Gaussian 16 GINC-BELVIS9 PAULAPLA Optimization oxpoconazole CONF314 octanol EM64L-G16RevC.01 6-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 49 49 96 96 702 (5D, 7F) 6-311+G(d,p) 141 141 C1[X(C19H24ClN3O2)] C1[X(C19H24ClN3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 337.67519999999973 0 1 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2932881/Gau-20605.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2932881/" chk=/home/paulapla/almacen/ADAMA/censo_results/oxpoconazole/octanol/CONF314/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 oxpoconazole CONF314 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 18 18 19 20 20 21 21 22 23 23 24 24 25 7 9 15 7 8 15 15 18 19 19 22 10 11 9 12 13 26 27 14 28 29 30 31 32 33 34 35 36 37 38 16 39 40 17 41 42 20 21 22 43 44 23 45 24 46 47 25 48 25 49 1.7344 1.4065 1.406 1.2124 1.496 1.4829 1.3354 1.434 1.3743 1.359 1.3012 1.3681 1.5339 1.5199 1.5272 1.5274 1.5215 1.0899 1.0974 1.5241 1.0904 1.0942 1.0873 1.09 1.0901 1.0879 1.0911 1.0911 1.091 1.0916 1.0875 1.53 1.0933 1.0927 1.5017 1.0932 1.0933 1.3923 1.3927 1.3609 1.0769 1.0792 1.3871 1.0836 1.3868 1.0837 1.0787 1.3855 1.0818 1.3859 1.0818 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 7 7 7 8 15 15 18 19 2 2 2 4 4 10 4 4 4 9 9 12 2 2 2 8 8 26 7 7 7 14 14 28 7 7 7 30 30 31 8 8 8 33 33 34 8 8 8 36 36 37 10 10 10 16 16 39 3 3 4 14 14 14 17 17 41 16 16 20 5 5 22 5 5 6 17 17 23 17 17 24 6 6 18 20 20 25 21 21 25 1 1 23 2 4 4 4 5 5 5 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 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 9 8 15 15 18 19 19 22 4 10 11 10 11 11 9 12 13 12 13 13 8 26 27 26 27 27 14 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 16 39 40 39 40 40 4 5 5 17 41 42 41 42 42 20 21 21 22 43 43 6 44 44 23 45 45 24 46 46 18 47 47 25 48 48 25 49 49 23 24 24 107.8193 110.4468 128.793 120.1665 126.6304 125.1085 106.948 105.7583 101.5301 110.5255 106.5216 110.9544 114.0494 112.5765 99.2411 111.4973 113.2909 110.0715 110.4654 111.6264 104.0985 108.9561 111.7676 112.5126 111.5358 107.9705 113.859 108.8971 109.6353 108.6673 109.4418 106.0398 112.7911 109.0469 111.381 106.9002 109.0804 107.4037 112.0303 111.4331 109.5877 108.3451 107.548 107.7273 111.4318 109.0054 112.6688 107.5339 108.5145 107.485 111.2937 110.4283 110.426 108.7355 109.2153 106.6115 125.5036 118.0755 116.4165 111.8378 109.4006 109.3442 109.7472 109.7707 106.5992 120.985 120.8562 118.1162 105.2484 122.7444 131.9683 111.5806 122.079 126.3227 121.3977 119.768 118.8339 121.4036 119.7623 118.8335 110.4213 121.9711 127.6058 119.0946 120.2473 120.6579 119.0869 120.256 120.6568 119.5458 119.5533 120.9007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 9 9 9 7 7 7 8 8 8 15 15 15 7 7 7 15 15 15 7 7 8 8 18 18 19 19 15 15 19 19 15 15 18 18 22 22 19 19 2 2 2 4 4 4 11 11 11 2 2 2 4 4 4 10 10 10 4 4 4 12 12 12 13 13 13 4 4 4 9 9 9 13 13 13 4 4 4 9 9 9 12 12 12 7 7 7 28 28 28 29 29 29 10 10 10 39 39 39 40 40 40 14 14 41 41 42 42 16 16 21 21 16 16 20 20 5 5 43 43 17 17 45 45 17 17 46 46 20 20 48 48 21 21 49 49 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 7 7 7 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 22 22 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 4 10 11 8 26 27 2 10 11 2 10 11 9 12 13 9 12 13 3 5 3 5 3 4 3 4 22 43 22 43 6 44 6 44 5 44 18 47 14 28 29 14 28 29 14 28 29 30 31 32 30 31 32 30 31 32 2 26 27 2 26 27 2 26 27 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 16 39 40 16 39 40 16 39 40 17 41 42 17 41 42 17 41 42 20 21 20 21 20 21 23 45 23 45 24 46 24 46 6 47 6 47 25 48 25 48 25 49 25 49 1 24 1 24 1 23 1 23 34.2687 -83.5133 153.895 -43.5013 -163.745 77.0183 -12.285 105.1867 -126.4182 158.7447 -83.7836 44.6114 -11.7313 104.2312 -128.8418 176.3493 -67.6882 59.2388 -167.1378 13.6384 3.1333 -176.0905 -97.9531 81.3308 67.2248 -113.4914 169.1081 -8.8739 1.7454 -176.2366 -169.8259 11.617 -2.2189 179.224 1.6976 -179.8198 -0.5351 179.0122 -57.0377 -178.4586 65.9335 -168.8719 69.7072 -45.9007 61.9433 -59.4776 -175.0854 165.6948 47.0975 -71.2606 -83.1631 158.2395 39.8815 44.4024 -74.195 167.4469 31.9336 149.7512 -88.7416 -85.1141 32.7035 154.2107 151.1629 -91.0195 30.4877 65.0768 -56.4975 -175.6339 174.2039 52.6296 -66.5068 -62.751 175.6748 56.5384 44.9974 163.5204 -77.2545 -65.323 53.2 172.4251 171.8565 -69.6206 49.6046 178.8648 -60.2688 57.3926 -59.5867 61.2797 178.9411 55.7879 176.6543 -65.6843 179.7977 57.9929 -58.4065 57.9432 -63.8616 179.7389 -58.0269 -179.8317 63.7689 -90.8274 86.7551 30.778 -151.6395 147.6225 -34.795 177.8085 -2.4078 0.1615 179.9452 -177.7965 2.4783 -0.1463 -179.8715 -0.7797 179.705 176.9373 -2.578 -0.1033 179.7319 -179.889 -0.0538 0.0733 -179.7486 179.801 -0.021 179.8539 0.0259 0.0194 -179.8086 -179.8392 -0.0112 -0.018 179.81 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 727 A 702 A 1109 727 2333.8939246526 49 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= 702 RedAO= T EigKep= 1.26D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 6.80D-07 NBFU= 701 Berny optimization. local minimum Step number 16 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00101 0.00295 0.00369 0.00377 0.00405 0.00486 0.00525 0.00549 0.00821 0.00954 0.01563 0.01609 0.01621 0.02196 0.02221 0.02228 0.02250 0.02260 0.02269 0.02271 0.02274 0.02279 0.02416 0.02473 0.02528 0.03567 0.03778 0.04242 0.04322 0.04456 0.04798 0.04846 0.04924 0.05049 0.05176 0.05457 0.05508 0.05541 0.05555 0.05640 0.05751 0.05764 0.05842 0.05995 0.06020 0.07672 0.08205 0.08368 0.08889 0.08931 0.09302 0.10235 0.11236 0.12118 0.12335 0.12659 0.12839 0.14740 0.15831 0.15874 0.15984 0.15991 0.15995 0.15998 0.16000 0.16000 0.16001 0.16002 0.16004 0.16011 0.16040 0.16085 0.16247 0.16346 0.18061 0.19732 0.21681 0.21943 0.22004 0.22117 0.22379 0.23226 0.23359 0.23578 0.24894 0.25004 0.25120 0.25221 0.27214 0.27400 0.28974 0.29590 0.29767 0.29993 0.30259 0.30562 0.31096 0.31627 0.32784 0.33781 0.34075 0.34399 0.34440 0.34446 0.34540 0.34621 0.34647 0.34690 0.34697 0.34747 0.34808 0.34846 0.34997 0.35067 0.35195 0.35284 0.35553 0.35567 0.35629 0.35777 0.35829 0.36118 0.36324 0.36549 0.40168 0.40677 0.42266 0.43137 0.43237 0.45183 0.47016 0.47421 0.47875 0.47965 0.49406 0.50782 0.54433 0.58263 0.64322 0.73266 0.98474 -6.57945930e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 D1 D2 D3 D4 D5 D6 D7 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1.89147 1.94316 1.92827 1.90559 1.90194 1.89137 1.89246 1.93423 1.90004 1.94802 1.88931 1.90086 1.88996 1.94762 1.92528 1.91793 1.89926 1.90705 1.86470 2.19001 2.05846 2.03471 1.95538 1.90647 1.90489 1.91367 1.91344 1.86790 2.11013 2.10922 2.06295 1.83960 2.12923 2.31357 1.94537 2.12563 2.21191 2.11866 2.08807 2.07645 2.11882 2.08794 2.07643 1.92665 2.12587 2.23062 2.07334 2.10589 2.10395 2.07325 2.10636 2.10357 2.08216 2.08168 2.11934 0.61808 -1.42382 2.70440 -0.75786 -2.85074 1.34379 -0.25356 1.79000 -2.23808 2.73285 -1.50677 0.74833 -0.16650 1.85484 -2.22499 3.11410 -1.14775 1.05561 -2.94580 0.19484 0.02738 -3.11516 -1.79066 1.35181 1.15159 -1.98912 2.99600 -0.10820 0.02573 -3.07847 -3.01126 0.15409 -0.03444 3.13090 0.02778 -3.13901 -0.01070 3.12094 -0.96553 -3.08950 1.17381 -2.90547 1.25374 -0.76614 1.11538 -1.00860 -3.02847 2.92495 0.84780 -1.21710 -1.42668 2.77935 0.71446 0.80178 -1.27537 2.94292 0.53377 2.57461 -1.55916 -1.49398 0.54686 2.69626 2.60802 -1.63433 0.51508 1.09708 -1.01881 -3.09855 3.00305 0.88716 -1.19258 -1.10869 3.05861 0.97886 0.84879 2.92482 -1.27315 -1.08717 0.98885 3.07407 3.03622 -1.17095 0.91428 3.09800 -1.07175 0.97974 -1.07150 1.04194 3.09342 0.96663 3.08007 -1.15163 3.13927 1.01537 -1.02140 1.01075 -1.11314 3.13327 -1.01935 3.13994 1.10316 -1.55804 1.53744 0.56172 -2.62599 2.60754 -0.58016 3.09791 -0.04605 0.00124 3.14046 -3.09809 0.04616 -0.00139 -3.14033 -0.00973 -3.14062 3.08880 -0.04209 -0.00137 3.13817 -3.14061 -0.00106 0.00167 -3.13758 3.14063 0.00137 3.14013 0.00166 0.00058 -3.13789 -3.14028 -0.00181 -0.00102 3.13746 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.000941 0.000214 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.019893e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 18 18 19 20 20 21 21 22 23 23 24 24 25 7 9 15 7 8 15 15 18 19 19 22 10 11 9 12 13 26 27 14 28 29 30 31 32 33 34 35 36 37 38 16 39 40 17 41 42 20 21 22 43 44 23 45 24 46 47 25 48 25 49 1.7707 1.4277 1.4264 1.2248 1.5165 1.5049 1.341 1.4494 1.3855 1.3692 1.314 1.3827 1.54 1.5221 1.5359 1.5346 1.5279 1.0891 1.0955 1.5309 1.0901 1.0938 1.0888 1.0912 1.0908 1.0895 1.0928 1.0933 1.0929 1.094 1.0895 1.5397 1.0944 1.0939 1.5097 1.095 1.0952 1.3994 1.3995 1.3675 1.0764 1.0789 1.394 1.0853 1.3939 1.0853 1.0792 1.3905 1.0831 1.3906 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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 7 7 7 8 15 15 18 19 2 2 2 4 4 10 4 4 4 9 9 12 2 2 2 8 8 26 7 7 7 14 14 28 7 7 7 30 30 31 8 8 8 33 33 34 8 8 8 36 36 37 10 10 10 16 16 39 3 3 4 14 14 14 17 17 41 16 16 20 5 5 22 5 5 6 17 17 23 17 17 24 6 6 18 20 20 25 21 21 25 1 1 23 2 4 4 4 5 5 5 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 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 9 8 15 15 18 19 19 22 4 10 11 10 11 11 9 12 13 12 13 13 8 26 27 26 27 27 14 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 16 39 40 39 40 40 4 5 5 17 41 42 41 42 42 20 21 21 22 43 43 6 44 44 23 45 45 24 46 46 18 47 47 25 48 48 25 49 49 23 24 24 107.6373 110.2107 129.1258 120.0816 127.6193 124.5874 107.0192 105.6953 101.2048 110.5385 106.2659 110.4104 114.1926 113.4232 99.7494 110.5191 112.45 110.0335 111.2321 112.2037 104.3589 108.1015 110.9375 112.4659 111.6821 109.1736 113.737 108.2532 108.8355 109.3094 109.6634 106.8038 112.0622 107.97 110.409 108.1589 109.755 108.3735 111.3347 110.4806 109.1831 108.9742 108.3667 108.4303 110.8224 108.8636 111.6144 108.2495 108.9111 108.2875 111.5901 110.3101 109.8896 108.8193 109.2658 106.84 125.4775 117.9413 116.5812 112.0354 109.2324 109.1412 109.6456 109.6322 107.0227 120.902 120.8489 118.1981 105.4019 121.9951 132.5584 111.4611 121.7893 126.7335 121.3904 119.6374 118.972 121.3996 119.6297 118.9705 110.3881 121.8032 127.8058 118.7941 120.659 120.5468 118.7887 120.6858 120.5254 119.2993 119.2716 121.4289 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 9 9 9 7 7 7 8 8 8 15 15 15 7 7 7 15 15 15 7 7 8 8 18 18 19 19 15 15 19 19 15 15 18 18 22 22 19 19 2 2 2 4 4 4 11 11 11 2 2 2 4 4 4 10 10 10 4 4 4 12 12 12 13 13 13 4 4 4 9 9 9 13 13 13 4 4 4 9 9 9 12 12 12 7 7 7 28 28 28 29 29 29 10 10 10 39 39 39 40 40 40 14 14 41 41 42 42 16 16 21 21 16 16 20 20 5 5 43 43 17 17 45 45 17 17 46 46 20 20 48 48 21 21 49 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 7 7 7 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 22 22 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 4 10 11 8 26 27 2 10 11 2 10 11 9 12 13 9 12 13 3 5 3 5 3 4 3 4 22 43 22 43 6 44 6 44 5 44 18 47 14 28 29 14 28 29 14 28 29 30 31 32 30 31 32 30 31 32 2 26 27 2 26 27 2 26 27 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 16 39 40 16 39 40 16 39 40 17 41 42 17 41 42 17 41 42 20 21 20 21 20 21 23 45 23 45 24 46 24 46 6 47 6 47 25 48 25 48 25 49 25 49 1 24 1 24 1 23 1 35.405 -81.587 154.942 -43.4222 -163.3344 76.994 -14.5143 102.5714 -128.2192 156.5871 -86.3272 42.8822 -9.5532 106.2603 -127.4954 178.4181 -65.7684 60.476 -168.7767 11.159 1.5659 -178.4984 -102.6132 77.4461 65.9746 -113.9661 171.6646 -6.1883 1.4731 -176.3797 -172.5438 8.8222 -1.9774 179.3886 1.5985 -179.8502 -0.621 178.8143 -55.3211 -177.0162 67.2531 -166.4713 71.8336 -43.8971 63.9062 -57.7889 -173.5196 167.5864 48.5757 -69.7348 -81.7432 159.2461 40.9356 45.9391 -73.0716 168.6179 30.5917 147.5227 -89.3247 -85.5896 31.3414 154.494 149.437 -93.6321 29.5206 62.849 -58.3825 -177.5436 172.0526 50.8211 -68.34 -63.533 175.2355 56.0744 48.6193 167.5659 -72.9588 -62.303 56.6436 176.1189 173.9496 -67.1038 52.3715 177.4964 -61.4133 56.1289 -61.3969 59.6933 177.2356 55.3787 176.469 -65.9888 179.8753 58.1843 -58.5136 57.9212 -63.7697 179.5323 -58.3958 179.9132 63.2153 -89.2632 88.0945 32.1905 -150.4518 149.408 -33.2343 177.4973 -2.6386 0.0712 179.9353 -177.5076 2.6444 -0.0801 -179.9281 -0.5522 -179.9448 176.9755 -2.4171 -0.0786 179.8042 -179.9435 -0.0608 0.096 -179.77 179.9449 0.079 179.9161 0.0947 0.0332 -179.7882 -179.9247 -0.1033 -0.0585 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0596787467 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.034979 0.000000 12.646756 4.439915 0.000000 10.539390 2.248824 2.265742 0.000000 11.151670 4.218945 2.272140 2.354472 0.000000 11.637160 5.973535 4.128859 4.457848 2.200215 0.000000 9.141161 1.406477 3.665820 1.495963 2.927467 4.637646 0.000000 11.061528 2.314187 2.800943 1.482920 3.737524 5.875142 2.446813 0.000000 9.840521 1.406028 4.218452 2.293220 4.608455 6.635242 2.272754 1.527225 0.000000 8.210161 2.417432 4.469530 2.496415 3.357267 4.879838 1.533919 3.404742 3.009909 0.000000 9.157503 2.346085 4.211306 2.530060 3.010912 4.084202 1.519904 3.616880 3.544907 2.540304 0.000000 12.080138 3.052093 3.074545 2.488373 4.404112 6.358827 3.397686 1.527385 2.503282 4.672691 4.107676 0.000000 11.798841 3.614639 3.008903 2.509665 4.343457 6.538063 3.629361 1.521536 2.504482 4.134356 4.939724 2.522099 0.000000 6.711011 2.944171 5.941786 3.863525 4.677931 5.847702 2.562588 4.602200 3.783423 1.524056 3.089729 5.763845 5.414140 0.000000 11.468764 3.533783 1.212368 1.335395 1.434000 3.566885 2.554279 2.443886 3.582625 3.333696 3.109217 3.077486 3.037905 4.780311 0.000000 6.021720 4.351286 6.910507 5.008198 5.545423 6.541953 3.910190 5.731529 4.942360 2.521348 4.495867 7.040016 6.252872 1.529991 5.788803 0.000000 4.520654 5.295353 8.315253 6.319986 6.889092 7.697786 5.072911 6.972537 5.994093 3.859849 5.437372 8.194002 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3.117369 4.096676 2.159741 3.634711 3.785115 3.492569 1.090777 3.732354 5.042293 4.165580 3.082929 5.617382 6.560416 4.094801 3.182991 6.972308 7.346456 4.565237 8.048844 8.378268 8.678127 4.351230 4.567353 3.707027 4.288386 1.782708 1.769444 0.000000 12.974626 3.950704 2.456338 2.784745 4.170898 6.013736 3.990512 2.181371 3.471276 5.229191 4.576821 1.089484 2.836051 6.462329 2.848644 7.694089 8.934897 5.389214 4.717189 9.803610 9.421974 6.350734 10.990711 10.648228 11.359333 3.670287 4.314742 5.605849 5.171071 5.191722 5.377853 4.021724 0.000000 11.770622 2.787785 3.612723 2.738056 4.509438 6.241098 3.278653 2.173195 2.689313 4.710472 3.678269 1.092849 3.486772 5.624496 3.391394 7.021151 8.065049 5.709007 4.984127 8.888706 8.460006 6.614228 9.955432 9.570744 10.249923 2.663014 3.758718 5.307413 4.858545 4.560136 4.203459 3.076123 1.776387 0.000000 12.532297 3.670196 3.942445 3.438567 5.447692 7.427213 4.291019 2.157060 2.811540 5.436787 5.123082 1.093344 2.746619 6.429179 4.072469 7.642698 8.743777 6.533863 6.159391 9.755598 8.970259 7.622591 10.838795 10.130452 10.991761 2.514589 3.640275 6.102346 5.219857 5.964761 5.664449 4.708004 1.770043 1.773481 0.000000 11.195020 3.812614 3.412680 2.702827 4.349342 6.535158 3.616529 2.171718 2.801369 3.643443 5.047238 3.490077 1.092946 4.896472 3.240172 5.481330 6.851054 4.671547 5.642461 7.980422 7.227176 6.031805 9.236006 8.586777 9.484843 3.548014 2.473395 4.050671 2.822091 5.446762 5.735219 5.337328 3.801376 4.321703 3.775797 0.000000 12.017817 4.067208 4.002762 3.442653 5.456050 7.667898 4.393308 2.147622 2.726641 4.841522 5.742190 2.829319 1.093993 5.935238 4.098530 6.715799 7.943577 6.091988 6.587309 9.131282 8.110912 7.405099 10.291954 9.389024 10.388375 2.921922 2.719371 5.456635 4.136975 6.381501 6.344618 5.781172 3.270444 3.786113 2.593888 1.772066 0.000000 12.710717 4.464687 2.497646 2.899034 4.299748 6.440528 4.270599 2.178978 3.485183 4.803233 5.438049 2.753765 1.089485 6.183170 2.953455 6.988815 8.375946 4.988328 5.373774 9.418962 8.816858 6.237032 10.691402 10.159475 11.006454 4.002712 3.667310 5.094564 4.248869 5.853554 6.280614 5.382350 2.612688 3.785333 3.006684 1.775769 1.769687 0.000000 6.579749 3.313849 6.319686 4.278666 4.837845 5.705241 2.839096 5.162704 4.411190 2.168961 2.823973 6.181879 6.115496 1.094419 5.108591 2.157686 2.745739 4.698273 5.473596 3.128398 3.728691 5.249837 4.277949 4.739053 4.946317 5.158632 4.327811 2.490892 3.068818 2.897633 2.354219 3.874941 6.815530 5.860474 6.915969 5.745719 6.745298 6.864130 0.000000 6.591562 2.595718 6.347273 4.106411 5.446704 6.825340 2.791832 4.485668 3.347795 2.163218 3.461986 5.587965 5.318255 1.093866 5.248221 2.163021 2.756141 5.480652 6.327774 3.752321 3.123467 6.349106 4.760931 4.277805 4.958263 3.945742 3.044265 3.058392 2.532683 3.960217 3.055911 4.361695 6.411362 5.383360 6.092376 4.958107 5.709868 6.247454 1.757248 0.000000 6.536656 4.945152 6.902608 5.199254 5.402366 6.251704 4.215733 6.085119 5.528081 2.759226 4.698836 7.437135 6.491118 2.163447 5.795860 1.095019 2.142378 4.665305 6.294198 2.674217 3.376304 5.276810 4.048936 4.547935 4.794352 6.435974 5.004317 2.553190 3.043802 4.440490 4.641419 5.777730 7.958910 7.446286 8.131524 5.738310 7.156649 7.178467 2.504666 3.063344 0.000000 6.536190 4.499571 6.937811 5.066652 5.963298 7.297240 4.190246 5.529543 4.727729 2.760489 5.113392 6.958445 5.753882 2.162393 5.928781 1.095178 2.142327 5.461857 7.058883 3.373326 2.677642 6.380329 4.545614 4.050953 4.794050 5.515049 3.950803 3.116493 2.508613 5.202858 5.037162 6.121011 7.623894 7.083344 7.450067 4.957148 6.196850 6.599931 3.059071 2.506040 1.760863 0.000000 10.566978 4.921615 3.611995 3.304085 2.158330 3.316992 3.586844 4.554546 5.156102 3.078684 4.092133 5.680491 4.682805 4.334263 2.852378 4.666154 6.102920 1.076362 3.238211 6.612830 7.180290 2.240469 8.002175 8.481667 8.822650 6.233007 5.058319 2.195645 3.200613 3.553073 4.926313 4.678809 5.630833 5.985795 6.585888 4.129729 5.725981 4.741521 4.624604 5.200996 4.122821 4.769833 0.000000 12.510455 5.169814 3.116176 3.664782 2.143577 2.141544 4.148957 4.837743 5.774159 5.102779 3.505871 4.791077 5.730509 6.224226 2.778736 7.358435 8.547022 3.242761 1.078876 8.845885 9.564691 3.203976 10.064244 10.707695 10.916214 6.487683 6.446970 4.723735 5.703341 3.154585 4.465378 3.007176 4.342476 4.580975 5.859185 6.015844 6.694928 5.501094 6.000119 6.760618 7.118283 7.779200 4.217443 0.000000 4.876394 6.273169 8.794966 6.989170 6.999625 7.290018 5.706266 7.945113 7.202427 4.594419 5.620707 9.106299 8.632264 3.442846 7.601567 2.734676 2.153675 6.332087 7.539063 1.085280 3.388883 6.527368 2.141669 3.872559 3.377265 7.961611 6.845649 4.439099 5.198577 5.290699 5.156783 6.672391 9.683858 8.858460 9.831693 8.009048 9.268961 9.352486 3.017996 4.087828 2.476632 3.699951 6.087963 8.271150 0.000000 4.875952 5.366574 8.848123 6.729680 8.020465 9.351532 5.638859 6.865014 5.621764 4.582205 6.418486 8.108517 7.233638 3.423432 7.832488 2.733536 2.153696 7.723352 9.025204 3.388860 1.085323 8.593166 3.872443 2.141561 3.377187 6.020099 4.866522 5.234195 4.438322 6.755868 5.966515 7.354800 8.981344 8.073501 8.389422 6.608600 7.380647 8.236905 4.057492 2.997273 3.704504 2.483247 7.144727 9.594651 4.291477 0.000000 11.281061 6.771234 5.298275 5.347965 3.245763 2.156230 5.346059 6.802111 7.395806 5.033696 5.040393 7.615392 7.209137 5.874993 4.628707 6.164399 7.302867 2.200963 3.175394 7.289534 8.612028 1.079243 8.557328 9.719397 9.676074 8.428132 7.481098 3.991151 5.569697 4.047312 5.751578 5.498447 7.409766 7.659762 8.650867 6.811499 8.286685 7.139380 5.660968 6.883084 5.350375 6.638291 2.757928 4.193217 6.429175 8.883130 0.000000 2.873352 8.021191 11.097874 9.148049 9.354030 9.571818 7.751024 9.954049 8.980732 6.764984 7.575622 11.036678 10.706831 5.379965 9.888627 4.687944 3.417278 8.772110 9.817530 2.157797 3.870214 8.912756 1.083064 3.405824 2.153483 9.556399 8.610604 6.797052 7.321139 7.385113 6.868328 8.557814 11.725927 10.680115 11.666726 10.118624 11.214126 11.522202 4.922464 5.647906 4.748067 5.487238 8.551059 10.457790 2.472053 4.955491 8.781176 0.000000 2.872376 7.333373 11.140539 8.951509 10.142142 11.224460 7.701937 9.114292 7.769099 6.757074 8.186450 10.228172 9.613474 5.367948 10.067928 4.687520 3.417486 9.825563 11.002202 3.870363 2.157943 10.522765 3.405662 1.083055 2.153298 8.009070 7.136718 7.342214 6.801904 8.498559 7.496860 9.101273 11.152386 10.038150 10.478677 9.049290 9.709569 10.635626 5.621558 4.915770 5.490678 4.751494 9.334425 11.535095 4.955595 2.472340 10.712098 4.298206 0.000000 C19H24ClN3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3813379 0.0801184 0.0707266 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= 713 713 713 713 713 MxSgAt= 49 MxSgA2= 49. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2314.8049514898 49 49 49 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 -0.0591332320 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 727 A 702 A 702 1109 727 96 96 2320.2455106094 49 49 49 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 -0.0596468084 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 727 A 702 A 702 1109 727 96 96 2317.1013478821 49 49 49 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 -0.0594642431 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 727 A 702 A 702 1109 727 96 96 2316.3189790270 49 49 49 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 -0.0593680050 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 727 A 702 A 702 1109 727 96 96 2317.2539858869 49 49 49 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 -0.0594299609 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 727 A 702 A 702 1109 727 96 96 2317.5979240585 49 49 49 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 -0.0594757544 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 727 A 702 A 702 1109 727 96 96 2317.7479146785 49 49 49 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 -0.0595022953 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 727 A 702 A 702 1109 727 96 96 2317.7095450711 49 49 49 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 -0.0595014480 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 727 A 702 A 702 1109 727 96 96 2317.6966724450 49 49 49 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 -0.0595042270 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 727 A 702 A 702 1109 727 96 96 2317.7196151591 49 49 49 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 -0.0595043721 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 727 A 702 A 702 1109 727 96 96 2317.7221905216 49 49 49 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 -0.0595039070 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 727 A 702 A 702 1109 727 96 96 2317.7162173914 49 49 49 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 -0.0595037265 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 727 A 702 A 702 1109 727 96 96 2317.6997171727 49 49 49 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 -0.0595027902 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 727 A 702 A 702 1109 727 96 96 2317.6706566922 49 49 49 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 -0.0595011951 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 727 A 702 A 702 1109 727 96 96 2317.6625402711 49 49 49 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 -0.0595006293 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= 702 RedAO= T EigKep= 1.35D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 6.89D-07 NBFU= 701 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= 712 710 712 712 712 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.04301784781 -1513.30782326582 -0.264805418016 -1513.68979881895 -0.381975553121 -1513.29775851984 0.392040299105 -1513.73990086884 -0.442142348998 -1513.77529188797 -0.035391019133 -1513.77572126808 -0.000429380109 -1513.77573255265 -0.000011284571 -1513.77573570364 -0.000003150986 -1513.77573584217 -0.000000138527 -1513.77573585639 -0.000000014227 -1513.77573585787 -0.000000001479 -1513.77573585789 -0.000000000023 -1513.77573585815 -0.000000000252 -1513.77573585802 0.000000000127 -1513.77573585791 0.000000000112 -1513.77573586 16 1.508737805534e+03 -8.211895772603e+03 2.855551390028e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245650165 LenY= 4245120909 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. 4.97303399e-01 -2.10966521e+00 -9.12998040e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012011231 0.007821360 0.006000307 -0.003827517 0.009401328 0.011870658 0.018114893 -0.004990711 -0.005939672 0.001599368 -0.003819895 -0.001805404 0.000211989 0.002076564 -0.000080458 -0.005789968 -0.012793266 0.006843029 -0.010063669 -0.008077924 0.001384875 0.005107387 0.005496649 -0.002502761 0.005825609 0.010360360 -0.006745499 -0.002202949 -0.001564278 -0.004455117 -0.001616690 -0.002726921 0.005589465 0.004279306 -0.000734911 0.003944003 0.001563821 -0.000097672 -0.005182886 0.000491409 0.000632079 0.002593241 -0.007565431 0.004395226 0.002841889 -0.000530434 -0.000967644 -0.002953556 0.001203906 -0.001219757 -0.001954035 -0.004902485 0.003071268 -0.009305299 0.011630774 0.001621038 0.011784612 -0.000209282 -0.004801198 0.000508373 0.003238254 0.002738372 -0.002171526 -0.009844356 -0.004009325 -0.007981624 -0.003345521 -0.003287060 0.002227617 0.000616979 0.005093173 -0.000734432 0.006134048 -0.003933608 -0.002978695 -0.000087114 -0.000590813 0.001146278 -0.000962343 -0.001150186 0.000319029 0.000876021 -0.000496316 0.000877524 0.001423390 0.000567805 0.000740696 0.000035801 -0.000994170 -0.001879199 -0.000139283 0.002320050 -0.000763441 0.001857294 0.000340351 -0.001039691 -0.000367216 -0.002032538 -0.001061732 -0.001866681 0.000066359 0.000864090 0.000402247 0.001635308 -0.001033818 -0.001755789 -0.000456926 -0.000229283 0.000773293 0.001798914 0.000583809 0.000499531 -0.002083080 0.000759167 -0.000267262 -0.000418897 0.000560510 0.000953364 0.000821783 0.000212397 -0.000394149 -0.001334391 0.000014253 0.000664833 0.001018779 -0.000984647 0.000643052 0.000751356 0.000619569 0.000390634 0.000666119 -0.000414774 0.000277289 -0.001242891 -0.000055250 0.001053528 0.000360059 -0.000585589 -0.000445907 -0.000304620 -0.000274927 -0.001087929 -0.000048756 0.000628172 -0.000584815 0.001123455 0.000199749 0.018114893 0.004207313 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1513.77941796097 -1513.77942083392 -0.000002872947 -1513.77942085646 -0.000000022542 -1513.77942086389 -0.000000007432 -1513.77942086448 -0.000000000583 -1513.77942086485 -0.000000000380 -1513.77942086481 0.000000000044 -1513.77942086494 -0.000000000129 -1513.77942086482 0.000000000117 -1513.77942086 9 1.508075147342e+03 -8.178908926243e+03 2.839454480769e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245650165 LenY= 4245120909 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) PT207724.600S Mon Dec 6 08:09:23 2021 6.38693770e-01 -2.05897187e+00 -9.29857099e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1513.7794209 2.491E-9 5.958E-6 -4.4868898,-11.1727501,15.6596399,28.4592841,5.9705357,-4.2929721 C01 [X(C19H24Cl1N3O2)] 0.3803699 2.0983726 -0.9818758 -0.000003351 -0.000005838 -0.000001486 -0.000002485 -0.000017644 -0.000002345 0.000004273 -0.000001064 -0.000005466 -0.000017556 0.000013255 0.000014731 -0.000005546 0.000001861 -0.000007506 0.000005972 -0.000019576 -0.000010243 0.000015903 0.000008507 0.000004626 0.000011361 -0.000007364 -0.000006326 -0.000008094 0.000011501 0.000009815 -0.000019522 0.000003458 -0.000010715 -0.000006232 -0.000002758 0.000002283 0.000000595 0.000004785 0.000000860 0.000000151 0.000007650 0.000004801 0.000001647 -0.000006677 -0.000002845 0.000011472 -0.000002795 0.000009075 0.000005228 -0.000003341 0.000000778 0.000000310 -0.000000356 -0.000000500 0.000007057 0.000001755 -0.000018231 0.000003279 0.000005698 0.000011299 -0.000000485 -0.000004675 -0.000003591 -0.000002763 0.000002953 0.000001799 -0.000003335 0.000009588 0.000002680 0.000002440 -0.000004828 -0.000005986 0.000003517 -0.000007486 -0.000002942 -0.000006602 -0.000003074 0.000000672 -0.000002991 -0.000000666 0.000006545 0.000000926 0.000000426 0.000000691 0.000004288 0.000002754 -0.000000429 0.000003112 0.000003818 0.000002399 0.000002720 -0.000001576 -0.000005869 -0.000000737 -0.000000369 -0.000000446 -0.000000082 -0.000002857 0.000000514 -0.000001376 -0.000000215 0.000003845 -0.000001185 -0.000000853 0.000006668 -0.000003235 0.000004791 0.000006205 0.000001148 0.000005958 0.000002322 0.000002784 0.000005889 0.000005376 0.000001195 0.000003844 0.000005900 -0.000001512 -0.000000213 0.000001548 0.000000931 0.000000889 0.000001029 0.000000145 -0.000001065 -0.000002989 -0.000000089 0.000002469 -0.000001062 0.000002030 0.000001452 -0.000001050 -0.000000713 0.000000381 -0.000003831 -0.000001869 -0.000002747 -0.000003763 -0.000001956 0.000000239 0.000002233 0.000004604 0.000002084 -0.000008326 -0.000002792 -0.000006733 -0.000004125 -0.000002584 -0.000001234 0.000001377 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-BELVIS9 PAULAPLA Optimization oxpoconazole CONF314 octanol EM64L-G16RevC.01 141 C1[X(C19H24ClN3O2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization oxpoconazole CONF314 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/oxpoconazole/octanol/CONF314/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 18 18 19 20 20 21 21 22 23 23 24 24 25 7 9 15 7 8 15 15 18 19 19 22 10 11 9 12 13 26 27 14 28 29 30 31 32 33 34 35 36 37 38 16 39 40 17 41 42 20 21 22 43 44 23 45 24 46 47 25 48 25 49 1.7707 1.4277 1.4264 1.2248 1.5165 1.5049 1.341 1.4494 1.3855 1.3692 1.314 1.3827 1.54 1.5221 1.5359 1.5346 1.5279 1.0891 1.0955 1.5309 1.0901 1.0938 1.0888 1.0912 1.0908 1.0895 1.0928 1.0933 1.0929 1.094 1.0895 1.5397 1.0944 1.0939 1.5097 1.095 1.0952 1.3994 1.3995 1.3675 1.0764 1.0789 1.394 1.0853 1.3939 1.0853 1.0792 1.3905 1.0831 1.3906 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|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 7 7 7 8 15 15 18 19 2 2 2 4 4 10 4 4 4 9 9 12 2 2 2 8 8 26 7 7 7 14 14 28 7 7 7 30 30 31 8 8 8 33 33 34 8 8 8 36 36 37 10 10 10 16 16 39 3 3 4 14 14 14 17 17 41 16 16 20 5 5 22 5 5 6 17 17 23 17 17 24 6 6 18 20 20 25 21 21 25 1 1 23 2 4 4 4 5 5 5 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 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 9 8 15 15 18 19 19 22 4 10 11 10 11 11 9 12 13 12 13 13 8 26 27 26 27 27 14 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 16 39 40 39 40 40 4 5 5 17 41 42 41 42 42 20 21 21 22 43 43 6 44 44 23 45 45 24 46 46 18 47 47 25 48 48 25 49 49 23 24 24 107.6373 110.2107 129.1258 120.0816 127.6193 124.5874 107.0192 105.6953 101.2048 110.5385 106.2659 110.4104 114.1926 113.4232 99.7494 110.5191 112.45 110.0335 111.2321 112.2037 104.3589 108.1015 110.9375 112.4659 111.6821 109.1736 113.737 108.2532 108.8355 109.3094 109.6634 106.8038 112.0622 107.97 110.409 108.1589 109.755 108.3735 111.3347 110.4806 109.1831 108.9742 108.3667 108.4303 110.8224 108.8636 111.6144 108.2495 108.9111 108.2875 111.5901 110.3101 109.8896 108.8193 109.2658 106.84 125.4775 117.9413 116.5812 112.0354 109.2324 109.1412 109.6456 109.6322 107.0227 120.902 120.8489 118.1981 105.4019 121.9951 132.5584 111.4611 121.7893 126.7335 121.3904 119.6374 118.972 121.3996 119.6297 118.9705 110.3881 121.8032 127.8058 118.7941 120.659 120.5468 118.7887 120.6858 120.5254 119.2993 119.2716 121.4289 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 9 9 9 7 7 7 8 8 8 15 15 15 7 7 7 15 15 15 7 7 8 8 18 18 19 19 15 15 19 19 15 15 18 18 22 22 19 19 2 2 2 4 4 4 11 11 11 2 2 2 4 4 4 10 10 10 4 4 4 12 12 12 13 13 13 4 4 4 9 9 9 13 13 13 4 4 4 9 9 9 12 12 12 7 7 7 28 28 28 29 29 29 10 10 10 39 39 39 40 40 40 14 14 41 41 42 42 16 16 21 21 16 16 20 20 5 5 43 43 17 17 45 45 17 17 46 46 20 20 48 48 21 21 49 49 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 7 7 7 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 22 22 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 4 10 11 8 26 27 2 10 11 2 10 11 9 12 13 9 12 13 3 5 3 5 3 4 3 4 22 43 22 43 6 44 6 44 5 44 18 47 14 28 29 14 28 29 14 28 29 30 31 32 30 31 32 30 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55.3787 176.469 -65.9888 179.8753 58.1843 -58.5136 57.9212 -63.7697 179.5323 -58.3958 179.9132 63.2153 -89.2632 88.0945 32.1905 -150.4518 149.408 -33.2343 177.4973 -2.6386 0.0712 179.9353 -177.5076 2.6444 -0.0801 -179.9281 -0.5522 -179.9448 176.9755 -2.4171 -0.0786 179.8042 -179.9435 -0.0608 0.096 -179.77 179.9449 0.079 179.9161 0.0947 0.0332 -179.7882 -179.9247 -0.1033 -0.0585 179.763 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00103 0.00145 0.00207 0.00244 0.00292 0.00331 0.00369 0.00479 0.00495 0.00680 0.01153 0.01309 0.01424 0.01559 0.01718 0.01726 0.01989 0.02017 0.02232 0.02238 0.02567 0.02622 0.02674 0.02867 0.02906 0.03707 0.03767 0.03872 0.03903 0.03989 0.04342 0.04368 0.04371 0.04482 0.04496 0.04528 0.04618 0.04633 0.04651 0.04676 0.04916 0.05336 0.05623 0.06104 0.06258 0.06608 0.06989 0.07394 0.07809 0.07899 0.09047 0.09455 0.09930 0.10018 0.10320 0.10605 0.11225 0.11515 0.11705 0.11855 0.12074 0.12126 0.12326 0.12413 0.12451 0.12573 0.12994 0.13638 0.14215 0.14572 0.14772 0.14829 0.15058 0.15185 0.15550 0.17021 0.17134 0.17916 0.18329 0.18666 0.18929 0.19332 0.20057 0.20225 0.20638 0.22082 0.22759 0.23350 0.23923 0.24256 0.24796 0.24933 0.26295 0.27263 0.27516 0.27679 0.28227 0.29269 0.29607 0.30462 0.31312 0.32189 0.32547 0.32623 0.32799 0.33027 0.33280 0.33313 0.33439 0.33449 0.33678 0.33744 0.33798 0.34021 0.34160 0.34398 0.34637 0.34693 0.34723 0.34775 0.35152 0.35289 0.35536 0.35542 0.35930 0.36086 0.36917 0.37103 0.37606 0.40021 0.41000 0.41700 0.43186 0.46012 0.46130 0.46208 0.50177 0.51580 0.57041 0.74511 0.77464 Angle between quadratic step and forces= 74.47 degrees. 1 2 0.00030182 0.00000005 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 3.34619 2.69793 2.69553 2.31448 2.86579 2.84384 2.53411 2.73898 2.61817 2.58735 2.48304 2.61285 2.91025 2.87633 2.90239 2.89991 2.88738 2.05816 2.07025 2.89293 2.06000 2.06697 2.05749 2.06211 2.06127 2.05883 2.06519 2.06612 2.06537 2.06735 2.05883 2.90962 2.06815 2.06711 2.85289 2.06929 2.06959 2.64453 2.64467 2.58422 2.03403 2.03878 2.63430 2.05088 2.63404 2.05096 2.03947 2.62774 2.04669 2.62783 2.04668 1.87863 1.92354 2.25367 2.09582 2.22738 2.17446 1.86784 1.84473 1.76636 1.92926 1.85469 1.92702 1.99304 1.97961 1.74096 1.92892 1.96262 1.92045 1.94137 1.95832 1.82141 1.88673 1.93622 1.96290 1.94922 1.90544 1.98508 1.88937 1.89954 1.90781 1.91399 1.86408 1.95585 1.88443 1.92700 1.88773 1.91559 1.89147 1.94316 1.92825 1.90561 1.90196 1.89136 1.89247 1.93422 1.90003 1.94804 1.88931 1.90086 1.88997 1.94761 1.92527 1.91794 1.89925 1.90705 1.86471 2.19000 2.05846 2.03473 1.95539 1.90646 1.90487 1.91368 1.91344 1.86790 2.11014 2.10921 2.06295 1.83961 2.12922 2.31358 1.94536 2.12562 2.21192 2.11866 2.08807 2.07645 2.11882 2.08793 2.07643 1.92664 2.12587 2.23063 2.07335 2.10590 2.10394 2.07325 2.10636 2.10356 2.08217 2.08168 2.11933 0.61793 -1.42396 2.70425 -0.75786 -2.85072 1.34380 -0.25332 1.79021 -2.23785 2.73296 -1.50669 0.74844 -0.16674 1.85459 -2.22521 3.11398 -1.14787 1.05551 -2.94571 0.19476 0.02733 -3.11539 -1.79094 1.35169 1.15147 -1.98908 2.99611 -0.10801 0.02571 -3.07841 -3.01146 0.15398 -0.03451 3.13092 0.02790 -3.13898 -0.01084 3.12090 -0.96553 -3.08952 1.17379 -2.90547 1.25373 -0.76615 1.11537 -1.00861 -3.02849 2.92493 0.84781 -1.21710 -1.42669 2.77937 0.71446 0.80179 -1.27534 2.94294 0.53393 2.57476 -1.55901 -1.49382 0.54701 2.69643 2.60817 -1.63419 0.51523 1.09692 -1.01897 -3.09872 3.00288 0.88700 -1.19276 -1.10886 3.05844 0.97868 0.84857 2.92458 -1.27337 -1.08739 0.98862 3.07385 3.03599 -1.17118 0.91406 3.09790 -1.07186 0.97963 -1.07158 1.04185 3.09334 0.96654 3.07996 -1.15172 3.13942 1.01551 -1.02126 1.01092 -1.11299 3.13343 -1.01920 3.14008 1.10331 -1.55794 1.53754 0.56183 -2.62588 2.60766 -0.58005 3.09791 -0.04605 0.00124 3.14046 -3.09809 0.04615 -0.00140 -3.14034 -0.00964 -3.14063 3.08880 -0.04219 -0.00137 3.13818 -3.14061 -0.00106 0.00168 -3.13758 3.14063 0.00138 3.14013 0.00165 0.00058 -3.13790 -3.14028 -0.00180 -0.00102 3.13746 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -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 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0.00023 0.00021 0.00025 0.00028 0.00027 -0.00014 -0.00013 -0.00014 -0.00018 -0.00017 -0.00019 -0.00017 -0.00015 -0.00017 -0.00043 -0.00043 -0.00044 -0.00044 -0.00044 -0.00044 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00010 -0.00001 0.00005 0.00014 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00006 -0.00001 0.00000 -0.00007 0.00002 0.00002 0.00003 0.00000 0.00001 0.00002 0.00001 0.00006 0.00001 0.00007 -0.00001 -0.00001 -0.00001 0.00000 -0.00004 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00009 0.00004 0.00001 -0.00001 -0.00001 0.00002 -0.00000 -0.00000 0.00001 -0.00002 -0.00001 0.00003 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00004 0.00002 -0.00002 -0.00003 -0.00001 0.00005 0.00000 0.00002 -0.00003 -0.00001 -0.00000 0.00005 -0.00000 -0.00000 -0.00000 0.00001 -0.00002 -0.00002 0.00004 -0.00001 0.00001 0.00001 -0.00004 0.00000 0.00001 -0.00000 -0.00000 0.00003 -0.00002 0.00000 0.00000 -0.00002 0.00003 -0.00000 -0.00003 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00014 0.00013 0.00015 0.00003 0.00002 -0.00000 -0.00025 -0.00022 -0.00025 -0.00002 0.00000 -0.00002 0.00026 0.00026 0.00026 0.00005 0.00006 0.00006 -0.00013 0.00003 0.00012 0.00027 0.00042 0.00028 0.00015 0.00001 -0.00019 -0.00031 0.00004 -0.00009 0.00027 0.00020 0.00003 -0.00003 -0.00009 -0.00002 0.00012 0.00003 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00001 -0.00001 -0.00001 -0.00003 -0.00007 -0.00006 -0.00003 -0.00007 -0.00006 -0.00005 -0.00008 -0.00007 -0.00018 -0.00019 -0.00019 -0.00021 -0.00022 -0.00022 -0.00020 -0.00021 -0.00020 0.00018 0.00019 0.00021 0.00018 0.00019 0.00021 0.00017 0.00019 0.00020 0.00030 0.00032 0.00031 0.00032 0.00034 0.00032 0.00033 0.00035 0.00033 0.00022 0.00025 0.00024 0.00020 0.00023 0.00021 0.00025 0.00028 0.00027 -0.00014 -0.00013 -0.00014 -0.00018 -0.00017 -0.00019 -0.00017 -0.00015 -0.00017 -0.00043 -0.00043 -0.00044 -0.00044 -0.00044 -0.00044 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00010 -0.00001 0.00005 0.00014 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 3.34618 2.69786 2.69553 2.31448 2.86572 2.84386 2.53412 2.73901 2.61817 2.58736 2.48306 2.61286 2.91031 2.87634 2.90246 2.89989 2.88737 2.05815 2.07025 2.89289 2.05999 2.06697 2.05748 2.06211 2.06128 2.05883 2.06519 2.06612 2.06537 2.06735 2.05883 2.90961 2.06816 2.06712 2.85289 2.06929 2.06959 2.64453 2.64468 2.58422 2.03402 2.03878 2.63430 2.05088 2.63402 2.05096 2.03947 2.62773 2.04670 2.62785 2.04668 1.87863 1.92356 2.25367 2.09583 2.22729 2.17450 1.86784 1.84472 1.76635 1.92928 1.85469 1.92702 1.99305 1.97958 1.74095 1.92895 1.96262 1.92045 1.94137 1.95831 1.82141 1.88672 1.93624 1.96291 1.94918 1.90546 1.98506 1.88934 1.89952 1.90786 1.91399 1.86410 1.95583 1.88442 1.92700 1.88778 1.91558 1.89147 1.94315 1.92827 1.90558 1.90194 1.89139 1.89246 1.93423 1.90004 1.94800 1.88931 1.90087 1.88997 1.94761 1.92531 1.91791 1.89926 1.90705 1.86469 2.19002 2.05846 2.03470 1.95537 1.90647 1.90489 1.91366 1.91344 1.86790 2.11013 2.10922 2.06295 1.83960 2.12923 2.31358 1.94536 2.12562 2.21192 2.11866 2.08808 2.07644 2.11882 2.08794 2.07642 1.92665 2.12587 2.23061 2.07335 2.10589 2.10394 2.07326 2.10636 2.10356 2.08217 2.08168 2.11932 0.61807 -1.42383 2.70440 -0.75783 -2.85070 1.34380 -0.25357 1.78998 -2.23809 2.73294 -1.50669 0.74842 -0.16648 1.85485 -2.22495 3.11404 -1.14782 1.05557 -2.94584 0.19479 0.02745 -3.11511 -1.79052 1.35197 1.15162 -1.98908 2.99593 -0.10832 0.02575 -3.07849 -3.01119 0.15418 -0.03448 3.13089 0.02781 -3.13900 -0.01072 3.12093 -0.96553 -3.08953 1.17378 -2.90547 1.25371 -0.76617 1.11538 -1.00862 -3.02850 2.92490 0.84774 -1.21716 -1.42672 2.77930 0.71440 0.80174 -1.27542 2.94286 0.53374 2.57456 -1.55920 -1.49403 0.54679 2.69621 2.60797 -1.63439 0.51503 1.09710 -1.01877 -3.09851 3.00307 0.88719 -1.19255 -1.10869 3.05862 0.97888 0.84887 2.92490 -1.27306 -1.08707 0.98896 3.07418 3.03632 -1.17083 0.91439 3.09812 -1.07162 0.97987 -1.07138 1.04207 3.09356 0.96679 3.08024 -1.15146 3.13927 1.01538 -1.02140 1.01073 -1.11316 3.13324 -1.01937 3.13993 1.10314 -1.55837 1.53711 0.56139 -2.62631 2.60722 -0.58048 3.09791 -0.04605 0.00124 3.14046 -3.09809 0.04616 -0.00140 -3.14033 -0.00974 -3.14064 3.08885 -0.04205 -0.00137 3.13818 -3.14061 -0.00106 0.00168 -3.13758 3.14063 0.00137 3.14014 0.00166 0.00059 -3.13789 -3.14029 -0.00181 -0.00103 3.13745 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.001139 0.000302 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.233293e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 18 18 19 20 20 21 21 22 23 23 24 24 25 7 9 15 7 8 15 15 18 19 19 22 10 11 9 12 13 26 27 14 28 29 30 31 32 33 34 35 36 37 38 16 39 40 17 41 42 20 21 22 43 44 23 45 24 46 47 25 48 25 49 1.7707 1.4277 1.4264 1.2248 1.5165 1.5049 1.341 1.4494 1.3855 1.3692 1.314 1.3827 1.54 1.5221 1.5359 1.5346 1.5279 1.0891 1.0955 1.5309 1.0901 1.0938 1.0888 1.0912 1.0908 1.0895 1.0928 1.0933 1.0929 1.094 1.0895 1.5397 1.0944 1.0939 1.5097 1.095 1.0952 1.3994 1.3995 1.3675 1.0764 1.0789 1.394 1.0853 1.3939 1.0853 1.0792 1.3905 1.0831 1.3906 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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 7 7 7 8 15 15 18 19 2 2 2 4 4 10 4 4 4 9 9 12 2 2 2 8 8 26 7 7 7 14 14 28 7 7 7 30 30 31 8 8 8 33 33 34 8 8 8 36 36 37 10 10 10 16 16 39 3 3 4 14 14 14 17 17 41 16 16 20 5 5 22 5 5 6 17 17 23 17 17 24 6 6 18 20 20 25 21 21 25 1 1 23 2 4 4 4 5 5 5 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 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 9 8 15 15 18 19 19 22 4 10 11 10 11 11 9 12 13 12 13 13 8 26 27 26 27 27 14 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 16 39 40 39 40 40 4 5 5 17 41 42 41 42 42 20 21 21 22 43 43 6 44 44 23 45 45 24 46 46 18 47 47 25 48 48 25 49 49 23 24 24 107.6373 110.2107 129.1258 120.0816 127.6193 124.5874 107.0192 105.6953 101.2048 110.5385 106.2659 110.4104 114.1926 113.4232 99.7494 110.5191 112.45 110.0335 111.2321 112.2037 104.3589 108.1015 110.9375 112.4659 111.6821 109.1736 113.737 108.2532 108.8355 109.3094 109.6634 106.8038 112.0622 107.97 110.409 108.1589 109.755 108.3735 111.3347 110.4806 109.1831 108.9742 108.3667 108.4303 110.8224 108.8636 111.6144 108.2495 108.9111 108.2875 111.5901 110.3101 109.8896 108.8193 109.2658 106.84 125.4775 117.9413 116.5812 112.0354 109.2324 109.1412 109.6456 109.6322 107.0227 120.902 120.8489 118.1981 105.4019 121.9951 132.5584 111.4611 121.7893 126.7335 121.3904 119.6374 118.972 121.3996 119.6297 118.9705 110.3881 121.8032 127.8058 118.7941 120.659 120.5468 118.7887 120.6858 120.5254 119.2993 119.2716 121.4289 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 9 9 9 7 7 7 8 8 8 15 15 15 7 7 7 15 15 15 7 7 8 8 18 18 19 19 15 15 19 19 15 15 18 18 22 22 19 19 2 2 2 4 4 4 11 11 11 2 2 2 4 4 4 10 10 10 4 4 4 12 12 12 13 13 13 4 4 4 9 9 9 13 13 13 4 4 4 9 9 9 12 12 12 7 7 7 28 28 28 29 29 29 10 10 10 39 39 39 40 40 40 14 14 41 41 42 42 16 16 21 21 16 16 20 20 5 5 43 43 17 17 45 45 17 17 46 46 20 20 48 48 21 21 49 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 7 7 7 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 22 22 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 4 10 11 8 26 27 2 10 11 2 10 11 9 12 13 9 12 13 3 5 3 5 3 4 3 4 22 43 22 43 6 44 6 44 5 44 18 47 14 28 29 14 28 29 14 28 29 30 31 32 30 31 32 30 31 32 2 26 27 2 26 27 2 26 27 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 16 39 40 16 39 40 16 39 40 17 41 42 17 41 42 17 41 42 20 21 20 21 20 21 23 45 23 45 24 46 24 46 6 47 6 47 25 48 25 48 25 49 25 49 1 24 1 24 1 23 1 35.405 -81.587 154.942 -43.4222 -163.3344 76.994 -14.5143 102.5714 -128.2192 156.5871 -86.3272 42.8822 -9.5532 106.2603 -127.4954 178.4181 -65.7684 60.476 -168.7767 11.159 1.5659 -178.4984 -102.6132 77.4461 65.9746 -113.9661 171.6646 -6.1883 1.4731 -176.3797 -172.5438 8.8222 -1.9774 179.3886 1.5985 -179.8502 -0.621 178.8143 -55.3211 -177.0162 67.2531 -166.4713 71.8336 -43.8971 63.9062 -57.7889 -173.5196 167.5864 48.5757 -69.7348 -81.7432 159.2461 40.9356 45.9391 -73.0716 168.6179 30.5917 147.5227 -89.3247 -85.5896 31.3414 154.494 149.437 -93.6321 29.5206 62.849 -58.3825 -177.5436 172.0526 50.8211 -68.34 -63.533 175.2355 56.0744 48.6193 167.5659 -72.9588 -62.303 56.6436 176.1189 173.9496 -67.1038 52.3715 177.4964 -61.4133 56.1289 -61.3969 59.6933 177.2356 55.3787 176.469 -65.9888 179.8753 58.1843 -58.5136 57.9212 -63.7697 179.5323 -58.3958 179.9132 63.2153 -89.2632 88.0945 32.1905 -150.4518 149.408 -33.2343 177.4973 -2.6386 0.0712 179.9353 -177.5076 2.6444 -0.0801 -179.9281 -0.5522 -179.9448 176.9755 -2.4171 -0.0786 179.8042 -179.9435 -0.0608 0.096 -179.77 179.9449 0.079 179.9161 0.0947 0.0332 -179.7882 -179.9247 -0.1033 -0.0585 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 727 A 702 A 702 1109 727 96 96 2317.6625402711 49 49 49 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 -0.0595006293 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 9.056638 0.000000 12.754329 4.476728 0.000000 10.605570 2.275852 2.281398 0.000000 11.339880 4.253434 2.294433 2.374544 0.000000 11.925105 5.991678 4.173938 4.484747 2.217555 0.000000 9.199156 1.427682 3.705869 1.516509 2.958699 4.665243 0.000000 11.067958 2.340983 2.822813 1.504897 3.778798 5.919677 2.478182 0.000000 9.817792 1.426415 4.252507 2.325177 4.665257 6.687768 2.303692 1.535880 0.000000 8.272721 2.439827 4.507679 2.510077 3.447750 5.005772 1.540039 3.404092 3.019082 0.000000 9.263210 2.360585 4.260829 2.551162 2.999798 4.045399 1.522089 3.663979 3.578855 2.559708 0.000000 12.119550 3.084707 3.060198 2.497710 4.399592 6.343257 3.438639 1.534565 2.515676 4.689681 4.174789 0.000000 11.754180 3.646267 3.025364 2.521005 4.389379 6.602542 3.645556 1.527935 2.528482 4.101251 4.970511 2.541969 0.000000 6.765455 2.946133 5.990474 3.881611 4.785199 6.007298 2.571641 4.589630 3.760566 1.530871 3.133321 5.779801 5.363983 0.000000 11.581514 3.561979 1.224771 1.340992 1.449405 3.599457 2.581589 2.466984 3.617866 3.373702 3.132439 3.068225 3.057149 4.831160 0.000000 6.072420 4.360019 6.968738 5.033304 5.697796 6.789213 3.931147 5.708862 4.911769 2.539470 4.554750 7.045357 6.177050 1.539706 5.857186 0.000000 4.563527 5.300037 8.383182 6.351910 7.047351 7.956270 5.099462 6.951351 5.955786 3.885146 5.508767 8.204263 7.503758 2.528641 7.242776 1.509684 0.000000 10.903934 4.921539 3.335384 3.233012 1.385475 2.258154 3.518422 4.638554 5.338082 3.388880 3.654471 5.536277 5.013906 4.622471 2.543987 5.190993 6.557573 0.000000 11.955592 5.066107 3.048121 3.434678 1.369167 1.313967 3.842023 4.788193 5.667974 4.504492 3.338388 5.075529 5.552179 5.659525 2.495680 6.643718 7.878437 2.214634 0.000000 4.028181 6.181361 9.123562 7.167704 7.515226 8.050003 5.841554 7.946849 7.029251 4.711942 5.921583 9.127904 8.607050 3.362844 7.937029 2.531319 1.399425 6.939609 8.160229 0.000000 4.027788 5.683670 9.152353 7.027421 8.066015 9.165300 5.804858 7.362149 6.169835 4.705352 6.359290 8.585272 7.852648 3.351788 8.061767 2.530719 1.399501 7.687838 8.964746 2.401637 0.000000 11.279289 5.913019 4.293667 4.380110 2.189982 1.382659 4.494948 5.839865 6.514061 4.413632 4.202438 6.575674 6.322777 5.419642 3.603638 5.940962 7.166196 1.367511 2.149699 7.296419 8.409488 0.000000 2.734773 7.233657 10.443781 8.428056 8.840683 9.296309 7.045910 9.136126 8.104827 6.009197 7.042131 10.260888 9.836678 4.577202 9.249179 3.819559 2.435960 8.300548 9.425184 1.394014 2.787155 8.598705 0.000000 2.734437 6.808957 10.469139 8.307849 9.317974 10.286540 7.015207 8.627142 7.364179 6.003944 7.417628 9.776388 9.177015 4.569004 9.357461 3.819108 2.436011 8.941592 10.136503 2.787314 1.393872 9.570437 2.425679 0.000000 1.770725 7.492435 11.039237 8.918130 9.644254 10.326353 7.544648 9.421235 8.233754 6.541269 7.702346 10.537762 10.072086 5.053807 9.873395 4.301778 2.792804 9.192196 10.324673 2.396709 2.396564 9.634934 1.390538 1.390590 0.000000 10.146959 2.046032 4.983022 3.256043 5.607430 7.595649 3.232648 2.196263 1.089129 4.028372 4.305263 2.598505 3.082219 4.559751 4.489613 5.718165 6.603657 6.375335 6.514923 7.695675 6.635690 7.521319 8.662696 7.726544 8.658593 0.000000 9.341677 2.086071 4.740119 2.832071 5.034713 7.082097 2.708526 2.191439 1.095530 2.829061 4.142177 3.441941 2.600252 3.465558 4.079741 4.335911 5.396178 5.451177 6.179847 6.590697 5.519586 6.696285 7.673184 6.765805 7.729901 1.780489 0.000000 8.614279 3.361422 4.407440 2.825618 2.924277 4.227269 2.147488 4.007289 3.945080 1.090104 2.768363 5.253789 4.580718 2.153031 3.264207 2.781919 4.178014 2.514269 3.949165 4.787218 5.217517 3.459882 6.151764 6.495508 6.872830 4.993814 3.788776 0.000000 8.610179 2.742314 4.478786 2.614878 3.870193 5.663202 2.157728 3.148121 2.776764 1.093795 3.483782 4.612116 3.471617 2.160287 3.515074 2.741093 4.154723 3.768246 5.097391 5.190897 4.779760 4.964011 6.477056 6.149079 6.864297 3.800887 2.258644 1.753317 0.000000 9.358049 3.321298 4.366458 3.007690 2.580939 3.173409 2.178790 4.355558 4.440771 2.738607 1.088775 4.954978 5.497976 3.345296 3.215087 4.550930 5.541910 2.977403 2.752963 5.779385 6.578708 3.280522 6.952182 7.636095 7.781435 5.269325 4.872118 2.508132 3.731092 0.000000 8.441976 2.484907 5.311686 3.439170 4.056968 4.902394 2.128937 4.339773 3.884349 2.885433 1.091220 4.827758 5.688208 2.895868 4.185996 4.357740 5.043542 4.566871 4.332023 5.367133 5.817800 5.027219 6.355498 6.744201 6.965769 4.467159 4.391664 3.256610 3.863124 1.765428 0.000000 10.192329 2.693271 4.019984 2.681841 3.117369 4.096676 2.159741 3.634711 3.785115 3.492569 1.090777 3.732354 5.042293 4.165580 3.082929 5.617382 6.560416 4.094801 3.182991 6.972308 7.346456 4.565237 8.048844 8.378268 8.678127 4.351230 4.567353 3.707027 4.288386 1.782708 1.769444 0.000000 12.974626 3.950704 2.456338 2.784745 4.170898 6.013736 3.990512 2.181371 3.471276 5.229191 4.576821 1.089484 2.836051 6.462329 2.848644 7.694089 8.934897 5.389214 4.717189 9.803610 9.421974 6.350734 10.990711 10.648228 11.359333 3.670287 4.314742 5.605849 5.171071 5.191722 5.377853 4.021724 0.000000 11.770622 2.787785 3.612723 2.738056 4.509438 6.241098 3.278653 2.173195 2.689313 4.710472 3.678269 1.092849 3.486772 5.624496 3.391394 7.021151 8.065049 5.709007 4.984127 8.888706 8.460006 6.614228 9.955432 9.570744 10.249923 2.663014 3.758718 5.307413 4.858545 4.560136 4.203459 3.076123 1.776387 0.000000 12.532297 3.670196 3.942445 3.438567 5.447692 7.427213 4.291019 2.157060 2.811540 5.436787 5.123082 1.093344 2.746619 6.429179 4.072469 7.642698 8.743777 6.533863 6.159391 9.755598 8.970259 7.622591 10.838795 10.130452 10.991761 2.514589 3.640275 6.102346 5.219857 5.964761 5.664449 4.708004 1.770043 1.773481 0.000000 11.195020 3.812614 3.412680 2.702827 4.349342 6.535158 3.616529 2.171718 2.801369 3.643443 5.047238 3.490077 1.092946 4.896472 3.240172 5.481330 6.851054 4.671547 5.642461 7.980422 7.227176 6.031805 9.236006 8.586777 9.484843 3.548014 2.473395 4.050671 2.822091 5.446762 5.735219 5.337328 3.801376 4.321703 3.775797 0.000000 12.017817 4.067208 4.002762 3.442653 5.456050 7.667898 4.393308 2.147622 2.726641 4.841522 5.742190 2.829319 1.093993 5.935238 4.098530 6.715799 7.943577 6.091988 6.587309 9.131282 8.110912 7.405099 10.291954 9.389024 10.388375 2.921922 2.719371 5.456635 4.136975 6.381501 6.344618 5.781172 3.270444 3.786113 2.593888 1.772066 0.000000 12.710717 4.464687 2.497646 2.899034 4.299748 6.440528 4.270599 2.178978 3.485183 4.803233 5.438049 2.753765 1.089485 6.183170 2.953455 6.988815 8.375946 4.988328 5.373774 9.418962 8.816858 6.237032 10.691402 10.159475 11.006454 4.002712 3.667310 5.094564 4.248869 5.853554 6.280614 5.382350 2.612688 3.785333 3.006684 1.775769 1.769687 0.000000 6.579749 3.313849 6.319686 4.278666 4.837845 5.705241 2.839096 5.162704 4.411190 2.168961 2.823973 6.181879 6.115496 1.094419 5.108591 2.157686 2.745739 4.698273 5.473596 3.128398 3.728691 5.249837 4.277949 4.739053 4.946317 5.158632 4.327811 2.490892 3.068818 2.897633 2.354219 3.874941 6.815530 5.860474 6.915969 5.745719 6.745298 6.864130 0.000000 6.591562 2.595718 6.347273 4.106411 5.446704 6.825340 2.791832 4.485668 3.347795 2.163218 3.461986 5.587965 5.318255 1.093866 5.248221 2.163021 2.756141 5.480652 6.327774 3.752321 3.123467 6.349106 4.760931 4.277805 4.958263 3.945742 3.044265 3.058392 2.532683 3.960217 3.055911 4.361695 6.411362 5.383360 6.092376 4.958107 5.709868 6.247454 1.757248 0.000000 6.536656 4.945152 6.902608 5.199254 5.402366 6.251704 4.215733 6.085119 5.528081 2.759226 4.698836 7.437135 6.491118 2.163447 5.795860 1.095019 2.142378 4.665305 6.294198 2.674217 3.376304 5.276810 4.048936 4.547935 4.794352 6.435974 5.004317 2.553190 3.043802 4.440490 4.641419 5.777730 7.958910 7.446286 8.131524 5.738310 7.156649 7.178467 2.504666 3.063344 0.000000 6.536190 4.499571 6.937811 5.066652 5.963298 7.297240 4.190246 5.529543 4.727729 2.760489 5.113392 6.958445 5.753882 2.162393 5.928781 1.095178 2.142327 5.461857 7.058883 3.373326 2.677642 6.380329 4.545614 4.050953 4.794050 5.515049 3.950803 3.116493 2.508613 5.202858 5.037162 6.121011 7.623894 7.083344 7.450067 4.957148 6.196850 6.599931 3.059071 2.506040 1.760863 0.000000 10.566978 4.921615 3.611995 3.304085 2.158330 3.316992 3.586844 4.554546 5.156102 3.078684 4.092133 5.680491 4.682805 4.334263 2.852378 4.666154 6.102920 1.076362 3.238211 6.612830 7.180290 2.240469 8.002175 8.481667 8.822650 6.233007 5.058319 2.195645 3.200613 3.553073 4.926313 4.678809 5.630833 5.985795 6.585888 4.129729 5.725981 4.741521 4.624604 5.200996 4.122821 4.769833 0.000000 12.510455 5.169814 3.116176 3.664782 2.143577 2.141544 4.148957 4.837743 5.774159 5.102779 3.505871 4.791077 5.730509 6.224226 2.778736 7.358435 8.547022 3.242761 1.078876 8.845885 9.564691 3.203976 10.064244 10.707695 10.916214 6.487683 6.446970 4.723735 5.703341 3.154585 4.465378 3.007176 4.342476 4.580975 5.859185 6.015844 6.694928 5.501094 6.000119 6.760618 7.118283 7.779200 4.217443 0.000000 4.876394 6.273169 8.794966 6.989170 6.999625 7.290018 5.706266 7.945113 7.202427 4.594419 5.620707 9.106299 8.632264 3.442846 7.601567 2.734676 2.153675 6.332087 7.539063 1.085280 3.388883 6.527368 2.141669 3.872559 3.377265 7.961611 6.845649 4.439099 5.198577 5.290699 5.156783 6.672391 9.683858 8.858460 9.831693 8.009048 9.268961 9.352486 3.017996 4.087828 2.476632 3.699951 6.087963 8.271150 0.000000 4.875952 5.366574 8.848123 6.729680 8.020465 9.351532 5.638859 6.865014 5.621764 4.582205 6.418486 8.108517 7.233638 3.423432 7.832488 2.733536 2.153696 7.723352 9.025204 3.388860 1.085323 8.593166 3.872443 2.141561 3.377187 6.020099 4.866522 5.234195 4.438322 6.755868 5.966515 7.354800 8.981344 8.073501 8.389422 6.608600 7.380647 8.236905 4.057492 2.997273 3.704504 2.483247 7.144727 9.594651 4.291477 0.000000 11.281061 6.771234 5.298275 5.347965 3.245763 2.156230 5.346059 6.802111 7.395806 5.033696 5.040393 7.615392 7.209137 5.874993 4.628707 6.164399 7.302867 2.200963 3.175394 7.289534 8.612028 1.079243 8.557328 9.719397 9.676074 8.428132 7.481098 3.991151 5.569697 4.047312 5.751578 5.498447 7.409766 7.659762 8.650867 6.811499 8.286685 7.139380 5.660968 6.883084 5.350375 6.638291 2.757928 4.193217 6.429175 8.883130 0.000000 2.873352 8.021191 11.097874 9.148049 9.354030 9.571818 7.751024 9.954049 8.980732 6.764984 7.575622 11.036678 10.706831 5.379965 9.888627 4.687944 3.417278 8.772110 9.817530 2.157797 3.870214 8.912756 1.083064 3.405824 2.153483 9.556399 8.610604 6.797052 7.321139 7.385113 6.868328 8.557814 11.725927 10.680115 11.666726 10.118624 11.214126 11.522202 4.922464 5.647906 4.748067 5.487238 8.551059 10.457790 2.472053 4.955491 8.781176 0.000000 2.872376 7.333373 11.140539 8.951509 10.142142 11.224460 7.701937 9.114292 7.769099 6.757074 8.186450 10.228172 9.613474 5.367948 10.067928 4.687520 3.417486 9.825563 11.002202 3.870363 2.157943 10.522765 3.405662 1.083055 2.153298 8.009070 7.136718 7.342214 6.801904 8.498559 7.496860 9.101273 11.152386 10.038150 10.478677 9.049290 9.709569 10.635626 5.621558 4.915770 5.490678 4.751494 9.334425 11.535095 4.955595 2.472340 10.712098 4.298206 0.000000 C19H24ClN3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3813379 0.0801184 0.0707266 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= 702 RedAO= T EigKep= 1.35D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 6.89D-07 NBFU= 701 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= 712 710 712 712 712 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.77942086487 -1513.77942086 1 1.508075147256e+03 -8.178908927268e+03 2.839454481881e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245650165 LenY= 4245120909 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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. 15226 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 147 IRICut= 367 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 5.81D-14 1.00D-09 XBig12= 2.59D+02 7.15D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 5.81D-14 1.00D-09 XBig12= 4.56D+01 1.32D+00. 147 vectors produced by pass 2 Test12= 5.81D-14 1.00D-09 XBig12= 3.47D-01 4.48D-02. 147 vectors produced by pass 3 Test12= 5.81D-14 1.00D-09 XBig12= 1.69D-03 4.95D-03. 147 vectors produced by pass 4 Test12= 5.81D-14 1.00D-09 XBig12= 3.83D-06 2.18D-04. 130 vectors produced by pass 5 Test12= 5.81D-14 1.00D-09 XBig12= 7.79D-09 9.48D-06. 44 vectors produced by pass 6 Test12= 5.81D-14 1.00D-09 XBig12= 1.01D-11 3.67D-07. 3 vectors produced by pass 7 Test12= 5.81D-14 1.00D-09 XBig12= 1.53D-14 1.63D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 912 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 346.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 392.200 -3.922 366.886 17.868 14.476 279.550 411.894 -5.816 403.418 20.562 18.709 316.162 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT180234.300S Mon Dec 6 10:14:46 2021 6.38693644e-01 -2.05897223e+00 -9.29857274e-01 3.92199911e+02 -3.92213289e+00 3.66885837e+02 1.78677777e+01 1.44763680e+01 2.79549687e+02 -6.6968 -2.1062 -0.0012 -0.0012 0.0008 6.2988 16.2270 21.4907 28.7794 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.0984 21.4393 28.7099 33.3737 48.3306 60.9784 77.9184 82.5376 95.8076 112.8367 130.2112 181.5258 204.5599 224.0297 232.3002 252.2813 256.6035 261.8027 263.9594 267.1011 300.6829 308.4783 321.4887 351.9750 375.2895 388.9461 393.0117 403.6385 418.0928 425.9827 442.1029 488.0773 502.5170 539.1583 559.1048 564.2515 636.0802 644.8840 655.0686 657.0642 675.2968 703.0253 736.8606 754.8053 766.6087 772.0825 813.8161 817.7190 831.1897 835.8860 838.6071 853.0092 862.2195 877.4049 890.2871 922.0842 932.7338 948.8508 959.8282 963.6328 984.8555 989.8721 1005.9337 1026.4024 1034.0831 1037.2852 1047.0106 1058.0964 1069.2278 1074.7404 1088.3276 1092.1733 1114.8780 1125.2140 1132.8818 1150.6368 1191.9251 1205.5119 1205.8802 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AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 6-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C19H24ClN3O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/oxpoconazole/octanol/CONF314/ #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 oxpoconazole CONF314 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 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 727 A 702 A 702 1109 727 96 96 2317.6625402711 49 49 49 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 -0.0595006293 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 9.056638 0.000000 12.754329 4.476728 0.000000 10.605570 2.275852 2.281398 0.000000 11.339880 4.253434 2.294433 2.374544 0.000000 11.925105 5.991678 4.173938 4.484747 2.217555 0.000000 9.199156 1.427682 3.705869 1.516509 2.958699 4.665243 0.000000 11.067958 2.340983 2.822813 1.504897 3.778798 5.919677 2.478182 0.000000 9.817792 1.426415 4.252507 2.325177 4.665257 6.687768 2.303692 1.535880 0.000000 8.272721 2.439827 4.507679 2.510077 3.447750 5.005772 1.540039 3.404092 3.019082 0.000000 9.263210 2.360585 4.260829 2.551162 2.999798 4.045399 1.522089 3.663979 3.578855 2.559708 0.000000 12.119550 3.084707 3.060198 2.497710 4.399592 6.343257 3.438639 1.534565 2.515676 4.689681 4.174789 0.000000 11.754180 3.646267 3.025364 2.521005 4.389379 6.602542 3.645556 1.527935 2.528482 4.101251 4.970511 2.541969 0.000000 6.765455 2.946133 5.990474 3.881611 4.785199 6.007298 2.571641 4.589630 3.760566 1.530871 3.133321 5.779801 5.363983 0.000000 11.581514 3.561979 1.224771 1.340992 1.449405 3.599457 2.581589 2.466984 3.617866 3.373702 3.132439 3.068225 3.057149 4.831160 0.000000 6.072420 4.360019 6.968738 5.033304 5.697796 6.789213 3.931147 5.708862 4.911769 2.539470 4.554750 7.045357 6.177050 1.539706 5.857186 0.000000 4.563527 5.300037 8.383182 6.351910 7.047351 7.956270 5.099462 6.951351 5.955786 3.885146 5.508767 8.204263 7.503758 2.528641 7.242776 1.509684 0.000000 10.903934 4.921539 3.335384 3.233012 1.385475 2.258154 3.518422 4.638554 5.338082 3.388880 3.654471 5.536277 5.013906 4.622471 2.543987 5.190993 6.557573 0.000000 11.955592 5.066107 3.048121 3.434678 1.369167 1.313967 3.842023 4.788193 5.667974 4.504492 3.338388 5.075529 5.552179 5.659525 2.495680 6.643718 7.878437 2.214634 0.000000 4.028181 6.181361 9.123562 7.167704 7.515226 8.050003 5.841554 7.946849 7.029251 4.711942 5.921583 9.127904 8.607050 3.362844 7.937029 2.531319 1.399425 6.939609 8.160229 0.000000 4.027788 5.683670 9.152353 7.027421 8.066015 9.165300 5.804858 7.362149 6.169835 4.705352 6.359290 8.585272 7.852648 3.351788 8.061767 2.530719 1.399501 7.687838 8.964746 2.401637 0.000000 11.279289 5.913019 4.293667 4.380110 2.189982 1.382659 4.494948 5.839865 6.514061 4.413632 4.202438 6.575674 6.322777 5.419642 3.603638 5.940962 7.166196 1.367511 2.149699 7.296419 8.409488 0.000000 2.734773 7.233657 10.443781 8.428056 8.840683 9.296309 7.045910 9.136126 8.104827 6.009197 7.042131 10.260888 9.836678 4.577202 9.249179 3.819559 2.435960 8.300548 9.425184 1.394014 2.787155 8.598705 0.000000 2.734437 6.808957 10.469139 8.307849 9.317974 10.286540 7.015207 8.627142 7.364179 6.003944 7.417628 9.776388 9.177015 4.569004 9.357461 3.819108 2.436011 8.941592 10.136503 2.787314 1.393872 9.570437 2.425679 0.000000 1.770725 7.492435 11.039237 8.918130 9.644254 10.326353 7.544648 9.421235 8.233754 6.541269 7.702346 10.537762 10.072086 5.053807 9.873395 4.301778 2.792804 9.192196 10.324673 2.396709 2.396564 9.634934 1.390538 1.390590 0.000000 10.146959 2.046032 4.983022 3.256043 5.607430 7.595649 3.232648 2.196263 1.089129 4.028372 4.305263 2.598505 3.082219 4.559751 4.489613 5.718165 6.603657 6.375335 6.514923 7.695675 6.635690 7.521319 8.662696 7.726544 8.658593 0.000000 9.341677 2.086071 4.740119 2.832071 5.034713 7.082097 2.708526 2.191439 1.095530 2.829061 4.142177 3.441941 2.600252 3.465558 4.079741 4.335911 5.396178 5.451177 6.179847 6.590697 5.519586 6.696285 7.673184 6.765805 7.729901 1.780489 0.000000 8.614279 3.361422 4.407440 2.825618 2.924277 4.227269 2.147488 4.007289 3.945080 1.090104 2.768363 5.253789 4.580718 2.153031 3.264207 2.781919 4.178014 2.514269 3.949165 4.787218 5.217517 3.459882 6.151764 6.495508 6.872830 4.993814 3.788776 0.000000 8.610179 2.742314 4.478786 2.614878 3.870193 5.663202 2.157728 3.148121 2.776764 1.093795 3.483782 4.612116 3.471617 2.160287 3.515074 2.741093 4.154723 3.768246 5.097391 5.190897 4.779760 4.964011 6.477056 6.149079 6.864297 3.800887 2.258644 1.753317 0.000000 9.358049 3.321298 4.366458 3.007690 2.580939 3.173409 2.178790 4.355558 4.440771 2.738607 1.088775 4.954978 5.497976 3.345296 3.215087 4.550930 5.541910 2.977403 2.752963 5.779385 6.578708 3.280522 6.952182 7.636095 7.781435 5.269325 4.872118 2.508132 3.731092 0.000000 8.441976 2.484907 5.311686 3.439170 4.056968 4.902394 2.128937 4.339773 3.884349 2.885433 1.091220 4.827758 5.688208 2.895868 4.185996 4.357740 5.043542 4.566871 4.332023 5.367133 5.817800 5.027219 6.355498 6.744201 6.965769 4.467159 4.391664 3.256610 3.863124 1.765428 0.000000 10.192329 2.693271 4.019984 2.681841 3.117369 4.096676 2.159741 3.634711 3.785115 3.492569 1.090777 3.732354 5.042293 4.165580 3.082929 5.617382 6.560416 4.094801 3.182991 6.972308 7.346456 4.565237 8.048844 8.378268 8.678127 4.351230 4.567353 3.707027 4.288386 1.782708 1.769444 0.000000 12.974626 3.950704 2.456338 2.784745 4.170898 6.013736 3.990512 2.181371 3.471276 5.229191 4.576821 1.089484 2.836051 6.462329 2.848644 7.694089 8.934897 5.389214 4.717189 9.803610 9.421974 6.350734 10.990711 10.648228 11.359333 3.670287 4.314742 5.605849 5.171071 5.191722 5.377853 4.021724 0.000000 11.770622 2.787785 3.612723 2.738056 4.509438 6.241098 3.278653 2.173195 2.689313 4.710472 3.678269 1.092849 3.486772 5.624496 3.391394 7.021151 8.065049 5.709007 4.984127 8.888706 8.460006 6.614228 9.955432 9.570744 10.249923 2.663014 3.758718 5.307413 4.858545 4.560136 4.203459 3.076123 1.776387 0.000000 12.532297 3.670196 3.942445 3.438567 5.447692 7.427213 4.291019 2.157060 2.811540 5.436787 5.123082 1.093344 2.746619 6.429179 4.072469 7.642698 8.743777 6.533863 6.159391 9.755598 8.970259 7.622591 10.838795 10.130452 10.991761 2.514589 3.640275 6.102346 5.219857 5.964761 5.664449 4.708004 1.770043 1.773481 0.000000 11.195020 3.812614 3.412680 2.702827 4.349342 6.535158 3.616529 2.171718 2.801369 3.643443 5.047238 3.490077 1.092946 4.896472 3.240172 5.481330 6.851054 4.671547 5.642461 7.980422 7.227176 6.031805 9.236006 8.586777 9.484843 3.548014 2.473395 4.050671 2.822091 5.446762 5.735219 5.337328 3.801376 4.321703 3.775797 0.000000 12.017817 4.067208 4.002762 3.442653 5.456050 7.667898 4.393308 2.147622 2.726641 4.841522 5.742190 2.829319 1.093993 5.935238 4.098530 6.715799 7.943577 6.091988 6.587309 9.131282 8.110912 7.405099 10.291954 9.389024 10.388375 2.921922 2.719371 5.456635 4.136975 6.381501 6.344618 5.781172 3.270444 3.786113 2.593888 1.772066 0.000000 12.710717 4.464687 2.497646 2.899034 4.299748 6.440528 4.270599 2.178978 3.485183 4.803233 5.438049 2.753765 1.089485 6.183170 2.953455 6.988815 8.375946 4.988328 5.373774 9.418962 8.816858 6.237032 10.691402 10.159475 11.006454 4.002712 3.667310 5.094564 4.248869 5.853554 6.280614 5.382350 2.612688 3.785333 3.006684 1.775769 1.769687 0.000000 6.579749 3.313849 6.319686 4.278666 4.837845 5.705241 2.839096 5.162704 4.411190 2.168961 2.823973 6.181879 6.115496 1.094419 5.108591 2.157686 2.745739 4.698273 5.473596 3.128398 3.728691 5.249837 4.277949 4.739053 4.946317 5.158632 4.327811 2.490892 3.068818 2.897633 2.354219 3.874941 6.815530 5.860474 6.915969 5.745719 6.745298 6.864130 0.000000 6.591562 2.595718 6.347273 4.106411 5.446704 6.825340 2.791832 4.485668 3.347795 2.163218 3.461986 5.587965 5.318255 1.093866 5.248221 2.163021 2.756141 5.480652 6.327774 3.752321 3.123467 6.349106 4.760931 4.277805 4.958263 3.945742 3.044265 3.058392 2.532683 3.960217 3.055911 4.361695 6.411362 5.383360 6.092376 4.958107 5.709868 6.247454 1.757248 0.000000 6.536656 4.945152 6.902608 5.199254 5.402366 6.251704 4.215733 6.085119 5.528081 2.759226 4.698836 7.437135 6.491118 2.163447 5.795860 1.095019 2.142378 4.665305 6.294198 2.674217 3.376304 5.276810 4.048936 4.547935 4.794352 6.435974 5.004317 2.553190 3.043802 4.440490 4.641419 5.777730 7.958910 7.446286 8.131524 5.738310 7.156649 7.178467 2.504666 3.063344 0.000000 6.536190 4.499571 6.937811 5.066652 5.963298 7.297240 4.190246 5.529543 4.727729 2.760489 5.113392 6.958445 5.753882 2.162393 5.928781 1.095178 2.142327 5.461857 7.058883 3.373326 2.677642 6.380329 4.545614 4.050953 4.794050 5.515049 3.950803 3.116493 2.508613 5.202858 5.037162 6.121011 7.623894 7.083344 7.450067 4.957148 6.196850 6.599931 3.059071 2.506040 1.760863 0.000000 10.566978 4.921615 3.611995 3.304085 2.158330 3.316992 3.586844 4.554546 5.156102 3.078684 4.092133 5.680491 4.682805 4.334263 2.852378 4.666154 6.102920 1.076362 3.238211 6.612830 7.180290 2.240469 8.002175 8.481667 8.822650 6.233007 5.058319 2.195645 3.200613 3.553073 4.926313 4.678809 5.630833 5.985795 6.585888 4.129729 5.725981 4.741521 4.624604 5.200996 4.122821 4.769833 0.000000 12.510455 5.169814 3.116176 3.664782 2.143577 2.141544 4.148957 4.837743 5.774159 5.102779 3.505871 4.791077 5.730509 6.224226 2.778736 7.358435 8.547022 3.242761 1.078876 8.845885 9.564691 3.203976 10.064244 10.707695 10.916214 6.487683 6.446970 4.723735 5.703341 3.154585 4.465378 3.007176 4.342476 4.580975 5.859185 6.015844 6.694928 5.501094 6.000119 6.760618 7.118283 7.779200 4.217443 0.000000 4.876394 6.273169 8.794966 6.989170 6.999625 7.290018 5.706266 7.945113 7.202427 4.594419 5.620707 9.106299 8.632264 3.442846 7.601567 2.734676 2.153675 6.332087 7.539063 1.085280 3.388883 6.527368 2.141669 3.872559 3.377265 7.961611 6.845649 4.439099 5.198577 5.290699 5.156783 6.672391 9.683858 8.858460 9.831693 8.009048 9.268961 9.352486 3.017996 4.087828 2.476632 3.699951 6.087963 8.271150 0.000000 4.875952 5.366574 8.848123 6.729680 8.020465 9.351532 5.638859 6.865014 5.621764 4.582205 6.418486 8.108517 7.233638 3.423432 7.832488 2.733536 2.153696 7.723352 9.025204 3.388860 1.085323 8.593166 3.872443 2.141561 3.377187 6.020099 4.866522 5.234195 4.438322 6.755868 5.966515 7.354800 8.981344 8.073501 8.389422 6.608600 7.380647 8.236905 4.057492 2.997273 3.704504 2.483247 7.144727 9.594651 4.291477 0.000000 11.281061 6.771234 5.298275 5.347965 3.245763 2.156230 5.346059 6.802111 7.395806 5.033696 5.040393 7.615392 7.209137 5.874993 4.628707 6.164399 7.302867 2.200963 3.175394 7.289534 8.612028 1.079243 8.557328 9.719397 9.676074 8.428132 7.481098 3.991151 5.569697 4.047312 5.751578 5.498447 7.409766 7.659762 8.650867 6.811499 8.286685 7.139380 5.660968 6.883084 5.350375 6.638291 2.757928 4.193217 6.429175 8.883130 0.000000 2.873352 8.021191 11.097874 9.148049 9.354030 9.571818 7.751024 9.954049 8.980732 6.764984 7.575622 11.036678 10.706831 5.379965 9.888627 4.687944 3.417278 8.772110 9.817530 2.157797 3.870214 8.912756 1.083064 3.405824 2.153483 9.556399 8.610604 6.797052 7.321139 7.385113 6.868328 8.557814 11.725927 10.680115 11.666726 10.118624 11.214126 11.522202 4.922464 5.647906 4.748067 5.487238 8.551059 10.457790 2.472053 4.955491 8.781176 0.000000 2.872376 7.333373 11.140539 8.951509 10.142142 11.224460 7.701937 9.114292 7.769099 6.757074 8.186450 10.228172 9.613474 5.367948 10.067928 4.687520 3.417486 9.825563 11.002202 3.870363 2.157943 10.522765 3.405662 1.083055 2.153298 8.009070 7.136718 7.342214 6.801904 8.498559 7.496860 9.101273 11.152386 10.038150 10.478677 9.049290 9.709569 10.635626 5.621558 4.915770 5.490678 4.751494 9.334425 11.535095 4.955595 2.472340 10.712098 4.298206 0.000000 C19H24ClN3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3813379 0.0801184 0.0707266 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= 702 RedAO= T EigKep= 1.35D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 6.89D-07 NBFU= 701 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= 712 710 712 712 712 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.77942086504 -1513.77942087 1 1.508075147386e+03 -8.178908927098e+03 2.839454481580e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245650165 LenY= 4245120909 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. PT1497.800S Mon Dec 6 10:15:55 2021 GINC-BELVIS9 PAULAPLA 06-Dec-2021 0 Wavefunction oxpoconazole CONF314 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1513.7794209 RMSD=1.517e-09 Dipole=0.3803697,2.0983725,-0.9818757 Quadrupole=-4.4868888,-11.1727493,15.6596381,28.4592836,5.9705347,-4.2929721 PG=C01 [X(C19H24Cl1N3O2)] 0 -6.4666161428 3.8248059933 1.2756953842 0 2.1024490103 0.9150394457 0.9192169422 0 4.4287951673 -2.419212312 -0.9548094687 0 2.9316802414 -0.8408028921 -0.2677516206 0 2.3351473682 -3.1376945405 -0.3507838692 0 1.4824639515 -5.0252863682 0.4413523852 0 1.6812182559 -0.3642811178 0.445741669 0 3.8803840467 0.3083866739 -0.4776081533 0 2.9712711876 1.4750667598 -0.0637268221 0 0.5175679239 -0.2148646878 -0.5519126663 0 1.319147434 -1.1777219872 1.680234961 0 5.0723246555 0.2042497905 0.483288419 0 4.3227449052 0.4413230487 -1.9340519925 0 -0.6765257306 0.5637247681 0.0062129588 0 3.3201065537 -2.0930647928 -0.5492226741 0 -1.7835399418 0.7369201031 -1.0498251425 0 -2.9677980016 1.5011564708 -0.5088795081 0 1.2677341851 -3.4608184643 -1.172831545 0 2.4324383353 -4.1294554394 0.5881319437 0 -4.0264419192 0.8356770008 0.1194529557 0 -3.0104280015 2.8985110183 -0.5735787748 0 0.754146001 -4.6207729681 -0.6621272347 0 -5.1002140312 1.5350682771 0.6682156571 0 -4.0740071298 3.6184687616 -0.0319711107 0 -5.1081441141 2.9230963359 0.5850854962 0 3.5253047082 2.2903773122 0.3994346179 0 2.4008451614 1.8649991546 -0.9138755864 0 0.1912506824 -1.2120349837 -0.8477097731 0 0.8881647912 0.2775884173 -1.4555364127 0 0.7831171397 -2.0905923878 1.4257364394 0 0.6695338295 -0.5656964404 2.3080785399 0 2.2160309469 -1.4235644652 2.2502845203 0 5.6550062604 -0.6970375092 0.2958362356 0 4.7277855602 0.1953378567 1.5203676173 0 5.7237558303 1.0710437299 0.3429053339 0 3.4617374639 0.4063185608 -2.6063412062 0 4.8211576365 1.4062492956 -2.0656641574 0 5.021967864 -0.3456939481 -2.2145338804 0 -1.0951126381 0.0460019995 0.8748329728 0 -0.3498454379 1.548893777 0.3515599058 0 -2.1090618189 -0.2495266817 -1.3962723301 0 -1.3722661812 1.2621494306 -1.9183890966 0 1.0110452459 -2.8679620561 -2.0337535529 0 3.1977420817 -4.1191452663 1.3485122928 0 -4.0177532016 -0.2477708432 0.1818915414 0 -2.2021621087 3.4382025034 -1.0566588242 0 -0.0870083831 -5.189387434 -1.0280538589 0 -5.9149108726 1.0077601828 1.1490927625 0 -4.096991318 4.6996247507 -0.0918261248 Gaussian 16 6-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C19H24ClN3O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/oxpoconazole/octanol/CONF314/ #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 oxpoconazole CONF314 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 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 727 A 702 A 702 1109 727 96 96 2317.6625402711 49 49 49 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 -0.0595006293 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 9.056638 0.000000 12.754329 4.476728 0.000000 10.605570 2.275852 2.281398 0.000000 11.339880 4.253434 2.294433 2.374544 0.000000 11.925105 5.991678 4.173938 4.484747 2.217555 0.000000 9.199156 1.427682 3.705869 1.516509 2.958699 4.665243 0.000000 11.067958 2.340983 2.822813 1.504897 3.778798 5.919677 2.478182 0.000000 9.817792 1.426415 4.252507 2.325177 4.665257 6.687768 2.303692 1.535880 0.000000 8.272721 2.439827 4.507679 2.510077 3.447750 5.005772 1.540039 3.404092 3.019082 0.000000 9.263210 2.360585 4.260829 2.551162 2.999798 4.045399 1.522089 3.663979 3.578855 2.559708 0.000000 12.119550 3.084707 3.060198 2.497710 4.399592 6.343257 3.438639 1.534565 2.515676 4.689681 4.174789 0.000000 11.754180 3.646267 3.025364 2.521005 4.389379 6.602542 3.645556 1.527935 2.528482 4.101251 4.970511 2.541969 0.000000 6.765455 2.946133 5.990474 3.881611 4.785199 6.007298 2.571641 4.589630 3.760566 1.530871 3.133321 5.779801 5.363983 0.000000 11.581514 3.561979 1.224771 1.340992 1.449405 3.599457 2.581589 2.466984 3.617866 3.373702 3.132439 3.068225 3.057149 4.831160 0.000000 6.072420 4.360019 6.968738 5.033304 5.697796 6.789213 3.931147 5.708862 4.911769 2.539470 4.554750 7.045357 6.177050 1.539706 5.857186 0.000000 4.563527 5.300037 8.383182 6.351910 7.047351 7.956270 5.099462 6.951351 5.955786 3.885146 5.508767 8.204263 7.503758 2.528641 7.242776 1.509684 0.000000 10.903934 4.921539 3.335384 3.233012 1.385475 2.258154 3.518422 4.638554 5.338082 3.388880 3.654471 5.536277 5.013906 4.622471 2.543987 5.190993 6.557573 0.000000 11.955592 5.066107 3.048121 3.434678 1.369167 1.313967 3.842023 4.788193 5.667974 4.504492 3.338388 5.075529 5.552179 5.659525 2.495680 6.643718 7.878437 2.214634 0.000000 4.028181 6.181361 9.123562 7.167704 7.515226 8.050003 5.841554 7.946849 7.029251 4.711942 5.921583 9.127904 8.607050 3.362844 7.937029 2.531319 1.399425 6.939609 8.160229 0.000000 4.027788 5.683670 9.152353 7.027421 8.066015 9.165300 5.804858 7.362149 6.169835 4.705352 6.359290 8.585272 7.852648 3.351788 8.061767 2.530719 1.399501 7.687838 8.964746 2.401637 0.000000 11.279289 5.913019 4.293667 4.380110 2.189982 1.382659 4.494948 5.839865 6.514061 4.413632 4.202438 6.575674 6.322777 5.419642 3.603638 5.940962 7.166196 1.367511 2.149699 7.296419 8.409488 0.000000 2.734773 7.233657 10.443781 8.428056 8.840683 9.296309 7.045910 9.136126 8.104827 6.009197 7.042131 10.260888 9.836678 4.577202 9.249179 3.819559 2.435960 8.300548 9.425184 1.394014 2.787155 8.598705 0.000000 2.734437 6.808957 10.469139 8.307849 9.317974 10.286540 7.015207 8.627142 7.364179 6.003944 7.417628 9.776388 9.177015 4.569004 9.357461 3.819108 2.436011 8.941592 10.136503 2.787314 1.393872 9.570437 2.425679 0.000000 1.770725 7.492435 11.039237 8.918130 9.644254 10.326353 7.544648 9.421235 8.233754 6.541269 7.702346 10.537762 10.072086 5.053807 9.873395 4.301778 2.792804 9.192196 10.324673 2.396709 2.396564 9.634934 1.390538 1.390590 0.000000 10.146959 2.046032 4.983022 3.256043 5.607430 7.595649 3.232648 2.196263 1.089129 4.028372 4.305263 2.598505 3.082219 4.559751 4.489613 5.718165 6.603657 6.375335 6.514923 7.695675 6.635690 7.521319 8.662696 7.726544 8.658593 0.000000 9.341677 2.086071 4.740119 2.832071 5.034713 7.082097 2.708526 2.191439 1.095530 2.829061 4.142177 3.441941 2.600252 3.465558 4.079741 4.335911 5.396178 5.451177 6.179847 6.590697 5.519586 6.696285 7.673184 6.765805 7.729901 1.780489 0.000000 8.614279 3.361422 4.407440 2.825618 2.924277 4.227269 2.147488 4.007289 3.945080 1.090104 2.768363 5.253789 4.580718 2.153031 3.264207 2.781919 4.178014 2.514269 3.949165 4.787218 5.217517 3.459882 6.151764 6.495508 6.872830 4.993814 3.788776 0.000000 8.610179 2.742314 4.478786 2.614878 3.870193 5.663202 2.157728 3.148121 2.776764 1.093795 3.483782 4.612116 3.471617 2.160287 3.515074 2.741093 4.154723 3.768246 5.097391 5.190897 4.779760 4.964011 6.477056 6.149079 6.864297 3.800887 2.258644 1.753317 0.000000 9.358049 3.321298 4.366458 3.007690 2.580939 3.173409 2.178790 4.355558 4.440771 2.738607 1.088775 4.954978 5.497976 3.345296 3.215087 4.550930 5.541910 2.977403 2.752963 5.779385 6.578708 3.280522 6.952182 7.636095 7.781435 5.269325 4.872118 2.508132 3.731092 0.000000 8.441976 2.484907 5.311686 3.439170 4.056968 4.902394 2.128937 4.339773 3.884349 2.885433 1.091220 4.827758 5.688208 2.895868 4.185996 4.357740 5.043542 4.566871 4.332023 5.367133 5.817800 5.027219 6.355498 6.744201 6.965769 4.467159 4.391664 3.256610 3.863124 1.765428 0.000000 10.192329 2.693271 4.019984 2.681841 3.117369 4.096676 2.159741 3.634711 3.785115 3.492569 1.090777 3.732354 5.042293 4.165580 3.082929 5.617382 6.560416 4.094801 3.182991 6.972308 7.346456 4.565237 8.048844 8.378268 8.678127 4.351230 4.567353 3.707027 4.288386 1.782708 1.769444 0.000000 12.974626 3.950704 2.456338 2.784745 4.170898 6.013736 3.990512 2.181371 3.471276 5.229191 4.576821 1.089484 2.836051 6.462329 2.848644 7.694089 8.934897 5.389214 4.717189 9.803610 9.421974 6.350734 10.990711 10.648228 11.359333 3.670287 4.314742 5.605849 5.171071 5.191722 5.377853 4.021724 0.000000 11.770622 2.787785 3.612723 2.738056 4.509438 6.241098 3.278653 2.173195 2.689313 4.710472 3.678269 1.092849 3.486772 5.624496 3.391394 7.021151 8.065049 5.709007 4.984127 8.888706 8.460006 6.614228 9.955432 9.570744 10.249923 2.663014 3.758718 5.307413 4.858545 4.560136 4.203459 3.076123 1.776387 0.000000 12.532297 3.670196 3.942445 3.438567 5.447692 7.427213 4.291019 2.157060 2.811540 5.436787 5.123082 1.093344 2.746619 6.429179 4.072469 7.642698 8.743777 6.533863 6.159391 9.755598 8.970259 7.622591 10.838795 10.130452 10.991761 2.514589 3.640275 6.102346 5.219857 5.964761 5.664449 4.708004 1.770043 1.773481 0.000000 11.195020 3.812614 3.412680 2.702827 4.349342 6.535158 3.616529 2.171718 2.801369 3.643443 5.047238 3.490077 1.092946 4.896472 3.240172 5.481330 6.851054 4.671547 5.642461 7.980422 7.227176 6.031805 9.236006 8.586777 9.484843 3.548014 2.473395 4.050671 2.822091 5.446762 5.735219 5.337328 3.801376 4.321703 3.775797 0.000000 12.017817 4.067208 4.002762 3.442653 5.456050 7.667898 4.393308 2.147622 2.726641 4.841522 5.742190 2.829319 1.093993 5.935238 4.098530 6.715799 7.943577 6.091988 6.587309 9.131282 8.110912 7.405099 10.291954 9.389024 10.388375 2.921922 2.719371 5.456635 4.136975 6.381501 6.344618 5.781172 3.270444 3.786113 2.593888 1.772066 0.000000 12.710717 4.464687 2.497646 2.899034 4.299748 6.440528 4.270599 2.178978 3.485183 4.803233 5.438049 2.753765 1.089485 6.183170 2.953455 6.988815 8.375946 4.988328 5.373774 9.418962 8.816858 6.237032 10.691402 10.159475 11.006454 4.002712 3.667310 5.094564 4.248869 5.853554 6.280614 5.382350 2.612688 3.785333 3.006684 1.775769 1.769687 0.000000 6.579749 3.313849 6.319686 4.278666 4.837845 5.705241 2.839096 5.162704 4.411190 2.168961 2.823973 6.181879 6.115496 1.094419 5.108591 2.157686 2.745739 4.698273 5.473596 3.128398 3.728691 5.249837 4.277949 4.739053 4.946317 5.158632 4.327811 2.490892 3.068818 2.897633 2.354219 3.874941 6.815530 5.860474 6.915969 5.745719 6.745298 6.864130 0.000000 6.591562 2.595718 6.347273 4.106411 5.446704 6.825340 2.791832 4.485668 3.347795 2.163218 3.461986 5.587965 5.318255 1.093866 5.248221 2.163021 2.756141 5.480652 6.327774 3.752321 3.123467 6.349106 4.760931 4.277805 4.958263 3.945742 3.044265 3.058392 2.532683 3.960217 3.055911 4.361695 6.411362 5.383360 6.092376 4.958107 5.709868 6.247454 1.757248 0.000000 6.536656 4.945152 6.902608 5.199254 5.402366 6.251704 4.215733 6.085119 5.528081 2.759226 4.698836 7.437135 6.491118 2.163447 5.795860 1.095019 2.142378 4.665305 6.294198 2.674217 3.376304 5.276810 4.048936 4.547935 4.794352 6.435974 5.004317 2.553190 3.043802 4.440490 4.641419 5.777730 7.958910 7.446286 8.131524 5.738310 7.156649 7.178467 2.504666 3.063344 0.000000 6.536190 4.499571 6.937811 5.066652 5.963298 7.297240 4.190246 5.529543 4.727729 2.760489 5.113392 6.958445 5.753882 2.162393 5.928781 1.095178 2.142327 5.461857 7.058883 3.373326 2.677642 6.380329 4.545614 4.050953 4.794050 5.515049 3.950803 3.116493 2.508613 5.202858 5.037162 6.121011 7.623894 7.083344 7.450067 4.957148 6.196850 6.599931 3.059071 2.506040 1.760863 0.000000 10.566978 4.921615 3.611995 3.304085 2.158330 3.316992 3.586844 4.554546 5.156102 3.078684 4.092133 5.680491 4.682805 4.334263 2.852378 4.666154 6.102920 1.076362 3.238211 6.612830 7.180290 2.240469 8.002175 8.481667 8.822650 6.233007 5.058319 2.195645 3.200613 3.553073 4.926313 4.678809 5.630833 5.985795 6.585888 4.129729 5.725981 4.741521 4.624604 5.200996 4.122821 4.769833 0.000000 12.510455 5.169814 3.116176 3.664782 2.143577 2.141544 4.148957 4.837743 5.774159 5.102779 3.505871 4.791077 5.730509 6.224226 2.778736 7.358435 8.547022 3.242761 1.078876 8.845885 9.564691 3.203976 10.064244 10.707695 10.916214 6.487683 6.446970 4.723735 5.703341 3.154585 4.465378 3.007176 4.342476 4.580975 5.859185 6.015844 6.694928 5.501094 6.000119 6.760618 7.118283 7.779200 4.217443 0.000000 4.876394 6.273169 8.794966 6.989170 6.999625 7.290018 5.706266 7.945113 7.202427 4.594419 5.620707 9.106299 8.632264 3.442846 7.601567 2.734676 2.153675 6.332087 7.539063 1.085280 3.388883 6.527368 2.141669 3.872559 3.377265 7.961611 6.845649 4.439099 5.198577 5.290699 5.156783 6.672391 9.683858 8.858460 9.831693 8.009048 9.268961 9.352486 3.017996 4.087828 2.476632 3.699951 6.087963 8.271150 0.000000 4.875952 5.366574 8.848123 6.729680 8.020465 9.351532 5.638859 6.865014 5.621764 4.582205 6.418486 8.108517 7.233638 3.423432 7.832488 2.733536 2.153696 7.723352 9.025204 3.388860 1.085323 8.593166 3.872443 2.141561 3.377187 6.020099 4.866522 5.234195 4.438322 6.755868 5.966515 7.354800 8.981344 8.073501 8.389422 6.608600 7.380647 8.236905 4.057492 2.997273 3.704504 2.483247 7.144727 9.594651 4.291477 0.000000 11.281061 6.771234 5.298275 5.347965 3.245763 2.156230 5.346059 6.802111 7.395806 5.033696 5.040393 7.615392 7.209137 5.874993 4.628707 6.164399 7.302867 2.200963 3.175394 7.289534 8.612028 1.079243 8.557328 9.719397 9.676074 8.428132 7.481098 3.991151 5.569697 4.047312 5.751578 5.498447 7.409766 7.659762 8.650867 6.811499 8.286685 7.139380 5.660968 6.883084 5.350375 6.638291 2.757928 4.193217 6.429175 8.883130 0.000000 2.873352 8.021191 11.097874 9.148049 9.354030 9.571818 7.751024 9.954049 8.980732 6.764984 7.575622 11.036678 10.706831 5.379965 9.888627 4.687944 3.417278 8.772110 9.817530 2.157797 3.870214 8.912756 1.083064 3.405824 2.153483 9.556399 8.610604 6.797052 7.321139 7.385113 6.868328 8.557814 11.725927 10.680115 11.666726 10.118624 11.214126 11.522202 4.922464 5.647906 4.748067 5.487238 8.551059 10.457790 2.472053 4.955491 8.781176 0.000000 2.872376 7.333373 11.140539 8.951509 10.142142 11.224460 7.701937 9.114292 7.769099 6.757074 8.186450 10.228172 9.613474 5.367948 10.067928 4.687520 3.417486 9.825563 11.002202 3.870363 2.157943 10.522765 3.405662 1.083055 2.153298 8.009070 7.136718 7.342214 6.801904 8.498559 7.496860 9.101273 11.152386 10.038150 10.478677 9.049290 9.709569 10.635626 5.621558 4.915770 5.490678 4.751494 9.334425 11.535095 4.955595 2.472340 10.712098 4.298206 0.000000 C19H24ClN3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3813379 0.0801184 0.0707266 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= 702 RedAO= T EigKep= 1.35D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 6.89D-07 NBFU= 701 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= 712 710 712 712 712 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.77942086504 -1513.77942087 1 1.508075147386e+03 -8.178908927098e+03 2.839454481580e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245650165 LenY= 4245120909 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 5.0912 243.53 0.0095 0.000 94 98 -0.35193 95 97 0.58588 96 97 0.14967 -1513.59232346 2 Singlet-A 5.3312 232.56 0.0233 0.000 91 99 -0.10344 95 99 -0.16094 96 98 0.20895 96 99 0.60455 96 101 0.16884 3 Singlet-A 5.5827 222.09 0.2751 0.000 94 97 0.24744 95 98 0.61184 96 98 0.21428 4 Singlet-A 5.6215 220.55 0.0053 0.000 95 97 -0.16597 96 97 0.68016 5 Singlet-A 5.6755 218.45 0.0003 0.000 95 98 -0.21250 96 98 0.63303 96 99 -0.19145 6 Singlet-A 5.8013 213.72 0.0087 0.000 89 99 -0.17737 91 99 0.32780 91 101 0.11556 92 99 0.25953 93 99 -0.18312 95 99 0.27767 95 100 -0.19699 95 102 0.15008 96 99 0.22541 7 Singlet-A 5.8096 213.41 0.0065 0.000 91 99 0.16748 92 99 0.12982 95 100 0.47055 95 102 -0.37525 96 100 0.12095 8 Singlet-A 5.8920 210.43 0.0102 0.000 91 99 -0.23451 92 99 -0.14871 95 99 0.60919 9 Singlet-A 6.0583 204.65 0.0187 0.000 95 100 -0.10894 96 100 0.54212 96 102 0.23453 96 103 0.12874 96 104 -0.29085 10 Singlet-A 6.0956 203.40 0.0023 0.000 95 100 -0.29745 95 102 -0.35949 95 103 0.48426 96 103 0.12938 PT75409S Mon Dec 6 11:08:29 2021 GINC-BELVIS9 PAULAPLA 06-Dec-2021 0 Electronic spectrum oxpoconazole CONF314 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1513.7794209 RMSD=1.330e-09 PG=C01 [X(C19H24Cl1N3O2)] 0 -6.4666161428 3.8248059933 1.2756953842 0 2.1024490103 0.9150394457 0.9192169422 0 4.4287951673 -2.419212312 -0.9548094687 0 2.9316802414 -0.8408028921 -0.2677516206 0 2.3351473682 -3.1376945405 -0.3507838692 0 1.4824639515 -5.0252863682 0.4413523852 0 1.6812182559 -0.3642811178 0.445741669 0 3.8803840467 0.3083866739 -0.4776081533 0 2.9712711876 1.4750667598 -0.0637268221 0 0.5175679239 -0.2148646878 -0.5519126663 0 1.319147434 -1.1777219872 1.680234961 0 5.0723246555 0.2042497905 0.483288419 0 4.3227449052 0.4413230487 -1.9340519925 0 -0.6765257306 0.5637247681 0.0062129588 0 3.3201065537 -2.0930647928 -0.5492226741 0 -1.7835399418 0.7369201031 -1.0498251425 0 -2.9677980016 1.5011564708 -0.5088795081 0 1.2677341851 -3.4608184643 -1.172831545 0 2.4324383353 -4.1294554394 0.5881319437 0 -4.0264419192 0.8356770008 0.1194529557 0 -3.0104280015 2.8985110183 -0.5735787748 0 0.754146001 -4.6207729681 -0.6621272347 0 -5.1002140312 1.5350682771 0.6682156571 0 -4.0740071298 3.6184687616 -0.0319711107 0 -5.1081441141 2.9230963359 0.5850854962 0 3.5253047082 2.2903773122 0.3994346179 0 2.4008451614 1.8649991546 -0.9138755864 0 0.1912506824 -1.2120349837 -0.8477097731 0 0.8881647912 0.2775884173 -1.4555364127 0 0.7831171397 -2.0905923878 1.4257364394 0 0.6695338295 -0.5656964404 2.3080785399 0 2.2160309469 -1.4235644652 2.2502845203 0 5.6550062604 -0.6970375092 0.2958362356 0 4.7277855602 0.1953378567 1.5203676173 0 5.7237558303 1.0710437299 0.3429053339 0 3.4617374639 0.4063185608 -2.6063412062 0 4.8211576365 1.4062492956 -2.0656641574 0 5.021967864 -0.3456939481 -2.2145338804 0 -1.0951126381 0.0460019995 0.8748329728 0 -0.3498454379 1.548893777 0.3515599058 0 -2.1090618189 -0.2495266817 -1.3962723301 0 -1.3722661812 1.2621494306 -1.9183890966 0 1.0110452459 -2.8679620561 -2.0337535529 0 3.1977420817 -4.1191452663 1.3485122928 0 -4.0177532016 -0.2477708432 0.1818915414 0 -2.2021621087 3.4382025034 -1.0566588242 0 -0.0870083831 -5.189387434 -1.0280538589 0 -5.9149108726 1.0077601828 1.1490927625 0 -4.096991318 4.6996247507 -0.0918261248 Gaussian 16 6-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C19H24ClN3O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/oxpoconazole/octanol/CONF314/ #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 oxpoconazole CONF314 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 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 1349 A 1199 A 1199 1731 1349 96 96 2317.6625402711 49 49 49 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 -0.0595006293 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 9.056638 0.000000 12.754329 4.476728 0.000000 10.605570 2.275852 2.281398 0.000000 11.339880 4.253434 2.294433 2.374544 0.000000 11.925105 5.991678 4.173938 4.484747 2.217555 0.000000 9.199156 1.427682 3.705869 1.516509 2.958699 4.665243 0.000000 11.067958 2.340983 2.822813 1.504897 3.778798 5.919677 2.478182 0.000000 9.817792 1.426415 4.252507 2.325177 4.665257 6.687768 2.303692 1.535880 0.000000 8.272721 2.439827 4.507679 2.510077 3.447750 5.005772 1.540039 3.404092 3.019082 0.000000 9.263210 2.360585 4.260829 2.551162 2.999798 4.045399 1.522089 3.663979 3.578855 2.559708 0.000000 12.119550 3.084707 3.060198 2.497710 4.399592 6.343257 3.438639 1.534565 2.515676 4.689681 4.174789 0.000000 11.754180 3.646267 3.025364 2.521005 4.389379 6.602542 3.645556 1.527935 2.528482 4.101251 4.970511 2.541969 0.000000 6.765455 2.946133 5.990474 3.881611 4.785199 6.007298 2.571641 4.589630 3.760566 1.530871 3.133321 5.779801 5.363983 0.000000 11.581514 3.561979 1.224771 1.340992 1.449405 3.599457 2.581589 2.466984 3.617866 3.373702 3.132439 3.068225 3.057149 4.831160 0.000000 6.072420 4.360019 6.968738 5.033304 5.697796 6.789213 3.931147 5.708862 4.911769 2.539470 4.554750 7.045357 6.177050 1.539706 5.857186 0.000000 4.563527 5.300037 8.383182 6.351910 7.047351 7.956270 5.099462 6.951351 5.955786 3.885146 5.508767 8.204263 7.503758 2.528641 7.242776 1.509684 0.000000 10.903934 4.921539 3.335384 3.233012 1.385475 2.258154 3.518422 4.638554 5.338082 3.388880 3.654471 5.536277 5.013906 4.622471 2.543987 5.190993 6.557573 0.000000 11.955592 5.066107 3.048121 3.434678 1.369167 1.313967 3.842023 4.788193 5.667974 4.504492 3.338388 5.075529 5.552179 5.659525 2.495680 6.643718 7.878437 2.214634 0.000000 4.028181 6.181361 9.123562 7.167704 7.515226 8.050003 5.841554 7.946849 7.029251 4.711942 5.921583 9.127904 8.607050 3.362844 7.937029 2.531319 1.399425 6.939609 8.160229 0.000000 4.027788 5.683670 9.152353 7.027421 8.066015 9.165300 5.804858 7.362149 6.169835 4.705352 6.359290 8.585272 7.852648 3.351788 8.061767 2.530719 1.399501 7.687838 8.964746 2.401637 0.000000 11.279289 5.913019 4.293667 4.380110 2.189982 1.382659 4.494948 5.839865 6.514061 4.413632 4.202438 6.575674 6.322777 5.419642 3.603638 5.940962 7.166196 1.367511 2.149699 7.296419 8.409488 0.000000 2.734773 7.233657 10.443781 8.428056 8.840683 9.296309 7.045910 9.136126 8.104827 6.009197 7.042131 10.260888 9.836678 4.577202 9.249179 3.819559 2.435960 8.300548 9.425184 1.394014 2.787155 8.598705 0.000000 2.734437 6.808957 10.469139 8.307849 9.317974 10.286540 7.015207 8.627142 7.364179 6.003944 7.417628 9.776388 9.177015 4.569004 9.357461 3.819108 2.436011 8.941592 10.136503 2.787314 1.393872 9.570437 2.425679 0.000000 1.770725 7.492435 11.039237 8.918130 9.644254 10.326353 7.544648 9.421235 8.233754 6.541269 7.702346 10.537762 10.072086 5.053807 9.873395 4.301778 2.792804 9.192196 10.324673 2.396709 2.396564 9.634934 1.390538 1.390590 0.000000 10.146959 2.046032 4.983022 3.256043 5.607430 7.595649 3.232648 2.196263 1.089129 4.028372 4.305263 2.598505 3.082219 4.559751 4.489613 5.718165 6.603657 6.375335 6.514923 7.695675 6.635690 7.521319 8.662696 7.726544 8.658593 0.000000 9.341677 2.086071 4.740119 2.832071 5.034713 7.082097 2.708526 2.191439 1.095530 2.829061 4.142177 3.441941 2.600252 3.465558 4.079741 4.335911 5.396178 5.451177 6.179847 6.590697 5.519586 6.696285 7.673184 6.765805 7.729901 1.780489 0.000000 8.614279 3.361422 4.407440 2.825618 2.924277 4.227269 2.147488 4.007289 3.945080 1.090104 2.768363 5.253789 4.580718 2.153031 3.264207 2.781919 4.178014 2.514269 3.949165 4.787218 5.217517 3.459882 6.151764 6.495508 6.872830 4.993814 3.788776 0.000000 8.610179 2.742314 4.478786 2.614878 3.870193 5.663202 2.157728 3.148121 2.776764 1.093795 3.483782 4.612116 3.471617 2.160287 3.515074 2.741093 4.154723 3.768246 5.097391 5.190897 4.779760 4.964011 6.477056 6.149079 6.864297 3.800887 2.258644 1.753317 0.000000 9.358049 3.321298 4.366458 3.007690 2.580939 3.173409 2.178790 4.355558 4.440771 2.738607 1.088775 4.954978 5.497976 3.345296 3.215087 4.550930 5.541910 2.977403 2.752963 5.779385 6.578708 3.280522 6.952182 7.636095 7.781435 5.269325 4.872118 2.508132 3.731092 0.000000 8.441976 2.484907 5.311686 3.439170 4.056968 4.902394 2.128937 4.339773 3.884349 2.885433 1.091220 4.827758 5.688208 2.895868 4.185996 4.357740 5.043542 4.566871 4.332023 5.367133 5.817800 5.027219 6.355498 6.744201 6.965769 4.467159 4.391664 3.256610 3.863124 1.765428 0.000000 10.192329 2.693271 4.019984 2.681841 3.117369 4.096676 2.159741 3.634711 3.785115 3.492569 1.090777 3.732354 5.042293 4.165580 3.082929 5.617382 6.560416 4.094801 3.182991 6.972308 7.346456 4.565237 8.048844 8.378268 8.678127 4.351230 4.567353 3.707027 4.288386 1.782708 1.769444 0.000000 12.974626 3.950704 2.456338 2.784745 4.170898 6.013736 3.990512 2.181371 3.471276 5.229191 4.576821 1.089484 2.836051 6.462329 2.848644 7.694089 8.934897 5.389214 4.717189 9.803610 9.421974 6.350734 10.990711 10.648228 11.359333 3.670287 4.314742 5.605849 5.171071 5.191722 5.377853 4.021724 0.000000 11.770622 2.787785 3.612723 2.738056 4.509438 6.241098 3.278653 2.173195 2.689313 4.710472 3.678269 1.092849 3.486772 5.624496 3.391394 7.021151 8.065049 5.709007 4.984127 8.888706 8.460006 6.614228 9.955432 9.570744 10.249923 2.663014 3.758718 5.307413 4.858545 4.560136 4.203459 3.076123 1.776387 0.000000 12.532297 3.670196 3.942445 3.438567 5.447692 7.427213 4.291019 2.157060 2.811540 5.436787 5.123082 1.093344 2.746619 6.429179 4.072469 7.642698 8.743777 6.533863 6.159391 9.755598 8.970259 7.622591 10.838795 10.130452 10.991761 2.514589 3.640275 6.102346 5.219857 5.964761 5.664449 4.708004 1.770043 1.773481 0.000000 11.195020 3.812614 3.412680 2.702827 4.349342 6.535158 3.616529 2.171718 2.801369 3.643443 5.047238 3.490077 1.092946 4.896472 3.240172 5.481330 6.851054 4.671547 5.642461 7.980422 7.227176 6.031805 9.236006 8.586777 9.484843 3.548014 2.473395 4.050671 2.822091 5.446762 5.735219 5.337328 3.801376 4.321703 3.775797 0.000000 12.017817 4.067208 4.002762 3.442653 5.456050 7.667898 4.393308 2.147622 2.726641 4.841522 5.742190 2.829319 1.093993 5.935238 4.098530 6.715799 7.943577 6.091988 6.587309 9.131282 8.110912 7.405099 10.291954 9.389024 10.388375 2.921922 2.719371 5.456635 4.136975 6.381501 6.344618 5.781172 3.270444 3.786113 2.593888 1.772066 0.000000 12.710717 4.464687 2.497646 2.899034 4.299748 6.440528 4.270599 2.178978 3.485183 4.803233 5.438049 2.753765 1.089485 6.183170 2.953455 6.988815 8.375946 4.988328 5.373774 9.418962 8.816858 6.237032 10.691402 10.159475 11.006454 4.002712 3.667310 5.094564 4.248869 5.853554 6.280614 5.382350 2.612688 3.785333 3.006684 1.775769 1.769687 0.000000 6.579749 3.313849 6.319686 4.278666 4.837845 5.705241 2.839096 5.162704 4.411190 2.168961 2.823973 6.181879 6.115496 1.094419 5.108591 2.157686 2.745739 4.698273 5.473596 3.128398 3.728691 5.249837 4.277949 4.739053 4.946317 5.158632 4.327811 2.490892 3.068818 2.897633 2.354219 3.874941 6.815530 5.860474 6.915969 5.745719 6.745298 6.864130 0.000000 6.591562 2.595718 6.347273 4.106411 5.446704 6.825340 2.791832 4.485668 3.347795 2.163218 3.461986 5.587965 5.318255 1.093866 5.248221 2.163021 2.756141 5.480652 6.327774 3.752321 3.123467 6.349106 4.760931 4.277805 4.958263 3.945742 3.044265 3.058392 2.532683 3.960217 3.055911 4.361695 6.411362 5.383360 6.092376 4.958107 5.709868 6.247454 1.757248 0.000000 6.536656 4.945152 6.902608 5.199254 5.402366 6.251704 4.215733 6.085119 5.528081 2.759226 4.698836 7.437135 6.491118 2.163447 5.795860 1.095019 2.142378 4.665305 6.294198 2.674217 3.376304 5.276810 4.048936 4.547935 4.794352 6.435974 5.004317 2.553190 3.043802 4.440490 4.641419 5.777730 7.958910 7.446286 8.131524 5.738310 7.156649 7.178467 2.504666 3.063344 0.000000 6.536190 4.499571 6.937811 5.066652 5.963298 7.297240 4.190246 5.529543 4.727729 2.760489 5.113392 6.958445 5.753882 2.162393 5.928781 1.095178 2.142327 5.461857 7.058883 3.373326 2.677642 6.380329 4.545614 4.050953 4.794050 5.515049 3.950803 3.116493 2.508613 5.202858 5.037162 6.121011 7.623894 7.083344 7.450067 4.957148 6.196850 6.599931 3.059071 2.506040 1.760863 0.000000 10.566978 4.921615 3.611995 3.304085 2.158330 3.316992 3.586844 4.554546 5.156102 3.078684 4.092133 5.680491 4.682805 4.334263 2.852378 4.666154 6.102920 1.076362 3.238211 6.612830 7.180290 2.240469 8.002175 8.481667 8.822650 6.233007 5.058319 2.195645 3.200613 3.553073 4.926313 4.678809 5.630833 5.985795 6.585888 4.129729 5.725981 4.741521 4.624604 5.200996 4.122821 4.769833 0.000000 12.510455 5.169814 3.116176 3.664782 2.143577 2.141544 4.148957 4.837743 5.774159 5.102779 3.505871 4.791077 5.730509 6.224226 2.778736 7.358435 8.547022 3.242761 1.078876 8.845885 9.564691 3.203976 10.064244 10.707695 10.916214 6.487683 6.446970 4.723735 5.703341 3.154585 4.465378 3.007176 4.342476 4.580975 5.859185 6.015844 6.694928 5.501094 6.000119 6.760618 7.118283 7.779200 4.217443 0.000000 4.876394 6.273169 8.794966 6.989170 6.999625 7.290018 5.706266 7.945113 7.202427 4.594419 5.620707 9.106299 8.632264 3.442846 7.601567 2.734676 2.153675 6.332087 7.539063 1.085280 3.388883 6.527368 2.141669 3.872559 3.377265 7.961611 6.845649 4.439099 5.198577 5.290699 5.156783 6.672391 9.683858 8.858460 9.831693 8.009048 9.268961 9.352486 3.017996 4.087828 2.476632 3.699951 6.087963 8.271150 0.000000 4.875952 5.366574 8.848123 6.729680 8.020465 9.351532 5.638859 6.865014 5.621764 4.582205 6.418486 8.108517 7.233638 3.423432 7.832488 2.733536 2.153696 7.723352 9.025204 3.388860 1.085323 8.593166 3.872443 2.141561 3.377187 6.020099 4.866522 5.234195 4.438322 6.755868 5.966515 7.354800 8.981344 8.073501 8.389422 6.608600 7.380647 8.236905 4.057492 2.997273 3.704504 2.483247 7.144727 9.594651 4.291477 0.000000 11.281061 6.771234 5.298275 5.347965 3.245763 2.156230 5.346059 6.802111 7.395806 5.033696 5.040393 7.615392 7.209137 5.874993 4.628707 6.164399 7.302867 2.200963 3.175394 7.289534 8.612028 1.079243 8.557328 9.719397 9.676074 8.428132 7.481098 3.991151 5.569697 4.047312 5.751578 5.498447 7.409766 7.659762 8.650867 6.811499 8.286685 7.139380 5.660968 6.883084 5.350375 6.638291 2.757928 4.193217 6.429175 8.883130 0.000000 2.873352 8.021191 11.097874 9.148049 9.354030 9.571818 7.751024 9.954049 8.980732 6.764984 7.575622 11.036678 10.706831 5.379965 9.888627 4.687944 3.417278 8.772110 9.817530 2.157797 3.870214 8.912756 1.083064 3.405824 2.153483 9.556399 8.610604 6.797052 7.321139 7.385113 6.868328 8.557814 11.725927 10.680115 11.666726 10.118624 11.214126 11.522202 4.922464 5.647906 4.748067 5.487238 8.551059 10.457790 2.472053 4.955491 8.781176 0.000000 2.872376 7.333373 11.140539 8.951509 10.142142 11.224460 7.701937 9.114292 7.769099 6.757074 8.186450 10.228172 9.613474 5.367948 10.067928 4.687520 3.417486 9.825563 11.002202 3.870363 2.157943 10.522765 3.405662 1.083055 2.153298 8.009070 7.136718 7.342214 6.801904 8.498559 7.496860 9.101273 11.152386 10.038150 10.478677 9.049290 9.709569 10.635626 5.621558 4.915770 5.490678 4.751494 9.334425 11.535095 4.955595 2.472340 10.712098 4.298206 0.000000 C19H24ClN3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.67519999999973 AuxInfo=1/0/N:12,13,11,14,16,20,21,23,24,10,22,18,9,19,17,25,15,8,7,1,6,5,4,3,2/E:(1,2)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,21.2,24.1/rA:49ClOO1NNN2CCCCCCCCC3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s4;s2s8;s7;s7;s8;s8;s10;s3s4s5;s14;s16;s5;s5s6;s17;s17;s6s18;s20;s21;s1s23s24;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3813379 0.0801184 0.0707266 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= 1199 RedAO= T EigKep= 1.07D-06 NBF= 1199 NBsUse= 1197 1.00D-06 EigRej= 8.65D-07 NBFU= 1197 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= 1311 1311 1311 1311 1311 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.78581801982 -1513.85401428408 -0.068196264264 -1513.85394721921 0.000067064874 -1513.85433029087 -0.000383071666 -1513.85438234842 -0.000052057545 -1513.85438709898 -0.000004750567 -1513.85438776097 -0.000000661986 -1513.85438780293 -0.000000041954 -1513.85438780981 -0.000000006887 -1513.85438780982 -0.000000000005 -1513.85438780976 0.000000000054 -1513.85438780996 -0.000000000197 -1513.85438781 12 1.507756530815e+03 -8.179013003771e+03 2.839802207879e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243048365 LenY= 4241227215 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. PT57512.500S Mon Dec 6 11:48:33 2021 GINC-BELVIS9 PAULAPLA 06-Dec-2021 0 Single Point oxpoconazole CONF314 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1513.8543878 RMSD=2.819e-09 Dipole=0.3797133,2.0682602,-0.9437393 Quadrupole=-4.7621984,-10.967782,15.7299803,28.2193842,6.1691935,-4.2637657 PG=C01 [X(C19H24Cl1N3O2)] 0 -6.4666161428 3.8248059933 1.2756953842 0 2.1024490103 0.9150394457 0.9192169422 0 4.4287951673 -2.419212312 -0.9548094687 0 2.9316802414 -0.8408028921 -0.2677516206 0 2.3351473682 -3.1376945405 -0.3507838692 0 1.4824639515 -5.0252863682 0.4413523852 0 1.6812182559 -0.3642811178 0.445741669 0 3.8803840467 0.3083866739 -0.4776081533 0 2.9712711876 1.4750667598 -0.0637268221 0 0.5175679239 -0.2148646878 -0.5519126663 0 1.319147434 -1.1777219872 1.680234961 0 5.0723246555 0.2042497905 0.483288419 0 4.3227449052 0.4413230487 -1.9340519925 0 -0.6765257306 0.5637247681 0.0062129588 0 3.3201065537 -2.0930647928 -0.5492226741 0 -1.7835399418 0.7369201031 -1.0498251425 0 -2.9677980016 1.5011564708 -0.5088795081 0 1.2677341851 -3.4608184643 -1.172831545 0 2.4324383353 -4.1294554394 0.5881319437 0 -4.0264419192 0.8356770008 0.1194529557 0 -3.0104280015 2.8985110183 -0.5735787748 0 0.754146001 -4.6207729681 -0.6621272347 0 -5.1002140312 1.5350682771 0.6682156571 0 -4.0740071298 3.6184687616 -0.0319711107 0 -5.1081441141 2.9230963359 0.5850854962 0 3.5253047082 2.2903773122 0.3994346179 0 2.4008451614 1.8649991546 -0.9138755864 0 0.1912506824 -1.2120349837 -0.8477097731 0 0.8881647912 0.2775884173 -1.4555364127 0 0.7831171397 -2.0905923878 1.4257364394 0 0.6695338295 -0.5656964404 2.3080785399 0 2.2160309469 -1.4235644652 2.2502845203 0 5.6550062604 -0.6970375092 0.2958362356 0 4.7277855602 0.1953378567 1.5203676173 0 5.7237558303 1.0710437299 0.3429053339 0 3.4617374639 0.4063185608 -2.6063412062 0 4.8211576365 1.4062492956 -2.0656641574 0 5.021967864 -0.3456939481 -2.2145338804 0 -1.0951126381 0.0460019995 0.8748329728 0 -0.3498454379 1.548893777 0.3515599058 0 -2.1090618189 -0.2495266817 -1.3962723301 0 -1.3722661812 1.2621494306 -1.9183890966 0 1.0110452459 -2.8679620561 -2.0337535529 0 3.1977420817 -4.1191452663 1.3485122928 0 -4.0177532016 -0.2477708432 0.1818915414 0 -2.2021621087 3.4382025034 -1.0566588242 0 -0.0870083831 -5.189387434 -1.0280538589 0 -5.9149108726 1.0077601828 1.1490927625 0 -4.096991318 4.6996247507 -0.0918261248