.570658 0.000000 2.734511 6.020842 6.167944 6.049708 5.977236 5.898532 6.974779 4.496068 6.670890 8.379470 7.038073 7.127201 3.818108 2.435704 6.116891 1.392913 2.787479 5.911734 0.000000 2.734487 6.707446 6.800288 7.143376 6.922337 6.126995 6.799255 4.602738 6.955063 8.306177 6.897220 6.437965 3.822854 2.435779 6.661602 2.787227 1.394985 7.180474 2.425894 0.000000 1.770764 6.902239 6.905544 7.013466 6.712189 6.540835 7.448364 5.028960 7.303265 8.918273 7.539792 7.317653 4.302764 2.792249 6.719059 2.396237 2.396705 6.871990 1.391310 1.389799 0.000000 6.692377 3.380264 3.090647 3.970036 4.346345 2.173133 2.928497 1.094139 2.705307 4.206159 3.841379 2.696770 2.165732 2.813036 3.391679 3.747678 3.277795 4.573273 4.789392 4.428526 5.052408 0.000000 6.362752 2.650334 2.395654 2.709160 3.390169 2.135613 3.547028 1.093072 2.651216 4.692419 4.248384 3.995588 2.125014 2.591957 2.867877 2.875076 3.626637 3.239319 4.021221 4.594870 4.736374 1.746330 0.000000 9.929257 2.595886 2.060377 2.711140 4.169032 2.179402 2.825480 3.452505 1.087626 2.522183 4.093495 3.727306 4.782680 5.922177 3.212715 6.382630 6.837332 3.866550 7.597472 7.988152 8.305995 3.746500 3.592956 0.000000 9.046701 3.376100 2.057196 3.314789 3.913231 2.200085 2.767020 2.845274 1.088691 3.017046 4.271444 2.895964 4.312566 5.263801 2.635298 5.936266 5.879195 4.145395 7.027955 6.980199 7.475287 2.604329 3.135781 1.773012 0.000000 10.929547 3.668104 4.032864 4.871573 6.149134 2.934988 2.211161 4.255804 2.626940 1.093035 3.452539 2.707689 5.307528 6.646973 4.984195 7.477002 7.314901 6.024055 8.747403 8.609233 9.235315 4.287563 4.890795 2.233675 2.511207 0.000000 11.347025 3.954423 5.346774 5.991718 7.526613 3.515053 2.167983 4.793335 3.910065 1.093694 2.601829 2.786207 5.392161 6.859802 6.414674 7.794496 7.512588 7.241555 9.128685 8.888438 9.596926 4.974007 5.619882 3.592191 3.969129 1.757061 0.000000 10.977201 2.746140 4.235253 4.599463 6.404648 2.767911 2.195929 4.293045 2.980712 1.093185 2.800540 3.470111 5.080451 6.526583 5.468237 7.187835 7.443636 5.901016 8.546739 8.766687 9.236873 4.746498 4.847181 2.377434 3.470022 1.775310 1.765570 0.000000 8.440345 3.058622 5.343496 5.694021 7.162528 2.860029 2.212308 3.088440 4.351969 3.460744 1.088155 2.807445 2.552651 3.955546 6.315624 4.948163 4.655919 6.771768 6.251584 6.022483 6.687481 3.615570 4.018269 4.752617 4.703617 4.350660 3.633013 3.807670 0.000000 9.721848 2.456127 5.182738 5.322933 7.182826 2.848460 2.191085 3.786325 4.121348 2.708692 1.091157 3.473128 3.717149 5.191499 6.387058 5.908705 6.133964 6.563367 7.289595 7.477043 7.959498 4.499355 4.514530 4.116132 4.709426 3.768486 2.891430 2.588948 1.764083 0.000000 10.102104 3.791129 5.970426 6.452875 8.024913 3.519854 2.161011 4.279119 4.689547 2.678073 1.094467 2.698562 4.169954 5.611477 7.025386 6.640277 6.202161 7.658572 7.954579 7.590880 8.350098 4.618643 5.253795 4.785695 4.898565 3.635881 2.338391 3.149822 1.758582 1.766832 0.000000 9.892118 4.576008 5.463515 6.415214 7.402105 3.514655 2.165417 4.044673 4.118928 2.657837 2.762553 1.094070 4.461237 5.697263 6.180364 6.911740 5.924071 7.458256 8.087956 7.254824 8.217280 3.768338 5.074629 4.433918 3.743309 2.882455 2.495756 3.705750 3.181876 3.741687 2.496435 0.000000 8.131749 4.069661 4.839216 5.745323 6.521997 2.891642 2.198794 2.740461 3.785321 3.472513 2.738081 1.092211 2.957326 4.021314 5.409047 5.297620 4.167155 6.632816 6.401886 5.494816 6.464409 2.358931 3.804158 4.475516 3.500847 3.767057 3.737655 4.345979 2.592422 3.772785 2.998707 1.762230 0.000000 9.096184 4.164565 4.097538 5.243252 5.869113 2.795275 2.201261 3.148788 2.912612 2.825856 3.484081 1.093806 4.071354 5.128878 4.596803 6.227441 5.380611 6.127021 7.326525 6.615480 7.475618 2.594349 4.006544 3.476983 2.246410 2.593789 3.267470 3.795816 3.810691 4.348434 3.727780 1.762037 1.769657 0.000000 6.533902 2.669775 4.551065 4.558642 5.825444 2.801237 3.447386 2.159242 4.218618 4.818043 3.098020 4.113809 1.092929 2.141930 5.342428 2.702483 3.351320 5.343810 4.065811 4.529092 4.792019 3.058132 2.540778 4.876743 4.799634 5.503603 5.418838 4.913448 2.394644 3.238131 4.074487 4.934266 3.671761 4.740746 0.000000 6.522999 3.611887 5.007211 5.459780 6.378210 3.026022 3.114997 2.179100 4.392706 4.654746 2.894314 3.095878 1.090453 2.131675 5.622445 3.383360 2.640226 6.232976 4.548163 4.022211 4.780763 2.467807 3.036490 5.179924 4.586037 5.240053 5.078960 5.126866 2.027227 3.578523 3.586504 3.828685 2.303382 3.779571 1.761805 0.000000 8.446424 0.971335 2.535557 2.075308 4.145627 1.970560 3.260988 2.685004 2.462394 3.800660 3.724074 4.510066 3.445367 4.461482 3.754273 4.541883 5.720688 3.266079 5.821590 6.791634 6.814462 3.627744 2.483926 2.634860 3.513179 4.219718 4.762936 3.385037 3.950329 3.393263 4.760587 5.383227 4.774760 4.730670 3.062880 4.196758 0.000000 8.128094 4.882905 2.129166 3.232788 2.156256 3.959595 5.045068 3.749473 2.869352 5.510890 6.405638 5.011389 5.189488 5.491423 1.078834 5.773756 5.968137 3.160361 6.474160 6.649877 6.868252 3.339741 3.352340 3.609414 2.528899 4.996193 6.492771 5.804343 6.560414 6.795038 7.175831 5.960481 5.223630 4.254401 5.802985 5.760851 4.558810 0.000000 4.875902 4.120501 4.811063 4.448720 5.083882 4.354352 5.546671 3.287466 5.236263 6.819602 5.546540 6.108202 2.728978 2.153652 5.162842 1.085356 3.388316 4.613166 2.141438 3.872557 3.377515 4.016818 2.738755 6.003205 5.854059 7.289270 7.614606 6.794819 4.917640 5.571020 6.568410 7.085346 5.615079 6.414249 2.531071 3.723793 3.867004 5.774339 0.000000 4.877011 5.694550 6.137166 6.732305 6.887420 4.880251 5.145802 3.538975 5.854400 6.658357 5.222203 4.557035 2.739246 2.152988 6.244169 3.389113 1.085319 7.119072 3.872761 2.142579 3.377216 3.202501 4.030900 6.842022 5.753018 6.992035 7.092958 7.272770 4.380371 5.992342 5.754843 5.251859 3.526325 4.858975 3.665513 2.425201 6.049101 6.119520 4.290910 0.000000 8.275220 4.731456 3.141593 2.104545 2.153584 5.041341 6.581713 4.975386 4.485573 7.010519 7.384515 7.400403 5.924579 6.070190 3.146298 5.463278 7.151413 1.079377 6.084799 7.650893 7.159378 5.486532 3.993996 4.757405 5.197481 6.952186 8.090940 6.650749 7.462009 7.182812 8.420853 8.417680 7.556690 7.152001 5.850044 6.934565 3.796705 4.174986 4.783241 7.806932 0.000000 2.871971 6.539636 6.603378 6.294269 6.156470 6.580507 7.764610 5.271143 7.267543 9.105937 7.822647 8.039000 4.685950 3.417507 6.513510 2.157342 3.870571 6.000334 1.083101 3.405656 2.153859 5.648049 4.644339 8.139048 7.707332 9.471798 9.901165 9.173706 7.075544 7.962331 8.783122 9.023750 7.374414 8.217191 4.775262 5.497513 6.211785 6.972040 2.472862 4.955841 5.982572 0.000000 2.873002 7.631518 7.623754 8.072859 7.713115 6.939719 7.482857 5.431070 7.724269 8.985291 7.596393 6.931671 4.692232 3.417245 7.399109 3.870362 2.159007 8.088505 3.406094 1.083141 2.152784 5.098866 5.506325 8.775933 7.629137 9.243847 9.505113 9.533499 6.713611 8.263876 8.192311 7.665963 5.937406 7.067170 5.463770 4.714938 7.762345 7.258326 4.955683 2.473513 8.596219 4.298141 0.000000 C16H22ClN3O 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 0 285.6436999999998 AuxInfo=1/0/N:10,11,12,16,17,19,20,13,8,9,18,15,14,21,7,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:43ClONN2N2CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s3s6;s7;s7;s7;s8;s13;s3s5;s14;s14;s4s5;s16;s17;s1s19s20;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4003599 0.1511411 0.1215540 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= 1025 RedAO= T EigKep= 1.17D-06 NBF= 1025 NBsUse= 1022 1.00D-06 EigRej= 9.14D-07 NBFU= 1022 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1135 1135 1135 1135 1135 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1322.96298840050 -1323.01710669117 -0.054118290672 -1323.01706259421 0.000044096958 -1323.01737927128 -0.000316677068 -1323.01741068558 -0.000031414304 -1323.01741436233 -0.000003676745 -1323.01741471532 -0.000000352994 -1323.01741474307 -0.000000027746 -1323.01741474735 -0.000000004282 -1323.01741474753 -0.000000000184 -1323.01741474753 0.000000000002 -1323.01741474750 0.000000000034 -1323.01741475 12 1.317745917520e+03 -6.740397183891e+03 2.278920783705e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6603350057 LenY= 6602024105 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. PT52066.200S Sat Aug 28 16:08:15 2021 GINC-COPERNICIO PAULAPLA 28-Aug-2021 0 Single Point tebuconazoleCONF100 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1323.0174147 RMSD=3.407e-09 Dipole=-2.0196468,0.1720737,-1.0399463 Quadrupole=-4.3418206,-2.632501,6.9743216,0.1266076,12.1445434,-1.2491681 PG=C01 [X(C16H22Cl1N3O1)] 0 5.3850310723 2.0943890784 -1.1546593467 0 -2.2480349167 -0.4887825092 1.8708250658 0 -1.3539614473 -2.7340786796 0.1017055704 0 -0.8798224708 -2.9880505744 1.3517540831 0 0.4514431636 -3.9387886691 -0.1982098429 0 -2.3147914436 -0.4323321276 0.4323909367 0 -3.5796368843 0.4424646206 0.0705923691 0 -0.9642566284 0.0810811756 -0.1264036978 0 -2.5243679712 -1.8823683647 -0.09517941 0 -4.8851508056 -0.3530004554 0.3001324014 0 -3.6680995065 1.6964245704 0.9675675577 0 -3.5344990727 0.8866211566 -1.4037191102 0 -0.4728093945 1.4684806614 0.3221078434 0 0.9840233755 1.6583596802 -0.031230656 0 -0.5442269322 -3.3024798132 -0.8049113553 0 1.9906431383 1.1270289579 0.7841521113 0 1.3632085158 2.3246996624 -1.2007965435 0 0.2030743697 -3.7128859112 1.117649111 0 3.3371451741 1.2552489064 0.4514400867 0 2.7053508408 2.4642503806 -1.5545791938 0 3.6768497474 1.9244758741 -0.7200881713 0 -0.9823249046 0.0351436231 -1.2194282858 0 -0.2024771229 -0.6352479143 0.1919828467 0 -3.3504567865 -2.3499297103 0.4357575739 0 -2.7383276459 -1.8872921718 -1.1626277117 0 -5.0256987576 -1.1533577627 -0.4308936033 0 -5.7402628999 0.3217820808 0.2020550546 0 -4.9181942476 -0.7870901399 1.302892765 0 -2.8030102802 2.350334941 0.8775554422 0 -3.7799705839 1.4253491596 2.018580181 0 -4.5483426656 2.277248394 0.6748659181 0 -4.4693960461 1.3943943186 -1.6589126832 0 -2.7186947605 1.5862870035 -1.5982825219 0 -3.4268744676 0.0402827246 -2.0882183784 0 -0.6038005382 1.561937199 1.4031266115 0 -1.0580992274 2.2580290179 -0.1502651539 0 -1.6610134076 -1.2232380307 2.1146959558 0 -0.7147242922 -3.2301235091 -1.8677270288 0 1.7208730953 0.6048029152 1.6965676214 0 0.6019676893 2.7460389006 -1.8495661576 0 0.8226582311 -4.0881303147 1.9178761045 0 4.1069347454 0.8437866897 1.0927124847 0 2.9866018993 2.9852463361 -2.4615832086