Gaussian 16 GINC-DEPAZ22 PAULAPLA Optimization oxpoconazole CONF378 water EM64L-G16RevC.01 2-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=Water) 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-2927461/Gau-9616.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2927461/" chk=/home/paulapla/almacen/ADAMA/censo_results/oxpoconazole/water/CONF378/opt-b #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 CONF378 water 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 1.7348 1.4118 1.4083 1.2154 1.4898 1.4861 1.3329 1.4298 1.3726 1.3567 1.3037 1.3695 1.5356 1.5202 1.5266 1.525 1.5215 1.0903 1.0955 1.5227 1.094 1.0892 1.09 1.0874 1.0906 1.0905 1.0881 1.0901 1.0905 1.0914 1.0876 1.5302 1.0922 1.0943 1.5013 1.0926 1.0931 1.392 1.393 1.3597 1.0771 1.0781 1.3876 1.0833 1.3867 1.0836 1.078 1.3854 1.0815 1.3859 1.0815 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 109.6776 110.9036 119.7544 129.2463 124.6709 127.5583 107.1576 105.5451 102.763 110.559 107.3818 113.4403 111.6974 110.5804 98.6497 111.7057 115.4513 110.107 108.8908 111.2578 105.1597 108.9119 111.9832 111.9231 110.9272 107.9578 116.7294 105.9593 109.0709 109.2693 109.3802 105.8582 111.1102 111.7132 109.6389 108.5392 108.1936 107.515 109.4499 112.2155 111.9103 107.1266 107.7695 108.1604 111.9894 107.9566 113.6107 107.2265 109.0463 106.6743 111.7542 110.7553 110.92 108.4616 108.2807 106.4784 125.7319 117.9559 116.3095 110.9984 109.5646 109.3745 110.1272 109.8556 106.8265 121.1663 120.5858 118.163 105.1672 122.6192 132.195 111.564 122.3641 126.0074 121.3493 119.7728 118.8778 121.4193 119.7544 118.8263 110.5462 121.9749 127.4787 119.0746 120.2328 120.6927 119.0093 120.2477 120.7429 119.5237 119.4922 120.9841 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22.6952 -98.6754 140.6073 -36.6772 -156.7913 83.8833 0.074 119.4584 -114.7475 -176.6914 -57.3069 68.4871 -19.925 95.8489 -135.7159 156.4484 -87.7777 40.6575 3.1847 -177.4194 -172.9124 6.4834 67.2419 -112.2029 -102.6054 77.9498 -172.9994 8.3945 -1.4088 179.9851 172.4105 -4.8306 1.1373 -176.1037 -0.3562 176.7629 -0.5783 179.2788 68.4507 -53.4414 -166.9934 -46.3703 -168.2624 78.1856 -172.7569 65.3511 -48.201 -59.0386 179.5892 60.5079 52.9051 -68.4671 172.4517 -179.7424 58.8854 -60.1959 32.9524 151.0529 -88.3014 -84.0524 34.0481 154.6939 153.7155 -88.184 32.4617 -172.5245 68.6874 -53.1254 -63.9763 177.2356 55.4228 56.8456 -61.9425 176.2447 41.4136 159.2277 -82.6835 -68.3964 49.4178 167.5065 170.07 -72.1159 45.9729 173.9941 -64.9523 53.057 -65.8619 55.1917 173.2009 49.5953 170.6489 -71.3419 -178.1465 60.0117 -56.7722 59.4775 -62.3643 -179.1482 -55.6874 -177.5292 65.6869 -91.6789 84.9101 29.8338 -153.5772 147.2295 -36.1815 176.6017 -3.4096 -0.0676 179.9211 -176.5956 3.5115 0.0939 -179.799 1.2448 -178.6024 179.6602 -0.1871 -0.095 179.9021 179.9162 -0.0867 0.0431 -179.9166 179.937 -0.0227 -179.8462 0.2372 0.1567 -179.7599 179.8717 -0.2116 -0.1688 179.7479 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2401.8550938217 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= 1.09D-06 NBF= 702 NBsUse= 702 1.00D-06 EigRej= -1.00D+00 NBFU= 702 Berny optimization. local minimum Step number 13 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00078 0.00310 0.00331 0.00373 0.00433 0.00477 0.00501 0.00762 0.01112 0.01283 0.01609 0.01777 0.01875 0.02196 0.02221 0.02230 0.02248 0.02267 0.02270 0.02274 0.02279 0.02320 0.02486 0.02524 0.02692 0.03231 0.03439 0.03671 0.04012 0.04253 0.04517 0.04683 0.04805 0.04895 0.04960 0.05423 0.05462 0.05514 0.05561 0.05719 0.05745 0.05813 0.05883 0.05963 0.06452 0.07761 0.08208 0.08705 0.08902 0.09207 0.09257 0.10634 0.11251 0.12107 0.12635 0.12733 0.14034 0.14771 0.15035 0.15754 0.15907 0.15993 0.15994 0.15998 0.16000 0.16000 0.16000 0.16005 0.16008 0.16036 0.16103 0.16133 0.16207 0.16448 0.17729 0.19218 0.21182 0.21950 0.22000 0.22033 0.22972 0.23476 0.23606 0.24527 0.24898 0.24994 0.25000 0.25969 0.26599 0.27691 0.28673 0.29494 0.29911 0.29950 0.30425 0.30755 0.30998 0.31654 0.32308 0.33873 0.34272 0.34365 0.34405 0.34459 0.34515 0.34669 0.34694 0.34761 0.34762 0.34774 0.34799 0.34811 0.34972 0.35057 0.35214 0.35442 0.35574 0.35618 0.35792 0.35812 0.36176 0.36300 0.36400 0.37149 0.39573 0.41168 0.42688 0.43102 0.43235 0.45435 0.46881 0.47503 0.47664 0.47904 0.48906 0.51239 0.55121 0.56793 0.64525 0.78996 0.96648 -6.22565568e-08 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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1.91859 1.93161 1.90283 1.90955 1.90417 1.89675 1.90172 1.94388 1.93594 1.88620 1.89572 1.89915 1.93961 1.87914 1.96542 1.89095 1.90801 1.87809 1.94915 1.93033 1.92402 1.89661 1.89583 1.86556 2.19174 2.05547 2.03595 1.94790 1.90917 1.90126 1.91744 1.91401 1.87244 2.11420 2.10352 2.06430 1.83871 2.12288 2.32124 1.94403 2.13074 2.20761 2.11793 2.08761 2.07764 2.11832 2.08658 2.07829 1.92799 2.12529 2.22990 2.07239 2.10668 2.10412 2.07218 2.10697 2.10404 2.08140 2.08053 2.12125 0.37432 -1.74098 2.42041 -0.63408 -2.72497 1.46428 0.02673 2.10433 -1.97219 -3.07334 -0.99574 1.21092 -0.37088 1.64637 -2.40245 2.72370 -1.54223 0.69214 0.05174 -3.09811 -3.03931 0.09403 1.19882 -1.93518 -1.77572 1.37346 -3.02611 0.14089 -0.02270 -3.13889 3.01421 -0.08688 0.01660 -3.08448 -0.00321 3.09570 -0.01180 3.12749 1.23004 -0.89916 -2.89231 -0.77094 -2.90014 1.38990 -2.97444 1.17955 -0.81360 -0.97920 -3.09053 1.10733 0.96965 -1.14168 3.05618 -3.08815 1.08370 -1.00162 0.58657 2.63402 -1.51232 -1.43848 0.60897 2.74582 2.68961 -1.54612 0.59072 -3.04095 1.16314 -0.95495 -1.15229 3.05180 0.93371 0.97890 -1.10020 3.06489 0.72205 2.79032 -1.42538 -1.19869 0.86957 2.93706 2.94675 -1.26818 0.79931 3.04674 -1.12187 0.93749 -1.15056 0.96401 3.02337 0.89407 3.00865 -1.21518 -3.11292 1.04468 -0.99701 1.03622 -1.08936 -3.13105 -0.98733 -3.11291 1.12859 -1.63084 1.45808 0.48996 -2.70431 2.54385 -0.65041 3.09254 -0.05065 0.00247 -3.14072 -3.09304 0.04941 -0.00264 3.13980 0.02153 -3.11759 3.13355 -0.00556 -0.00195 3.13844 3.14123 -0.00157 0.00229 -3.13755 -3.14015 0.00320 3.14051 0.00158 0.00011 -3.13882 -3.14068 -0.00174 -0.00083 3.13810 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000005 0.000936 0.000238 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.048790e-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 1.7713 1.4338 1.4287 1.229 1.5068 1.5075 1.3371 1.4458 1.3843 1.3673 1.3167 1.3854 1.5399 1.5235 1.5338 1.5326 1.5284 1.0893 1.0933 1.5289 1.0944 1.0903 1.0907 1.0899 1.0922 1.0929 1.0893 1.0915 1.0914 1.0935 1.0891 1.539 1.0932 1.0945 1.5089 1.0943 1.0948 1.399 1.4001 1.3659 1.0773 1.0775 1.3947 1.0849 1.3936 1.085 1.0784 1.3902 1.0829 1.391 1.0828 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 109.5148 110.6703 119.5139 129.7638 124.4938 127.7081 107.2537 105.5303 102.7944 110.2683 107.3382 113.4008 111.099 111.4406 98.7356 110.7721 114.9554 110.191 109.5338 111.8705 105.3531 108.1719 111.0311 111.8845 110.9838 109.3391 116.4008 105.2655 108.4734 109.9209 109.3791 106.9567 109.927 110.6732 109.0228 109.4095 109.1007 108.6762 108.96 111.3765 110.9206 108.0714 108.6166 108.8133 111.1307 107.6671 112.6102 108.3438 109.3209 107.6064 111.6786 110.5994 110.2378 108.6678 108.6227 106.889 125.5772 117.7699 116.6513 111.6071 109.3874 108.9341 109.8611 109.6644 107.2827 121.1355 120.5227 118.2752 105.3513 121.6318 132.9962 111.3834 122.0817 126.488 121.3486 119.6112 119.0402 121.3708 119.5517 119.0774 110.4641 121.7715 127.7643 118.7399 120.7036 120.5565 118.7276 120.7203 120.552 119.256 119.2061 121.5377 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21.4402 -99.7591 138.6735 -36.3224 -156.1205 83.9047 1.5357 120.5711 -112.995 -176.0925 -57.0571 69.3768 -21.2494 94.33 -137.649 156.0652 -88.3553 39.6656 2.962 -177.5054 -174.1507 5.382 68.7083 -110.8621 -101.7289 78.7007 -173.3868 8.0691 -1.2971 -179.8412 172.6903 -4.9701 0.9333 -176.727 -0.1592 177.3751 -0.6983 179.1824 70.4699 -51.5216 -165.7212 -44.1777 -166.1692 79.6311 -170.4309 67.5777 -46.622 -56.1081 -177.0791 63.4407 55.5535 -65.4174 175.1023 -176.9381 62.0909 -57.3893 33.6031 150.9138 -86.655 -82.4253 34.8854 157.3166 154.0971 -88.5922 33.839 -174.2377 66.6384 -54.7195 -66.0241 174.8519 53.494 56.0826 -63.0413 175.6008 41.3725 159.8754 -81.6658 -68.6779 49.825 168.2838 168.8396 -72.6575 45.8013 174.5836 -64.2597 53.7327 -65.9071 55.2496 173.242 51.2426 172.3993 -69.6083 -178.3535 59.8593 -57.1207 59.3746 -62.4126 -179.3926 -56.5662 -178.3534 64.6666 -93.4508 83.5314 28.0624 -154.9554 145.7416 -37.2761 177.1894 -2.9017 0.1411 -179.95 -177.2182 2.8305 -0.1511 179.8976 1.2451 -178.6267 179.5501 -0.3217 -0.1115 179.8196 179.979 -0.0899 0.1311 -179.7681 -179.9174 0.1834 179.9376 0.0901 0.0064 -179.8411 -179.9473 -0.0997 -0.0479 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0622887100 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 9.254247 0.000000 9.097882 4.131637 0.000000 8.916756 2.267630 2.268495 0.000000 9.133956 4.596914 2.269574 2.347464 0.000000 10.446163 6.446213 4.275511 4.328645 2.200084 0.000000 9.129466 1.411801 2.799667 1.489840 3.735064 5.766223 0.000000 8.955285 2.331983 3.667281 1.486061 2.913013 4.404466 2.451100 0.000000 8.655799 1.408250 4.463186 2.285018 4.270293 5.915220 2.305492 1.526615 0.000000 8.175588 2.423581 2.938853 2.529361 4.380022 6.563433 1.535561 3.571751 3.206619 0.000000 10.543356 2.363568 3.130883 2.491031 4.361282 6.209014 1.520187 3.497316 3.508938 2.511983 0.000000 10.420268 3.057319 4.472456 2.492049 3.480353 4.389990 3.318336 1.525003 2.501373 4.721044 3.815569 0.000000 8.121850 3.623367 4.261986 2.542970 2.913113 4.032799 3.701221 1.521506 2.479836 4.456767 4.897516 2.514584 0.000000 6.670619 3.107119 3.502620 3.010993 4.491174 6.623500 2.603828 3.713444 3.295120 1.522705 3.912046 5.138251 4.092383 0.000000 8.954900 3.533271 1.215394 1.332931 1.429838 3.579028 2.442831 2.547828 3.570425 3.031903 3.081852 3.366180 3.114614 3.427450 0.000000 6.019551 4.514260 4.318155 4.420720 5.589815 7.699885 3.938090 5.222415 4.792347 2.527268 5.023577 6.652821 5.465986 1.530152 4.568229 0.000000 4.519802 5.504222 5.303573 5.306576 6.163217 8.101511 5.097525 5.854771 5.447014 3.854469 6.341140 7.365198 5.721020 2.498324 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2.144458 4.325923 4.008770 2.736907 1.092186 4.608550 5.754280 4.221592 4.097208 5.175157 6.580518 6.593390 6.048341 7.327437 7.378338 7.626819 8.647459 8.690158 9.237672 4.569474 4.618536 2.530346 2.897196 1.778268 1.772870 0.000000 10.801015 3.612984 5.520436 3.438308 4.376928 5.054433 4.175794 2.152155 2.788166 5.535933 4.713203 1.092864 2.735189 5.813075 4.371340 7.349095 7.960820 5.301949 4.244291 8.499654 8.282641 5.625349 9.282652 9.081920 9.539578 2.478823 3.638480 6.047126 6.206920 4.092052 5.395198 5.442759 0.000000 10.967700 3.962322 4.386505 2.820405 3.080101 3.610311 3.897317 2.180026 3.472296 5.279021 4.187912 1.089267 2.825128 5.708985 3.289398 7.188881 7.904310 4.189067 2.658333 8.704667 8.044156 4.404033 9.545448 8.940480 9.637388 3.671494 4.306208 5.988778 5.662879 3.558133 4.544091 5.140844 1.766181 0.000000 11.201023 2.771274 4.614374 2.720905 4.133228 5.224919 3.082839 2.176045 2.716037 4.606419 3.159890 1.091536 3.484830 5.323518 3.685897 6.826143 7.738160 5.356937 4.091586 8.415535 8.179879 5.882213 9.407689 9.194728 9.748598 2.737491 3.779570 5.035895 5.141865 2.379374 3.858117 3.883413 1.774101 1.773361 0.000000 7.236322 3.880999 4.094499 2.712745 2.980068 4.344508 3.792500 2.174824 2.825515 4.192146 5.128075 3.480585 1.091398 3.504532 3.089214 4.752450 4.853093 3.002421 3.865632 5.512185 4.809181 3.868530 6.069851 5.432465 6.018186 3.531953 2.500089 5.048307 4.770508 5.291828 5.467040 5.921436 3.778070 3.764046 4.322245 0.000000 8.396010 3.989693 5.351652 3.443801 3.998981 4.876470 4.414245 2.132206 2.619851 5.202084 5.601501 2.852355 1.093533 4.756666 4.188137 6.135367 6.286236 4.284589 4.411862 6.707026 6.413237 4.780855 7.217206 6.942073 7.314379 2.753031 2.608048 5.872287 5.946644 5.463736 6.167575 6.346185 2.622067 3.311361 3.798324 1.771492 0.000000 8.816426 4.513584 4.423233 3.025440 2.550984 3.118257 4.410978 2.191363 3.463801 5.258847 5.398323 2.716715 1.089094 4.964920 3.240815 6.302548 6.547671 2.804883 2.777096 7.280254 6.406521 3.098966 7.831578 7.017917 7.696244 3.901890 3.648148 6.145152 5.717711 5.233776 5.682567 6.343470 2.927027 2.576465 3.760654 1.778712 1.761368 0.000000 6.575460 2.907505 4.343482 3.333873 5.003603 7.059802 2.911076 3.649580 2.880976 2.169951 4.335383 5.076469 3.982173 1.093214 4.032541 2.154185 2.745151 5.317040 6.197529 3.181719 3.679660 6.584270 4.316568 4.698782 4.942066 3.750058 2.120046 2.476503 3.060808 5.027721 4.814806 4.547423 5.547211 5.776688 5.270579 3.382235 4.348295 4.942519 0.000000 6.534822 3.493969 2.978204 2.637705 3.612719 5.695014 2.828555 3.364829 3.379366 2.166363 4.185567 4.832963 3.480271 1.094512 2.769502 2.154558 2.722858 3.757406 4.929750 3.760913 3.024009 5.091329 4.750909 4.185188 4.904354 4.433215 2.875342 3.067875 2.554609 4.886757 4.315910 4.722113 5.501400 5.225487 5.184301 2.712304 4.215354 4.164627 1.757356 0.000000 6.540703 4.676113 5.036849 5.034423 6.476477 8.644527 4.251773 5.838008 5.170350 2.774392 5.214928 7.190133 6.275611 2.164243 5.328164 1.094298 2.143839 6.691881 7.771823 2.664412 3.388270 8.053777 4.044985 4.558560 4.797206 6.042105 4.573510 2.622456 3.010186 6.199052 5.377211 5.105879 7.822450 7.790124 7.196645 5.568244 6.782342 7.113008 2.494011 3.058109 0.000000 6.534936 5.047447 3.897064 4.588754 5.464471 7.565285 4.174396 5.657971 5.458789 2.745905 5.061965 7.010357 5.972360 2.158787 4.433386 1.094794 2.141720 5.532878 6.793671 3.361709 2.690416 6.886524 4.537247 4.059070 4.792232 6.484531 4.970446 3.160806 2.456429 6.058988 4.902339 5.230969 7.783766 7.379850 7.118902 5.195629 6.703681 6.598024 3.053855 2.502648 1.762924 0.000000 7.349122 5.668974 3.149425 3.636701 2.154393 3.321569 4.819337 4.151054 5.165034 4.832206 5.795073 5.198138 3.520419 4.251845 2.785598 4.948886 5.027552 1.077341 3.238427 6.163202 4.353895 2.243510 6.669284 5.025535 6.156482 6.082746 4.962294 5.909656 4.760727 6.147472 5.563947 6.709804 5.861585 4.951824 5.909891 2.901790 4.475195 3.306643 4.813630 3.174346 6.003170 4.793045 0.000000 11.220947 5.232824 3.581803 3.309527 2.143693 2.140604 4.544706 3.551434 5.009947 5.651863 4.590689 3.139383 3.910254 6.121290 2.834696 7.381446 8.118801 3.242620 1.077504 9.179672 7.986064 3.203716 10.016263 8.922994 9.882131 5.535957 5.662508 6.545946 5.625086 4.176608 4.408389 5.668881 3.952312 2.201827 3.541359 4.477790 4.757152 3.308230 6.547535 5.448652 8.126771 7.256214 4.216135 0.000000 4.877085 5.819628 6.862690 6.387901 7.726414 9.717725 5.856763 6.707725 5.830701 4.664591 7.098323 8.154666 6.737157 3.507359 6.845262 2.738113 2.152766 7.679833 9.023415 1.084928 3.389387 8.959096 2.142774 3.873563 3.377152 6.486734 4.898843 4.535778 5.201600 7.932776 7.455630 7.036921 8.517763 8.857991 8.354282 5.914220 6.927414 7.663914 3.117168 4.134251 2.453867 3.680775 6.871090 9.508202 0.000000 4.876508 6.317379 4.547154 5.256051 5.226049 6.915880 5.524436 6.028019 6.175117 4.491746 6.661570 7.472109 5.701680 3.337837 4.816809 2.725488 2.153178 4.661608 6.558390 3.388890 1.085008 5.864653 3.873221 2.142182 3.377253 7.186123 5.502119 5.214801 4.351566 7.473442 6.473238 7.129454 8.125457 7.660564 7.923561 4.691269 6.410068 6.112653 3.975570 2.855317 3.719665 2.507091 3.636445 7.334558 4.290399 0.000000 9.220682 7.611190 5.136016 5.456043 3.241906 2.157663 6.894198 5.550683 6.900829 7.303243 7.628757 6.014501 4.656420 6.889550 4.603161 7.703064 7.705201 2.198368 3.176876 8.746799 6.902185 1.078419 9.061423 7.276733 8.372870 7.577742 6.909396 8.385214 7.231120 7.651528 7.361912 8.673332 6.475158 5.352557 6.883085 4.517934 5.405392 3.810412 7.324490 5.818747 8.748124 7.535801 2.761781 4.192409 9.484703 6.197060 0.000000 2.872472 7.785595 8.529686 8.065049 8.965110 10.672720 7.870559 8.158678 7.434544 6.806322 9.243629 9.645255 7.748246 5.414141 8.403113 4.690515 3.417254 8.575868 10.240227 2.158755 3.871083 9.703351 1.082856 3.406730 2.153090 7.999317 6.371434 6.870232 7.310221 10.004240 9.572082 9.323717 9.860946 10.276902 10.057094 6.810815 7.782795 8.569519 4.983402 5.656958 4.740828 5.475452 7.654653 10.897403 2.474363 4.956062 9.984677 0.000000 2.872051 8.165851 6.803849 7.200971 6.923923 8.199660 7.626664 7.609825 7.709229 6.689185 8.912473 9.075613 6.866684 5.306194 6.850019 4.683158 3.417620 6.019980 8.148519 3.871473 2.157835 6.943700 3.406533 1.082819 2.153773 8.578461 6.848159 7.337353 6.730932 9.644011 8.827315 9.394223 9.524833 9.263931 9.702645 5.780158 7.326818 7.214394 5.562553 4.801292 5.504804 4.764658 4.955100 9.060526 4.956365 2.474092 6.932472 4.298493 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3001974 0.1069482 0.0922563 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= 715 715 715 715 715 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 2387.1727271629 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 -0.0618982543 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2387.9384261039 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 -0.0622442348 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2386.8779180518 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 -0.0621063943 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2386.2672081016 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 -0.0620322618 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2387.3536381802 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 -0.0621062010 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2386.6629909832 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 -0.0620576020 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2386.7687149637 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 -0.0620694585 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2386.7723676013 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 -0.0620720333 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2386.7747181589 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 -0.0620734550 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2386.7233431587 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 -0.0620721642 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2386.7575433552 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 -0.0620734872 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2386.7412124097 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 -0.0620735382 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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= 1.12D-06 NBF= 702 NBsUse= 702 1.00D-06 EigRej= -1.00D+00 NBFU= 702 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= 715 715 715 715 715 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.04507631401 -1513.32002181447 -0.274945500460 -1513.69515860964 -0.375136795180 -1513.38140725319 0.313751356455 -1513.74092832427 -0.359521071077 -1513.76855265564 -0.027624331369 -1513.76886714812 -0.000314492480 -1513.76887493069 -0.000007782571 -1513.76887704721 -0.000002116525 -1513.76887715812 -0.000000110905 -1513.76887716983 -0.000000011714 -1513.76887717092 -0.000000001088 -1513.76887717090 0.000000000016 -1513.76887717109 -0.000000000189 -1513.76887717094 0.000000000153 -1513.76887717111 -0.000000000167 -1513.76887717 16 1.508742069612e+03 -8.347777878174e+03 2.923462759034e+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. -2.51847527e-02 -1.82295449e+00 1.44937717e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 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 -0.012440056 -0.001194257 -0.009278332 0.008612464 0.013487276 -0.000862756 -0.005630803 0.003482183 0.019535234 -0.001041362 -0.003318720 0.002645690 0.000193029 0.001942811 -0.000041651 0.004797810 -0.014694286 -0.003542238 -0.001273516 0.001547812 0.011851069 0.000390345 -0.001394740 -0.007313748 -0.003367286 0.000030113 -0.014066921 -0.001822261 0.003029445 0.002827905 0.004975406 -0.000584880 0.003981607 0.006331342 -0.002797765 -0.000522235 -0.004550832 -0.002607029 -0.004218665 0.000105353 -0.002039359 -0.002565060 0.003374116 0.001141356 -0.010089667 -0.000398431 0.001666049 0.002942218 0.001286333 0.000674417 0.002432114 -0.011160996 0.001477999 -0.000337877 0.016467401 0.004287493 0.003307377 0.002398642 0.004221045 -0.000442303 0.000716559 -0.004087149 0.003039553 -0.011951234 -0.006208324 -0.003520682 -0.000569044 0.004401619 -0.002875742 -0.002227585 -0.004534675 0.000753707 0.006288572 0.000625803 0.004629082 0.000937409 -0.000068949 0.000979941 0.000208223 -0.000045256 0.001818943 0.001566885 0.000355195 -0.000941120 0.000057954 -0.001739781 0.000182292 -0.000185692 -0.000723401 -0.002380278 -0.002083314 -0.001677744 0.000574355 -0.000887893 0.001881690 -0.001036149 -0.000712142 0.000711158 -0.001989035 -0.001207776 -0.000797750 0.001000110 -0.000297385 0.001718535 0.001647330 -0.000344317 0.000376156 0.001959245 0.001289000 0.001049975 -0.001440546 0.000752012 -0.001187948 0.001472834 0.000504356 0.000552857 -0.000594915 0.001091418 -0.001107686 0.000363886 0.000281950 0.001438809 -0.000158769 -0.000026005 -0.001211038 0.000784406 0.000620201 0.001194815 0.000320125 -0.000516396 0.000974175 -0.000118286 0.000944003 0.000900344 0.000203342 0.000763507 -0.000669020 0.000712241 -0.000355875 -0.000362536 -0.000249134 -0.000826098 0.000525417 -0.000929115 -0.001077994 -0.000642252 -0.000449383 0.019535234 0.004341389 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1513.77249653730 -1513.77254106784 -0.000044530538 -1513.77254147899 -0.000000411149 -1513.77254151313 -0.000000034135 -1513.77254152694 -0.000000013811 -1513.77254152782 -0.000000000888 -1513.77254152803 -0.000000000205 -1513.77254152814 -0.000000000114 -1513.77254152796 0.000000000180 -1513.77254153 9 1.508081837031e+03 -8.317066850182e+03 2.908521685677e+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) PT171843.700S Thu Dec 2 10:37:12 2021 1.42453620e-01 -1.91625928e+00 1.51724807e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1513.7725415 5.328E-9 1.018E-5 2.5236704,-8.4666126,5.9429423,9.9224145,-8.4878307,4.6076561 C01 [X(C19H24Cl1N3O2)] 1.2529916 1.814057 -1.0647034 -0.000012065 -0.000008006 -0.000008000 0.000008149 -0.000003796 0.000017123 -0.000009395 0.000003000 0.000001659 0.000007021 0.000016447 0.000011840 -0.000014987 0.000010412 -0.000031775 0.000031568 0.000001247 -0.000060291 -0.000007735 0.000017705 -0.000000871 -0.000003365 0.000010430 -0.000011985 -0.000009630 -0.000017173 0.000004973 0.000004097 -0.000012293 -0.000013259 -0.000011299 0.000005419 -0.000011317 -0.000014175 0.000009881 0.000002558 0.000012935 0.000002361 0.000004087 -0.000000931 -0.000002098 0.000006137 0.000020592 -0.000001786 -0.000003791 -0.000003518 -0.000008252 0.000001097 -0.000002201 -0.000002975 -0.000001623 -0.000006552 0.000006623 -0.000000895 -0.000005823 -0.000012120 0.000040199 0.000000268 -0.000002134 0.000004889 0.000001547 -0.000009283 0.000001383 0.000006998 -0.000002018 0.000029885 -0.000011543 -0.000006111 -0.000002320 -0.000007236 -0.000007494 -0.000003112 0.000018941 -0.000002540 0.000014696 -0.000003872 0.000011299 0.000001169 -0.000002214 0.000006123 0.000000376 -0.000004528 0.000003417 0.000006756 -0.000001639 -0.000002462 0.000006267 0.000002503 0.000001154 0.000000727 -0.000002251 -0.000002423 0.000004135 -0.000001818 0.000002780 0.000006078 0.000005076 0.000007879 -0.000002562 0.000003042 0.000002283 0.000000083 0.000005881 0.000007482 0.000004092 -0.000001732 0.000002364 -0.000001681 0.000002951 0.000008232 -0.000006106 0.000005800 0.000002630 -0.000003618 -0.000003434 0.000002460 -0.000000400 0.000002481 -0.000009362 -0.000003144 -0.000003974 -0.000001652 0.000003289 -0.000004312 -0.000005133 0.000003652 0.000003689 -0.000000542 -0.000006139 0.000006176 -0.000001693 -0.000004926 -0.000006241 -0.000003012 0.000003558 -0.000001405 -0.000006503 -0.000001232 0.000010549 0.000000664 -0.000004457 -0.000003446 -0.000002947 0.000003526 0.000001058 -0.000008482 -0.000000727 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-DEPAZ22 PAULAPLA Optimization oxpoconazole CONF378 water 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 CONF378 water 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/water/CONF378/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 1.7713 1.4338 1.4287 1.229 1.5068 1.5075 1.3371 1.4458 1.3843 1.3673 1.3167 1.3854 1.5399 1.5235 1.5338 1.5326 1.5284 1.0893 1.0933 1.5289 1.0944 1.0903 1.0907 1.0899 1.0922 1.0929 1.0893 1.0915 1.0914 1.0935 1.0891 1.539 1.0932 1.0945 1.5089 1.0943 1.0948 1.399 1.4001 1.3659 1.0773 1.0775 1.3947 1.0849 1.3936 1.085 1.0784 1.3902 1.0829 1.391 1.0828 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 24 109.5148 110.6703 119.5139 129.7638 124.4938 127.7081 107.2537 105.5303 102.7944 110.2683 107.3382 113.4008 111.099 111.4406 98.7356 110.7721 114.9554 110.191 109.5338 111.8705 105.3531 108.1719 111.0311 111.8845 110.9838 109.3391 116.4008 105.2655 108.4734 109.9209 109.3791 106.9567 109.927 110.6732 109.0228 109.4095 109.1007 108.6762 108.96 111.3765 110.9206 108.0714 108.6166 108.8133 111.1307 107.6671 112.6102 108.3438 109.3209 107.6064 111.6786 110.5994 110.2378 108.6678 108.6227 106.889 125.5772 117.7699 116.6513 111.6071 109.3874 108.9341 109.8611 109.6644 107.2827 121.1355 120.5227 118.2752 105.3513 121.6318 132.9962 111.3834 122.0817 126.488 121.3486 119.6112 119.0402 121.3708 119.5517 119.0774 110.4641 121.7715 127.7643 118.7399 120.7036 120.5565 118.7276 120.7203 120.552 119.256 119.2061 121.5377 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 21.4402 -99.7591 138.6735 -36.3224 -156.1205 83.9047 1.5357 120.5711 -112.995 -176.0925 -57.0571 69.3768 -21.2494 94.33 -137.649 156.0652 -88.3553 39.6656 2.962 -177.5054 -174.1507 5.382 68.7083 -110.8621 -101.7289 78.7007 -173.3868 8.0691 -1.2971 -179.8412 172.6903 -4.9701 0.9333 -176.727 -0.1592 177.3751 -0.6983 179.1824 70.4699 -51.5216 -165.7212 -44.1777 -166.1692 79.6311 -170.4309 67.5777 -46.622 -56.1081 -177.0791 63.4407 55.5535 -65.4174 175.1023 -176.9381 62.0909 -57.3893 33.6031 150.9138 -86.655 -82.4253 34.8854 157.3166 154.0971 -88.5922 33.839 -174.2377 66.6384 -54.7195 -66.0241 174.8519 53.494 56.0826 -63.0413 175.6008 41.3725 159.8754 -81.6658 -68.6779 49.825 168.2838 168.8396 -72.6575 45.8013 174.5836 -64.2597 53.7327 -65.9071 55.2496 173.242 51.2426 172.3993 -69.6083 -178.3535 59.8593 -57.1207 59.3746 -62.4126 -179.3926 -56.5662 -178.3534 64.6666 -93.4508 83.5314 28.0624 -154.9554 145.7416 -37.2761 177.1894 -2.9017 0.1411 -179.95 -177.2182 2.8305 -0.1511 179.8976 1.2451 -178.6267 179.5501 -0.3217 -0.1115 179.8196 179.979 -0.0899 0.1311 -179.7681 -179.9174 0.1834 179.9376 0.0901 0.0064 -179.8411 -179.9473 -0.0997 -0.0479 179.7996 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00086 0.00158 0.00186 0.00260 0.00295 0.00337 0.00425 0.00472 0.00744 0.00785 0.01002 0.01159 0.01253 0.01589 0.01720 0.01736 0.02002 0.02131 0.02228 0.02562 0.02643 0.02669 0.02879 0.02894 0.03285 0.03430 0.03702 0.03804 0.03895 0.04019 0.04313 0.04364 0.04397 0.04415 0.04477 0.04504 0.04518 0.04654 0.04736 0.04842 0.05024 0.05318 0.05441 0.06152 0.06566 0.06719 0.07058 0.07591 0.07735 0.08154 0.08875 0.09432 0.09999 0.10034 0.10100 0.10691 0.11126 0.11400 0.11730 0.11794 0.11970 0.12083 0.12234 0.12408 0.12483 0.12511 0.13620 0.13868 0.14088 0.14564 0.14922 0.14972 0.15120 0.15422 0.15647 0.16442 0.16866 0.17782 0.18234 0.18542 0.19273 0.19627 0.20023 0.20134 0.21304 0.22390 0.22605 0.23697 0.24015 0.24218 0.24736 0.24790 0.26642 0.26886 0.27242 0.28228 0.28549 0.29152 0.29589 0.30819 0.31161 0.32026 0.32662 0.32694 0.32872 0.33140 0.33336 0.33400 0.33586 0.33602 0.33817 0.33893 0.34024 0.34034 0.34215 0.34325 0.34613 0.34749 0.34852 0.34903 0.35391 0.35642 0.35823 0.35994 0.36131 0.36138 0.37191 0.37509 0.37584 0.40293 0.40742 0.41581 0.42972 0.46043 0.46082 0.46128 0.50067 0.52249 0.56841 0.75164 0.78778 Angle between quadratic step and forces= 75.81 degrees. 1 2 0.00100394 0.00000063 0.00000038 0.00000001 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 3.34721 2.70941 2.69991 2.32256 2.84738 2.84882 2.52670 2.73220 2.61602 2.58377 2.48827 2.61796 2.90996 2.87903 2.89849 2.89628 2.88827 2.05850 2.06602 2.88916 2.06807 2.06038 2.06120 2.05958 2.06393 2.06521 2.05842 2.06270 2.06244 2.06648 2.05809 2.90821 2.06587 2.06833 2.85132 2.06792 2.06886 2.64382 2.64589 2.58116 2.03588 2.03619 2.63569 2.05022 2.63346 2.05037 2.03792 2.62706 2.04630 2.62866 2.04623 1.91139 1.93156 2.08591 2.26481 2.17283 2.22893 1.87193 1.84185 1.79410 1.92455 1.87341 1.97922 1.93904 1.94501 1.72326 1.93334 2.00635 1.92320 1.91172 1.95251 1.83876 1.88796 1.93786 1.95275 1.93703 1.90833 2.03158 1.83723 1.89322 1.91848 1.90903 1.86675 1.91859 1.93161 1.90281 1.90956 1.90417 1.89676 1.90171 1.94389 1.93593 1.88620 1.89572 1.89915 1.93960 1.87914 1.96542 1.89096 1.90801 1.87809 1.94916 1.93032 1.92401 1.89661 1.89582 1.86556 2.19174 2.05547 2.03595 1.94791 1.90917 1.90126 1.91744 1.91400 1.87244 2.11421 2.10352 2.06429 1.83873 2.12288 2.32122 1.94401 2.13073 2.20763 2.11793 2.08761 2.07764 2.11832 2.08657 2.07829 1.92796 2.12531 2.22991 2.07240 2.10668 2.10411 2.07219 2.10697 2.10403 2.08141 2.08054 2.12123 0.37420 -1.74113 2.42031 -0.63394 -2.72482 1.46441 0.02680 2.10436 -1.97214 -3.07339 -0.99583 1.21085 -0.37087 1.64637 -2.40243 2.72385 -1.54209 0.69230 0.05170 -3.09805 -3.03950 0.09393 1.19919 -1.93491 -1.77550 1.37359 -3.02617 0.14083 -0.02264 -3.13882 3.01401 -0.08674 0.01629 -3.08447 -0.00278 3.09578 -0.01219 3.12732 1.22993 -0.89922 -2.89238 -0.77105 -2.90020 1.38983 -2.97458 1.17945 -0.81371 -0.97927 -3.09061 1.10725 0.96959 -1.14175 3.05611 -3.08815 1.08369 -1.00163 0.58648 2.63394 -1.51242 -1.43859 0.60887 2.74569 2.68950 -1.54623 0.59060 -3.04102 1.16306 -0.95504 -1.15234 3.05174 0.93365 0.97883 -1.10028 3.06481 0.72209 2.79035 -1.42534 -1.19866 0.86961 2.93711 2.94681 -1.26811 0.79938 3.04706 -1.12154 0.93781 -1.15030 0.96429 3.02364 0.89435 3.00894 -1.21489 -3.11286 1.04474 -0.99694 1.03628 -1.08931 -3.13099 -0.98727 -3.11285 1.12864 -1.63102 1.45790 0.48978 -2.70448 2.54367 -0.65059 3.09254 -0.05064 0.00246 -3.14072 -3.09304 0.04940 -0.00264 3.13981 0.02173 -3.11762 3.13374 -0.00561 -0.00195 3.13844 3.14123 -0.00157 0.00229 -3.13755 -3.14015 0.00320 3.14050 0.00157 0.00011 -3.13882 -3.14067 -0.00174 -0.00084 3.13810 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 -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 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00002 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 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -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 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00002 -0.00000 -0.00002 -0.00000 0.00002 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 -0.00001 -0.00001 -0.00001 -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 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -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 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00006 0.00003 0.00001 0.00001 0.00005 0.00000 -0.00001 0.00001 0.00003 -0.00001 0.00003 -0.00005 -0.00004 -0.00005 -0.00003 -0.00002 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00002 -0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00000 -0.00000 0.00000 -0.00011 -0.00002 0.00004 -0.00004 0.00001 -0.00004 -0.00000 -0.00004 -0.00002 0.00010 0.00002 -0.00003 -0.00007 0.00001 -0.00004 -0.00003 0.00004 0.00002 0.00003 -0.00002 -0.00006 -0.00002 0.00002 0.00007 0.00003 -0.00004 0.00005 0.00006 -0.00008 0.00002 -0.00002 -0.00004 -0.00000 -0.00003 0.00007 -0.00002 0.00001 -0.00002 0.00003 -0.00000 0.00002 -0.00002 -0.00001 -0.00002 0.00003 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00002 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2.06246 2.06650 2.05810 2.90819 2.06589 2.06834 2.85131 2.06793 2.06887 2.64381 2.64590 2.58116 2.03588 2.03618 2.63571 2.05022 2.63346 2.05037 2.03791 2.62704 2.04630 2.62865 2.04623 1.91128 1.93154 2.08595 2.26476 2.17284 2.22889 1.87193 1.84181 1.79408 1.92465 1.87342 1.97918 1.93897 1.94502 1.72322 1.93330 2.00639 1.92321 1.91176 1.95249 1.83870 1.88794 1.93787 1.95282 1.93707 1.90829 2.03163 1.83729 1.89314 1.91850 1.90900 1.86670 1.91859 1.93158 1.90287 1.90953 1.90418 1.89674 1.90174 1.94388 1.93595 1.88618 1.89571 1.89913 1.93962 1.87913 1.96542 1.89094 1.90800 1.87809 1.94915 1.93033 1.92403 1.89660 1.89584 1.86554 2.19175 2.05548 2.03594 1.94789 1.90918 1.90126 1.91744 1.91401 1.87243 2.11424 2.10347 2.06431 1.83870 2.12289 2.32123 1.94404 2.13076 2.20758 2.11792 2.08762 2.07764 2.11831 2.08658 2.07829 1.92801 2.12528 2.22989 2.07238 2.10667 2.10413 2.07216 2.10697 2.10405 2.08139 2.08052 2.12128 0.37472 -1.74060 2.42074 -0.63443 -2.72534 1.46394 0.02640 2.10405 -1.97251 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0.00320 3.14053 0.00159 0.00013 -3.13880 -3.14071 -0.00177 -0.00086 3.13808 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000005 0.004769 0.001004 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.691898e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2386.7412124097 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 -0.0620735382 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 9.377836 0.000000 9.108513 4.166111 0.000000 8.988849 2.298443 2.282648 0.000000 9.151284 4.649766 2.292773 2.369058 0.000000 10.450597 6.525944 4.313164 4.372288 2.217220 0.000000 9.221632 1.433757 2.812361 1.506770 3.770431 5.825000 0.000000 9.084489 2.356755 3.707476 1.507531 2.955110 4.463881 2.479242 0.000000 8.799320 1.428732 4.500175 2.308159 4.310226 5.976570 2.337841 1.533817 0.000000 8.255786 2.440608 2.945212 2.546495 4.410907 6.613615 1.539887 3.611022 3.245779 0.000000 10.636234 2.383002 3.145804 2.498839 4.387734 6.255782 1.523519 3.502937 3.530345 2.531302 0.000000 10.573727 3.066559 4.495060 2.502099 3.533506 4.482911 3.319301 1.532643 2.514825 4.735261 3.774416 0.000000 8.279320 3.662648 4.303000 2.559872 2.928857 4.048485 3.741704 1.528405 2.501259 4.518794 4.912880 2.535789 0.000000 6.748225 3.135529 3.466735 3.002196 4.475477 6.626184 2.608141 3.746057 3.341058 1.528880 3.927557 5.161428 4.151086 0.000000 8.985463 3.566512 1.229044 1.337073 1.445819 3.613294 2.458271 2.576620 3.597318 3.045425 3.094249 3.387034 3.135215 3.398830 0.000000 6.070243 4.540446 4.304174 4.431718 5.595108 7.717503 3.951586 5.268818 4.839506 2.538537 5.052743 6.688094 5.543003 1.538957 4.564775 0.000000 4.562413 5.550723 5.280762 5.322094 6.154669 8.099553 5.124872 5.914010 5.513066 3.878534 6.378665 7.423840 5.811426 2.520948 5.401276 1.508854 0.000000 8.353103 5.617198 3.071960 3.421590 1.384337 2.260097 4.780391 3.844222 5.097528 5.110942 5.589502 4.619219 3.285990 4.790195 2.504745 5.688188 5.931407 0.000000 10.360418 5.369417 3.313682 3.224387 1.367275 1.316735 4.621941 3.487352 4.989977 5.524095 4.956978 3.481877 3.481673 5.743581 2.525480 6.927948 7.509512 2.215543 0.000000 4.028336 6.064352 6.528612 6.240122 7.268513 9.174727 5.936433 6.598888 5.941564 4.745380 7.241396 8.104273 6.443142 3.394362 6.525334 2.533177 1.399049 7.051407 8.592204 0.000000 4.027275 6.338137 5.276036 5.618671 5.891013 7.621424 5.756275 6.221652 6.134269 4.652060 7.006153 7.727880 5.857505 3.298276 5.416841 2.526450 1.400143 5.372998 7.233747 2.402832 0.000000 9.248488 6.643837 4.186418 4.448078 2.187053 1.385366 5.893517 4.623588 6.018008 6.393875 6.572703 5.066089 3.918170 6.123397 3.584821 7.047686 7.225668 1.365890 2.151711 8.304358 6.578834 0.000000 2.734372 7.199886 7.559672 7.254783 8.034847 9.759882 7.129695 7.464649 6.876245 6.031014 8.497861 8.980784 7.056616 4.595233 7.484937 3.820713 2.435773 7.616918 9.334015 1.394749 2.788233 8.768961 0.000000 2.734384 7.433580 6.496402 6.721541 6.800138 8.300430 6.978105 7.129435 7.044587 5.956290 8.295408 8.638656 6.520427 4.523305 6.530255 3.815461 2.435964 6.078646 8.087054 2.788661 1.393569 7.138009 2.427036 0.000000 1.771269 7.797678 7.525451 7.447823 7.809165 9.344664 7.567405 7.687920 7.362445 6.525898 8.947116 9.210215 7.076941 5.037536 7.467632 4.299087 2.791146 7.168647 9.088448 2.396362 2.395921 8.224319 1.390180 1.391025 0.000000 9.452762 2.049054 5.503594 3.252398 5.133752 6.565659 3.241320 2.187404 1.089312 4.224148 4.197762 2.607799 3.005310 4.348867 4.549920 5.803551 6.414346 5.937904 5.622227 6.686910 7.076909 6.722498 7.552476 7.902838 8.103798 0.000000 7.760352 2.087510 4.725751 2.779512 4.582511 6.318689 2.804442 2.179197 1.093292 3.205475 4.210075 3.441574 2.571022 2.816303 3.903078 4.213157 4.670007 5.108507 5.453122 4.976357 5.318599 6.120838 5.839803 6.136542 6.352078 1.780636 0.000000 8.644916 2.561401 3.944123 3.427798 5.458102 7.642555 2.110999 4.313929 3.614892 1.094376 2.769722 5.324922 5.323738 2.162246 4.074735 2.829247 4.219651 6.196683 6.512267 4.856473 5.225234 7.469961 6.211460 6.505871 6.905336 4.431515 3.577159 0.000000 8.566852 3.353854 2.445855 2.938730 4.371762 6.561396 2.150354 4.264611 4.183891 1.090308 2.651543 5.295747 5.132690 2.152322 2.983357 2.703492 4.115408 5.045477 5.487877 5.173976 4.715024 6.328275 6.454746 6.088379 6.821079 5.185681 4.200131 1.755684 0.000000 11.351042 2.598780 3.697764 2.709093 4.454682 6.051885 2.154893 3.368741 3.559708 3.476178 1.090742 3.186121 4.852671 4.746708 3.393986 5.998688 7.248815 5.767397 4.738913 8.074532 7.826274 6.577464 9.282076 9.063919 9.709054 4.015826 4.446656 3.727079 3.685371 0.000000 10.780343 3.339955 2.578638 2.798073 4.177301 6.015176 2.163647 4.068618 4.360495 2.798693 1.089885 4.365626 5.340603 4.179266 2.895074 5.126999 6.478970 5.348147 4.744980 7.494027 6.964969 6.316582 8.746837 8.292484 9.079796 5.127320 4.951155 3.201793 2.476873 1.779796 0.000000 10.959208 2.645146 4.024716 3.435167 5.439803 7.345142 2.144458 4.325923 4.008770 2.736907 1.092186 4.608550 5.754280 4.221592 4.097208 5.175157 6.580518 6.593390 6.048341 7.327437 7.378338 7.626819 8.647459 8.690158 9.237672 4.569474 4.618536 2.530346 2.897196 1.778268 1.772870 0.000000 10.801015 3.612984 5.520436 3.438308 4.376928 5.054433 4.175794 2.152155 2.788166 5.535933 4.713203 1.092864 2.735189 5.813075 4.371340 7.349095 7.960820 5.301949 4.244291 8.499654 8.282641 5.625349 9.282652 9.081920 9.539578 2.478823 3.638480 6.047126 6.206920 4.092052 5.395198 5.442759 0.000000 10.967700 3.962322 4.386505 2.820405 3.080101 3.610311 3.897317 2.180026 3.472296 5.279021 4.187912 1.089267 2.825128 5.708985 3.289398 7.188881 7.904310 4.189067 2.658333 8.704667 8.044156 4.404033 9.545448 8.940480 9.637388 3.671494 4.306208 5.988778 5.662879 3.558133 4.544091 5.140844 1.766181 0.000000 11.201023 2.771274 4.614374 2.720905 4.133228 5.224919 3.082839 2.176045 2.716037 4.606419 3.159890 1.091536 3.484830 5.323518 3.685897 6.826143 7.738160 5.356937 4.091586 8.415535 8.179879 5.882213 9.407689 9.194728 9.748598 2.737491 3.779570 5.035895 5.141865 2.379374 3.858117 3.883413 1.774101 1.773361 0.000000 7.236322 3.880999 4.094499 2.712745 2.980068 4.344508 3.792500 2.174824 2.825515 4.192146 5.128075 3.480585 1.091398 3.504532 3.089214 4.752450 4.853093 3.002421 3.865632 5.512185 4.809181 3.868530 6.069851 5.432465 6.018186 3.531953 2.500089 5.048307 4.770508 5.291828 5.467040 5.921436 3.778070 3.764046 4.322245 0.000000 8.396010 3.989693 5.351652 3.443801 3.998981 4.876470 4.414245 2.132206 2.619851 5.202084 5.601501 2.852355 1.093533 4.756666 4.188137 6.135367 6.286236 4.284589 4.411862 6.707026 6.413237 4.780855 7.217206 6.942073 7.314379 2.753031 2.608048 5.872287 5.946644 5.463736 6.167575 6.346185 2.622067 3.311361 3.798324 1.771492 0.000000 8.816426 4.513584 4.423233 3.025440 2.550984 3.118257 4.410978 2.191363 3.463801 5.258847 5.398323 2.716715 1.089094 4.964920 3.240815 6.302548 6.547671 2.804883 2.777096 7.280254 6.406521 3.098966 7.831578 7.017917 7.696244 3.901890 3.648148 6.145152 5.717711 5.233776 5.682567 6.343470 2.927027 2.576465 3.760654 1.778712 1.761368 0.000000 6.575460 2.907505 4.343482 3.333873 5.003603 7.059802 2.911076 3.649580 2.880976 2.169951 4.335383 5.076469 3.982173 1.093214 4.032541 2.154185 2.745151 5.317040 6.197529 3.181719 3.679660 6.584270 4.316568 4.698782 4.942066 3.750058 2.120046 2.476503 3.060808 5.027721 4.814806 4.547423 5.547211 5.776688 5.270579 3.382235 4.348295 4.942519 0.000000 6.534822 3.493969 2.978204 2.637705 3.612719 5.695014 2.828555 3.364829 3.379366 2.166363 4.185567 4.832963 3.480271 1.094512 2.769502 2.154558 2.722858 3.757406 4.929750 3.760913 3.024009 5.091329 4.750909 4.185188 4.904354 4.433215 2.875342 3.067875 2.554609 4.886757 4.315910 4.722113 5.501400 5.225487 5.184301 2.712304 4.215354 4.164627 1.757356 0.000000 6.540703 4.676113 5.036849 5.034423 6.476477 8.644527 4.251773 5.838008 5.170350 2.774392 5.214928 7.190133 6.275611 2.164243 5.328164 1.094298 2.143839 6.691881 7.771823 2.664412 3.388270 8.053777 4.044985 4.558560 4.797206 6.042105 4.573510 2.622456 3.010186 6.199052 5.377211 5.105879 7.822450 7.790124 7.196645 5.568244 6.782342 7.113008 2.494011 3.058109 0.000000 6.534936 5.047447 3.897064 4.588754 5.464471 7.565285 4.174396 5.657971 5.458789 2.745905 5.061965 7.010357 5.972360 2.158787 4.433386 1.094794 2.141720 5.532878 6.793671 3.361709 2.690416 6.886524 4.537247 4.059070 4.792232 6.484531 4.970446 3.160806 2.456429 6.058988 4.902339 5.230969 7.783766 7.379850 7.118902 5.195629 6.703681 6.598024 3.053855 2.502648 1.762924 0.000000 7.349122 5.668974 3.149425 3.636701 2.154393 3.321569 4.819337 4.151054 5.165034 4.832206 5.795073 5.198138 3.520419 4.251845 2.785598 4.948886 5.027552 1.077341 3.238427 6.163202 4.353895 2.243510 6.669284 5.025535 6.156482 6.082746 4.962294 5.909656 4.760727 6.147472 5.563947 6.709804 5.861585 4.951824 5.909891 2.901790 4.475195 3.306643 4.813630 3.174346 6.003170 4.793045 0.000000 11.220947 5.232824 3.581803 3.309527 2.143693 2.140604 4.544706 3.551434 5.009947 5.651863 4.590689 3.139383 3.910254 6.121290 2.834696 7.381446 8.118801 3.242620 1.077504 9.179672 7.986064 3.203716 10.016263 8.922994 9.882131 5.535957 5.662508 6.545946 5.625086 4.176608 4.408389 5.668881 3.952312 2.201827 3.541359 4.477790 4.757152 3.308230 6.547535 5.448652 8.126771 7.256214 4.216135 0.000000 4.877085 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1.078419 9.061423 7.276733 8.372870 7.577742 6.909396 8.385214 7.231120 7.651528 7.361912 8.673332 6.475158 5.352557 6.883085 4.517934 5.405392 3.810412 7.324490 5.818747 8.748124 7.535801 2.761781 4.192409 9.484703 6.197060 0.000000 2.872472 7.785595 8.529686 8.065049 8.965110 10.672720 7.870559 8.158678 7.434544 6.806322 9.243629 9.645255 7.748246 5.414141 8.403113 4.690515 3.417254 8.575868 10.240227 2.158755 3.871083 9.703351 1.082856 3.406730 2.153090 7.999317 6.371434 6.870232 7.310221 10.004240 9.572082 9.323717 9.860946 10.276902 10.057094 6.810815 7.782795 8.569519 4.983402 5.656958 4.740828 5.475452 7.654653 10.897403 2.474363 4.956062 9.984677 0.000000 2.872051 8.165851 6.803849 7.200971 6.923923 8.199660 7.626664 7.609825 7.709229 6.689185 8.912473 9.075613 6.866684 5.306194 6.850019 4.683158 3.417620 6.019980 8.148519 3.871473 2.157835 6.943700 3.406533 1.082819 2.153773 8.578461 6.848159 7.337353 6.730932 9.644011 8.827315 9.394223 9.524833 9.263931 9.702645 5.780158 7.326818 7.214394 5.562553 4.801292 5.504804 4.764658 4.955100 9.060526 4.956365 2.474092 6.932472 4.298493 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3001974 0.1069482 0.0922563 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= 1.12D-06 NBF= 702 NBsUse= 702 1.00D-06 EigRej= -1.00D+00 NBFU= 702 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= 715 715 715 715 715 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.77254152803 -1513.77254153 1 1.508081839056e+03 -8.317066858263e+03 2.908521691734e+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= 78.3553, EpsInf= 1.7778) 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. 15177 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 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= 5.82D-14 1.00D-09 XBig12= 2.46D+02 6.20D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 5.82D-14 1.00D-09 XBig12= 3.95D+01 1.02D+00. 147 vectors produced by pass 2 Test12= 5.82D-14 1.00D-09 XBig12= 2.81D-01 3.45D-02. 147 vectors produced by pass 3 Test12= 5.82D-14 1.00D-09 XBig12= 1.31D-03 2.89D-03. 147 vectors produced by pass 4 Test12= 5.82D-14 1.00D-09 XBig12= 3.47D-06 1.89D-04. 127 vectors produced by pass 5 Test12= 5.82D-14 1.00D-09 XBig12= 7.31D-09 8.65D-06. 45 vectors produced by pass 6 Test12= 5.82D-14 1.00D-09 XBig12= 1.06D-11 3.34D-07. 3 vectors produced by pass 7 Test12= 5.82D-14 1.00D-09 XBig12= 1.45D-14 1.46D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 910 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 368.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 376.354 -22.662 395.647 -25.967 -3.742 332.207 381.489 -20.970 406.552 -27.954 -6.827 343.896 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT179377.300S Thu Dec 2 12:41:55 2021 1.42454027e-01 -1.91626044e+00 1.51724821e+00 3.76354170e+02 -2.26618076e+01 3.95646826e+02 -2.59671349e+01 -3.74191551e+00 3.32206912e+02 -0.7586 -0.0026 -0.0017 -0.0011 1.8927 4.9014 13.1790 18.1991 26.6778 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 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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 2-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=Water) 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/water/CONF378/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction oxpoconazole CONF378 water 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 2386.7412124097 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 -0.0620735382 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 9.377836 0.000000 9.108513 4.166111 0.000000 8.988849 2.298443 2.282648 0.000000 9.151284 4.649766 2.292773 2.369058 0.000000 10.450597 6.525944 4.313164 4.372288 2.217220 0.000000 9.221632 1.433757 2.812361 1.506770 3.770431 5.825000 0.000000 9.084489 2.356755 3.707476 1.507531 2.955110 4.463881 2.479242 0.000000 8.799320 1.428732 4.500175 2.308159 4.310226 5.976570 2.337841 1.533817 0.000000 8.255786 2.440608 2.945212 2.546495 4.410907 6.613615 1.539887 3.611022 3.245779 0.000000 10.636234 2.383002 3.145804 2.498839 4.387734 6.255782 1.523519 3.502937 3.530345 2.531302 0.000000 10.573727 3.066559 4.495060 2.502099 3.533506 4.482911 3.319301 1.532643 2.514825 4.735261 3.774416 0.000000 8.279320 3.662648 4.303000 2.559872 2.928857 4.048485 3.741704 1.528405 2.501259 4.518794 4.912880 2.535789 0.000000 6.748225 3.135529 3.466735 3.002196 4.475477 6.626184 2.608141 3.746057 3.341058 1.528880 3.927557 5.161428 4.151086 0.000000 8.985463 3.566512 1.229044 1.337073 1.445819 3.613294 2.458271 2.576620 3.597318 3.045425 3.094249 3.387034 3.135215 3.398830 0.000000 6.070243 4.540446 4.304174 4.431718 5.595108 7.717503 3.951586 5.268818 4.839506 2.538537 5.052743 6.688094 5.543003 1.538957 4.564775 0.000000 4.562413 5.550723 5.280762 5.322094 6.154669 8.099553 5.124872 5.914010 5.513066 3.878534 6.378665 7.423840 5.811426 2.520948 5.401276 1.508854 0.000000 8.353103 5.617198 3.071960 3.421590 1.384337 2.260097 4.780391 3.844222 5.097528 5.110942 5.589502 4.619219 3.285990 4.790195 2.504745 5.688188 5.931407 0.000000 10.360418 5.369417 3.313682 3.224387 1.367275 1.316735 4.621941 3.487352 4.989977 5.524095 4.956978 3.481877 3.481673 5.743581 2.525480 6.927948 7.509512 2.215543 0.000000 4.028336 6.064352 6.528612 6.240122 7.268513 9.174727 5.936433 6.598888 5.941564 4.745380 7.241396 8.104273 6.443142 3.394362 6.525334 2.533177 1.399049 7.051407 8.592204 0.000000 4.027275 6.338137 5.276036 5.618671 5.891013 7.621424 5.756275 6.221652 6.134269 4.652060 7.006153 7.727880 5.857505 3.298276 5.416841 2.526450 1.400143 5.372998 7.233747 2.402832 0.000000 9.248488 6.643837 4.186418 4.448078 2.187053 1.385366 5.893517 4.623588 6.018008 6.393875 6.572703 5.066089 3.918170 6.123397 3.584821 7.047686 7.225668 1.365890 2.151711 8.304358 6.578834 0.000000 2.734372 7.199886 7.559672 7.254783 8.034847 9.759882 7.129695 7.464649 6.876245 6.031014 8.497861 8.980784 7.056616 4.595233 7.484937 3.820713 2.435773 7.616918 9.334015 1.394749 2.788233 8.768961 0.000000 2.734384 7.433580 6.496402 6.721541 6.800138 8.300430 6.978105 7.129435 7.044587 5.956290 8.295408 8.638656 6.520427 4.523305 6.530255 3.815461 2.435964 6.078646 8.087054 2.788661 1.393569 7.138009 2.427036 0.000000 1.771269 7.797678 7.525451 7.447823 7.809165 9.344664 7.567405 7.687920 7.362445 6.525898 8.947116 9.210215 7.076941 5.037536 7.467632 4.299087 2.791146 7.168647 9.088448 2.396362 2.395921 8.224319 1.390180 1.391025 0.000000 9.452762 2.049054 5.503594 3.252398 5.133752 6.565659 3.241320 2.187404 1.089312 4.224148 4.197762 2.607799 3.005310 4.348867 4.549920 5.803551 6.414346 5.937904 5.622227 6.686910 7.076909 6.722498 7.552476 7.902838 8.103798 0.000000 7.760352 2.087510 4.725751 2.779512 4.582511 6.318689 2.804442 2.179197 1.093292 3.205475 4.210075 3.441574 2.571022 2.816303 3.903078 4.213157 4.670007 5.108507 5.453122 4.976357 5.318599 6.120838 5.839803 6.136542 6.352078 1.780636 0.000000 8.644916 2.561401 3.944123 3.427798 5.458102 7.642555 2.110999 4.313929 3.614892 1.094376 2.769722 5.324922 5.323738 2.162246 4.074735 2.829247 4.219651 6.196683 6.512267 4.856473 5.225234 7.469961 6.211460 6.505871 6.905336 4.431515 3.577159 0.000000 8.566852 3.353854 2.445855 2.938730 4.371762 6.561396 2.150354 4.264611 4.183891 1.090308 2.651543 5.295747 5.132690 2.152322 2.983357 2.703492 4.115408 5.045477 5.487877 5.173976 4.715024 6.328275 6.454746 6.088379 6.821079 5.185681 4.200131 1.755684 0.000000 11.351042 2.598780 3.697764 2.709093 4.454682 6.051885 2.154893 3.368741 3.559708 3.476178 1.090742 3.186121 4.852671 4.746708 3.393986 5.998688 7.248815 5.767397 4.738913 8.074532 7.826274 6.577464 9.282076 9.063919 9.709054 4.015826 4.446656 3.727079 3.685371 0.000000 10.780343 3.339955 2.578638 2.798073 4.177301 6.015176 2.163647 4.068618 4.360495 2.798693 1.089885 4.365626 5.340603 4.179266 2.895074 5.126999 6.478970 5.348147 4.744980 7.494027 6.964969 6.316582 8.746837 8.292484 9.079796 5.127320 4.951155 3.201793 2.476873 1.779796 0.000000 10.959208 2.645146 4.024716 3.435167 5.439803 7.345142 2.144458 4.325923 4.008770 2.736907 1.092186 4.608550 5.754280 4.221592 4.097208 5.175157 6.580518 6.593390 6.048341 7.327437 7.378338 7.626819 8.647459 8.690158 9.237672 4.569474 4.618536 2.530346 2.897196 1.778268 1.772870 0.000000 10.801015 3.612984 5.520436 3.438308 4.376928 5.054433 4.175794 2.152155 2.788166 5.535933 4.713203 1.092864 2.735189 5.813075 4.371340 7.349095 7.960820 5.301949 4.244291 8.499654 8.282641 5.625349 9.282652 9.081920 9.539578 2.478823 3.638480 6.047126 6.206920 4.092052 5.395198 5.442759 0.000000 10.967700 3.962322 4.386505 2.820405 3.080101 3.610311 3.897317 2.180026 3.472296 5.279021 4.187912 1.089267 2.825128 5.708985 3.289398 7.188881 7.904310 4.189067 2.658333 8.704667 8.044156 4.404033 9.545448 8.940480 9.637388 3.671494 4.306208 5.988778 5.662879 3.558133 4.544091 5.140844 1.766181 0.000000 11.201023 2.771274 4.614374 2.720905 4.133228 5.224919 3.082839 2.176045 2.716037 4.606419 3.159890 1.091536 3.484830 5.323518 3.685897 6.826143 7.738160 5.356937 4.091586 8.415535 8.179879 5.882213 9.407689 9.194728 9.748598 2.737491 3.779570 5.035895 5.141865 2.379374 3.858117 3.883413 1.774101 1.773361 0.000000 7.236322 3.880999 4.094499 2.712745 2.980068 4.344508 3.792500 2.174824 2.825515 4.192146 5.128075 3.480585 1.091398 3.504532 3.089214 4.752450 4.853093 3.002421 3.865632 5.512185 4.809181 3.868530 6.069851 5.432465 6.018186 3.531953 2.500089 5.048307 4.770508 5.291828 5.467040 5.921436 3.778070 3.764046 4.322245 0.000000 8.396010 3.989693 5.351652 3.443801 3.998981 4.876470 4.414245 2.132206 2.619851 5.202084 5.601501 2.852355 1.093533 4.756666 4.188137 6.135367 6.286236 4.284589 4.411862 6.707026 6.413237 4.780855 7.217206 6.942073 7.314379 2.753031 2.608048 5.872287 5.946644 5.463736 6.167575 6.346185 2.622067 3.311361 3.798324 1.771492 0.000000 8.816426 4.513584 4.423233 3.025440 2.550984 3.118257 4.410978 2.191363 3.463801 5.258847 5.398323 2.716715 1.089094 4.964920 3.240815 6.302548 6.547671 2.804883 2.777096 7.280254 6.406521 3.098966 7.831578 7.017917 7.696244 3.901890 3.648148 6.145152 5.717711 5.233776 5.682567 6.343470 2.927027 2.576465 3.760654 1.778712 1.761368 0.000000 6.575460 2.907505 4.343482 3.333873 5.003603 7.059802 2.911076 3.649580 2.880976 2.169951 4.335383 5.076469 3.982173 1.093214 4.032541 2.154185 2.745151 5.317040 6.197529 3.181719 3.679660 6.584270 4.316568 4.698782 4.942066 3.750058 2.120046 2.476503 3.060808 5.027721 4.814806 4.547423 5.547211 5.776688 5.270579 3.382235 4.348295 4.942519 0.000000 6.534822 3.493969 2.978204 2.637705 3.612719 5.695014 2.828555 3.364829 3.379366 2.166363 4.185567 4.832963 3.480271 1.094512 2.769502 2.154558 2.722858 3.757406 4.929750 3.760913 3.024009 5.091329 4.750909 4.185188 4.904354 4.433215 2.875342 3.067875 2.554609 4.886757 4.315910 4.722113 5.501400 5.225487 5.184301 2.712304 4.215354 4.164627 1.757356 0.000000 6.540703 4.676113 5.036849 5.034423 6.476477 8.644527 4.251773 5.838008 5.170350 2.774392 5.214928 7.190133 6.275611 2.164243 5.328164 1.094298 2.143839 6.691881 7.771823 2.664412 3.388270 8.053777 4.044985 4.558560 4.797206 6.042105 4.573510 2.622456 3.010186 6.199052 5.377211 5.105879 7.822450 7.790124 7.196645 5.568244 6.782342 7.113008 2.494011 3.058109 0.000000 6.534936 5.047447 3.897064 4.588754 5.464471 7.565285 4.174396 5.657971 5.458789 2.745905 5.061965 7.010357 5.972360 2.158787 4.433386 1.094794 2.141720 5.532878 6.793671 3.361709 2.690416 6.886524 4.537247 4.059070 4.792232 6.484531 4.970446 3.160806 2.456429 6.058988 4.902339 5.230969 7.783766 7.379850 7.118902 5.195629 6.703681 6.598024 3.053855 2.502648 1.762924 0.000000 7.349122 5.668974 3.149425 3.636701 2.154393 3.321569 4.819337 4.151054 5.165034 4.832206 5.795073 5.198138 3.520419 4.251845 2.785598 4.948886 5.027552 1.077341 3.238427 6.163202 4.353895 2.243510 6.669284 5.025535 6.156482 6.082746 4.962294 5.909656 4.760727 6.147472 5.563947 6.709804 5.861585 4.951824 5.909891 2.901790 4.475195 3.306643 4.813630 3.174346 6.003170 4.793045 0.000000 11.220947 5.232824 3.581803 3.309527 2.143693 2.140604 4.544706 3.551434 5.009947 5.651863 4.590689 3.139383 3.910254 6.121290 2.834696 7.381446 8.118801 3.242620 1.077504 9.179672 7.986064 3.203716 10.016263 8.922994 9.882131 5.535957 5.662508 6.545946 5.625086 4.176608 4.408389 5.668881 3.952312 2.201827 3.541359 4.477790 4.757152 3.308230 6.547535 5.448652 8.126771 7.256214 4.216135 0.000000 4.877085 5.819628 6.862690 6.387901 7.726414 9.717725 5.856763 6.707725 5.830701 4.664591 7.098323 8.154666 6.737157 3.507359 6.845262 2.738113 2.152766 7.679833 9.023415 1.084928 3.389387 8.959096 2.142774 3.873563 3.377152 6.486734 4.898843 4.535778 5.201600 7.932776 7.455630 7.036921 8.517763 8.857991 8.354282 5.914220 6.927414 7.663914 3.117168 4.134251 2.453867 3.680775 6.871090 9.508202 0.000000 4.876508 6.317379 4.547154 5.256051 5.226049 6.915880 5.524436 6.028019 6.175117 4.491746 6.661570 7.472109 5.701680 3.337837 4.816809 2.725488 2.153178 4.661608 6.558390 3.388890 1.085008 5.864653 3.873221 2.142182 3.377253 7.186123 5.502119 5.214801 4.351566 7.473442 6.473238 7.129454 8.125457 7.660564 7.923561 4.691269 6.410068 6.112653 3.975570 2.855317 3.719665 2.507091 3.636445 7.334558 4.290399 0.000000 9.220682 7.611190 5.136016 5.456043 3.241906 2.157663 6.894198 5.550683 6.900829 7.303243 7.628757 6.014501 4.656420 6.889550 4.603161 7.703064 7.705201 2.198368 3.176876 8.746799 6.902185 1.078419 9.061423 7.276733 8.372870 7.577742 6.909396 8.385214 7.231120 7.651528 7.361912 8.673332 6.475158 5.352557 6.883085 4.517934 5.405392 3.810412 7.324490 5.818747 8.748124 7.535801 2.761781 4.192409 9.484703 6.197060 0.000000 2.872472 7.785595 8.529686 8.065049 8.965110 10.672720 7.870559 8.158678 7.434544 6.806322 9.243629 9.645255 7.748246 5.414141 8.403113 4.690515 3.417254 8.575868 10.240227 2.158755 3.871083 9.703351 1.082856 3.406730 2.153090 7.999317 6.371434 6.870232 7.310221 10.004240 9.572082 9.323717 9.860946 10.276902 10.057094 6.810815 7.782795 8.569519 4.983402 5.656958 4.740828 5.475452 7.654653 10.897403 2.474363 4.956062 9.984677 0.000000 2.872051 8.165851 6.803849 7.200971 6.923923 8.199660 7.626664 7.609825 7.709229 6.689185 8.912473 9.075613 6.866684 5.306194 6.850019 4.683158 3.417620 6.019980 8.148519 3.871473 2.157835 6.943700 3.406533 1.082819 2.153773 8.578461 6.848159 7.337353 6.730932 9.644011 8.827315 9.394223 9.524833 9.263931 9.702645 5.780158 7.326818 7.214394 5.562553 4.801292 5.504804 4.764658 4.955100 9.060526 4.956365 2.474092 6.932472 4.298493 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3001974 0.1069482 0.0922563 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= 1.12D-06 NBF= 702 NBsUse= 702 1.00D-06 EigRej= -1.00D+00 NBFU= 702 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= 715 715 715 715 715 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.77254152800 -1513.77254152804 -0.000000000041 -1513.77254153 2 1.508081837741e+03 -8.317066859007e+03 2.908521693792e+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. PT2278.700S Thu Dec 2 12:43:35 2021 GINC-DEPAZ22 PAULAPLA 02-Dec-2021 0 Wavefunction oxpoconazole CONF378 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1513.7725415 RMSD=4.377e-09 Dipole=1.2529919,1.8140573,-1.0647034 Quadrupole=2.5236694,-8.4666127,5.9429433,9.9224153,-8.4878314,4.607656 PG=C01 [X(C19H24Cl1N3O2)] 0 -6.0303752426 1.6847083966 -2.0677290441 0 3.1475477518 1.5529577611 -0.1462266117 0 1.360848139 -1.2322724776 2.3849156339 0 2.3175460589 -0.5077503999 0.4431952642 0 1.5124480909 -2.7259943487 0.6521089121 0 1.8491558342 -4.838853241 0.0702845924 0 2.6281978887 0.8591196132 0.9959304409 0 2.7004541566 -0.592763155 -1.0124163157 0 2.7041403412 0.9056118964 -1.3402146858 0 1.3910274897 1.5913074717 1.5478015874 0 3.7433364124 0.7913706018 2.0317809966 0 4.1104389217 -1.1723445134 -1.1706042412 0 1.6871593888 -1.3086715387 -1.9050132575 0 0.1260586961 1.5291524065 0.6913758453 0 1.731693488 -1.4180568802 1.2279769112 0 -1.0745085515 2.1780349831 1.4026973718 0 -2.3310390393 2.0803887627 0.5730967347 0 0.2684293798 -3.2458852276 0.3382297849 0 2.4254084681 -3.7300566422 0.4853691878 0 -2.7105732512 3.1144520932 -0.2894607301 0 -3.1143021546 0.9202056497 0.6026632114 0 0.5004288084 -4.5397036951 -0.0330744466 0 -3.8394940665 3.0047631955 -1.1011446385 0 -4.2464409187 0.7885986137 -0.1991941109 0 -4.5930290062 1.8379200124 -1.0440316845 0 3.4067145211 1.1450962747 -2.13748352 0 1.7048754064 1.2468434887 -1.6236197604 0 1.7048183128 2.6320549474 1.6744486547 0 1.1739581596 1.201330171 2.5425725388 0 4.6249037491 0.3172231698 1.5984901867 0 3.4217904993 0.2269674188 2.9069418152 0 4.0005221377 1.8056299793 2.3448354674 0 4.3974927736 -1.1254606328 -2.2240531872 0 4.1489409397 -2.2144665203 -0.8559577483 0 4.8343786613 -0.6012896292 -0.5864302816 0 0.6653881835 -1.0268010139 -1.6448533623 0 1.8772505749 -0.9999401646 -2.9366940322 0 1.7838777474 -2.3926252528 -1.862391399 0 0.2830231576 2.0369244982 -0.2639491298 0 -0.1245578166 0.4888910139 0.4611519573 0 -0.848301998 3.2279035719 1.61268718 0 -1.2288923743 1.6797653555 2.3652294226 0 -0.6243378541 -2.6450442974 0.3894229232 0 3.4696098665 -3.598249069 0.7162058256 0 -2.1187517919 4.0228252729 -0.3303825755 0 -2.837967397 0.1046511395 1.2627782933 0 -0.2189820014 -5.2695903335 -0.3687846779 0 -4.1253383109 3.8128494944 -1.7628601663 0 -4.8467561859 -0.1119348199 -0.165152812 Gaussian 16 2-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=Water) 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/water/CONF378/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 CONF378 water 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 2386.7412124097 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 -0.0620735382 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 9.377836 0.000000 9.108513 4.166111 0.000000 8.988849 2.298443 2.282648 0.000000 9.151284 4.649766 2.292773 2.369058 0.000000 10.450597 6.525944 4.313164 4.372288 2.217220 0.000000 9.221632 1.433757 2.812361 1.506770 3.770431 5.825000 0.000000 9.084489 2.356755 3.707476 1.507531 2.955110 4.463881 2.479242 0.000000 8.799320 1.428732 4.500175 2.308159 4.310226 5.976570 2.337841 1.533817 0.000000 8.255786 2.440608 2.945212 2.546495 4.410907 6.613615 1.539887 3.611022 3.245779 0.000000 10.636234 2.383002 3.145804 2.498839 4.387734 6.255782 1.523519 3.502937 3.530345 2.531302 0.000000 10.573727 3.066559 4.495060 2.502099 3.533506 4.482911 3.319301 1.532643 2.514825 4.735261 3.774416 0.000000 8.279320 3.662648 4.303000 2.559872 2.928857 4.048485 3.741704 1.528405 2.501259 4.518794 4.912880 2.535789 0.000000 6.748225 3.135529 3.466735 3.002196 4.475477 6.626184 2.608141 3.746057 3.341058 1.528880 3.927557 5.161428 4.151086 0.000000 8.985463 3.566512 1.229044 1.337073 1.445819 3.613294 2.458271 2.576620 3.597318 3.045425 3.094249 3.387034 3.135215 3.398830 0.000000 6.070243 4.540446 4.304174 4.431718 5.595108 7.717503 3.951586 5.268818 4.839506 2.538537 5.052743 6.688094 5.543003 1.538957 4.564775 0.000000 4.562413 5.550723 5.280762 5.322094 6.154669 8.099553 5.124872 5.914010 5.513066 3.878534 6.378665 7.423840 5.811426 2.520948 5.401276 1.508854 0.000000 8.353103 5.617198 3.071960 3.421590 1.384337 2.260097 4.780391 3.844222 5.097528 5.110942 5.589502 4.619219 3.285990 4.790195 2.504745 5.688188 5.931407 0.000000 10.360418 5.369417 3.313682 3.224387 1.367275 1.316735 4.621941 3.487352 4.989977 5.524095 4.956978 3.481877 3.481673 5.743581 2.525480 6.927948 7.509512 2.215543 0.000000 4.028336 6.064352 6.528612 6.240122 7.268513 9.174727 5.936433 6.598888 5.941564 4.745380 7.241396 8.104273 6.443142 3.394362 6.525334 2.533177 1.399049 7.051407 8.592204 0.000000 4.027275 6.338137 5.276036 5.618671 5.891013 7.621424 5.756275 6.221652 6.134269 4.652060 7.006153 7.727880 5.857505 3.298276 5.416841 2.526450 1.400143 5.372998 7.233747 2.402832 0.000000 9.248488 6.643837 4.186418 4.448078 2.187053 1.385366 5.893517 4.623588 6.018008 6.393875 6.572703 5.066089 3.918170 6.123397 3.584821 7.047686 7.225668 1.365890 2.151711 8.304358 6.578834 0.000000 2.734372 7.199886 7.559672 7.254783 8.034847 9.759882 7.129695 7.464649 6.876245 6.031014 8.497861 8.980784 7.056616 4.595233 7.484937 3.820713 2.435773 7.616918 9.334015 1.394749 2.788233 8.768961 0.000000 2.734384 7.433580 6.496402 6.721541 6.800138 8.300430 6.978105 7.129435 7.044587 5.956290 8.295408 8.638656 6.520427 4.523305 6.530255 3.815461 2.435964 6.078646 8.087054 2.788661 1.393569 7.138009 2.427036 0.000000 1.771269 7.797678 7.525451 7.447823 7.809165 9.344664 7.567405 7.687920 7.362445 6.525898 8.947116 9.210215 7.076941 5.037536 7.467632 4.299087 2.791146 7.168647 9.088448 2.396362 2.395921 8.224319 1.390180 1.391025 0.000000 9.452762 2.049054 5.503594 3.252398 5.133752 6.565659 3.241320 2.187404 1.089312 4.224148 4.197762 2.607799 3.005310 4.348867 4.549920 5.803551 6.414346 5.937904 5.622227 6.686910 7.076909 6.722498 7.552476 7.902838 8.103798 0.000000 7.760352 2.087510 4.725751 2.779512 4.582511 6.318689 2.804442 2.179197 1.093292 3.205475 4.210075 3.441574 2.571022 2.816303 3.903078 4.213157 4.670007 5.108507 5.453122 4.976357 5.318599 6.120838 5.839803 6.136542 6.352078 1.780636 0.000000 8.644916 2.561401 3.944123 3.427798 5.458102 7.642555 2.110999 4.313929 3.614892 1.094376 2.769722 5.324922 5.323738 2.162246 4.074735 2.829247 4.219651 6.196683 6.512267 4.856473 5.225234 7.469961 6.211460 6.505871 6.905336 4.431515 3.577159 0.000000 8.566852 3.353854 2.445855 2.938730 4.371762 6.561396 2.150354 4.264611 4.183891 1.090308 2.651543 5.295747 5.132690 2.152322 2.983357 2.703492 4.115408 5.045477 5.487877 5.173976 4.715024 6.328275 6.454746 6.088379 6.821079 5.185681 4.200131 1.755684 0.000000 11.351042 2.598780 3.697764 2.709093 4.454682 6.051885 2.154893 3.368741 3.559708 3.476178 1.090742 3.186121 4.852671 4.746708 3.393986 5.998688 7.248815 5.767397 4.738913 8.074532 7.826274 6.577464 9.282076 9.063919 9.709054 4.015826 4.446656 3.727079 3.685371 0.000000 10.780343 3.339955 2.578638 2.798073 4.177301 6.015176 2.163647 4.068618 4.360495 2.798693 1.089885 4.365626 5.340603 4.179266 2.895074 5.126999 6.478970 5.348147 4.744980 7.494027 6.964969 6.316582 8.746837 8.292484 9.079796 5.127320 4.951155 3.201793 2.476873 1.779796 0.000000 10.959208 2.645146 4.024716 3.435167 5.439803 7.345142 2.144458 4.325923 4.008770 2.736907 1.092186 4.608550 5.754280 4.221592 4.097208 5.175157 6.580518 6.593390 6.048341 7.327437 7.378338 7.626819 8.647459 8.690158 9.237672 4.569474 4.618536 2.530346 2.897196 1.778268 1.772870 0.000000 10.801015 3.612984 5.520436 3.438308 4.376928 5.054433 4.175794 2.152155 2.788166 5.535933 4.713203 1.092864 2.735189 5.813075 4.371340 7.349095 7.960820 5.301949 4.244291 8.499654 8.282641 5.625349 9.282652 9.081920 9.539578 2.478823 3.638480 6.047126 6.206920 4.092052 5.395198 5.442759 0.000000 10.967700 3.962322 4.386505 2.820405 3.080101 3.610311 3.897317 2.180026 3.472296 5.279021 4.187912 1.089267 2.825128 5.708985 3.289398 7.188881 7.904310 4.189067 2.658333 8.704667 8.044156 4.404033 9.545448 8.940480 9.637388 3.671494 4.306208 5.988778 5.662879 3.558133 4.544091 5.140844 1.766181 0.000000 11.201023 2.771274 4.614374 2.720905 4.133228 5.224919 3.082839 2.176045 2.716037 4.606419 3.159890 1.091536 3.484830 5.323518 3.685897 6.826143 7.738160 5.356937 4.091586 8.415535 8.179879 5.882213 9.407689 9.194728 9.748598 2.737491 3.779570 5.035895 5.141865 2.379374 3.858117 3.883413 1.774101 1.773361 0.000000 7.236322 3.880999 4.094499 2.712745 2.980068 4.344508 3.792500 2.174824 2.825515 4.192146 5.128075 3.480585 1.091398 3.504532 3.089214 4.752450 4.853093 3.002421 3.865632 5.512185 4.809181 3.868530 6.069851 5.432465 6.018186 3.531953 2.500089 5.048307 4.770508 5.291828 5.467040 5.921436 3.778070 3.764046 4.322245 0.000000 8.396010 3.989693 5.351652 3.443801 3.998981 4.876470 4.414245 2.132206 2.619851 5.202084 5.601501 2.852355 1.093533 4.756666 4.188137 6.135367 6.286236 4.284589 4.411862 6.707026 6.413237 4.780855 7.217206 6.942073 7.314379 2.753031 2.608048 5.872287 5.946644 5.463736 6.167575 6.346185 2.622067 3.311361 3.798324 1.771492 0.000000 8.816426 4.513584 4.423233 3.025440 2.550984 3.118257 4.410978 2.191363 3.463801 5.258847 5.398323 2.716715 1.089094 4.964920 3.240815 6.302548 6.547671 2.804883 2.777096 7.280254 6.406521 3.098966 7.831578 7.017917 7.696244 3.901890 3.648148 6.145152 5.717711 5.233776 5.682567 6.343470 2.927027 2.576465 3.760654 1.778712 1.761368 0.000000 6.575460 2.907505 4.343482 3.333873 5.003603 7.059802 2.911076 3.649580 2.880976 2.169951 4.335383 5.076469 3.982173 1.093214 4.032541 2.154185 2.745151 5.317040 6.197529 3.181719 3.679660 6.584270 4.316568 4.698782 4.942066 3.750058 2.120046 2.476503 3.060808 5.027721 4.814806 4.547423 5.547211 5.776688 5.270579 3.382235 4.348295 4.942519 0.000000 6.534822 3.493969 2.978204 2.637705 3.612719 5.695014 2.828555 3.364829 3.379366 2.166363 4.185567 4.832963 3.480271 1.094512 2.769502 2.154558 2.722858 3.757406 4.929750 3.760913 3.024009 5.091329 4.750909 4.185188 4.904354 4.433215 2.875342 3.067875 2.554609 4.886757 4.315910 4.722113 5.501400 5.225487 5.184301 2.712304 4.215354 4.164627 1.757356 0.000000 6.540703 4.676113 5.036849 5.034423 6.476477 8.644527 4.251773 5.838008 5.170350 2.774392 5.214928 7.190133 6.275611 2.164243 5.328164 1.094298 2.143839 6.691881 7.771823 2.664412 3.388270 8.053777 4.044985 4.558560 4.797206 6.042105 4.573510 2.622456 3.010186 6.199052 5.377211 5.105879 7.822450 7.790124 7.196645 5.568244 6.782342 7.113008 2.494011 3.058109 0.000000 6.534936 5.047447 3.897064 4.588754 5.464471 7.565285 4.174396 5.657971 5.458789 2.745905 5.061965 7.010357 5.972360 2.158787 4.433386 1.094794 2.141720 5.532878 6.793671 3.361709 2.690416 6.886524 4.537247 4.059070 4.792232 6.484531 4.970446 3.160806 2.456429 6.058988 4.902339 5.230969 7.783766 7.379850 7.118902 5.195629 6.703681 6.598024 3.053855 2.502648 1.762924 0.000000 7.349122 5.668974 3.149425 3.636701 2.154393 3.321569 4.819337 4.151054 5.165034 4.832206 5.795073 5.198138 3.520419 4.251845 2.785598 4.948886 5.027552 1.077341 3.238427 6.163202 4.353895 2.243510 6.669284 5.025535 6.156482 6.082746 4.962294 5.909656 4.760727 6.147472 5.563947 6.709804 5.861585 4.951824 5.909891 2.901790 4.475195 3.306643 4.813630 3.174346 6.003170 4.793045 0.000000 11.220947 5.232824 3.581803 3.309527 2.143693 2.140604 4.544706 3.551434 5.009947 5.651863 4.590689 3.139383 3.910254 6.121290 2.834696 7.381446 8.118801 3.242620 1.077504 9.179672 7.986064 3.203716 10.016263 8.922994 9.882131 5.535957 5.662508 6.545946 5.625086 4.176608 4.408389 5.668881 3.952312 2.201827 3.541359 4.477790 4.757152 3.308230 6.547535 5.448652 8.126771 7.256214 4.216135 0.000000 4.877085 5.819628 6.862690 6.387901 7.726414 9.717725 5.856763 6.707725 5.830701 4.664591 7.098323 8.154666 6.737157 3.507359 6.845262 2.738113 2.152766 7.679833 9.023415 1.084928 3.389387 8.959096 2.142774 3.873563 3.377152 6.486734 4.898843 4.535778 5.201600 7.932776 7.455630 7.036921 8.517763 8.857991 8.354282 5.914220 6.927414 7.663914 3.117168 4.134251 2.453867 3.680775 6.871090 9.508202 0.000000 4.876508 6.317379 4.547154 5.256051 5.226049 6.915880 5.524436 6.028019 6.175117 4.491746 6.661570 7.472109 5.701680 3.337837 4.816809 2.725488 2.153178 4.661608 6.558390 3.388890 1.085008 5.864653 3.873221 2.142182 3.377253 7.186123 5.502119 5.214801 4.351566 7.473442 6.473238 7.129454 8.125457 7.660564 7.923561 4.691269 6.410068 6.112653 3.975570 2.855317 3.719665 2.507091 3.636445 7.334558 4.290399 0.000000 9.220682 7.611190 5.136016 5.456043 3.241906 2.157663 6.894198 5.550683 6.900829 7.303243 7.628757 6.014501 4.656420 6.889550 4.603161 7.703064 7.705201 2.198368 3.176876 8.746799 6.902185 1.078419 9.061423 7.276733 8.372870 7.577742 6.909396 8.385214 7.231120 7.651528 7.361912 8.673332 6.475158 5.352557 6.883085 4.517934 5.405392 3.810412 7.324490 5.818747 8.748124 7.535801 2.761781 4.192409 9.484703 6.197060 0.000000 2.872472 7.785595 8.529686 8.065049 8.965110 10.672720 7.870559 8.158678 7.434544 6.806322 9.243629 9.645255 7.748246 5.414141 8.403113 4.690515 3.417254 8.575868 10.240227 2.158755 3.871083 9.703351 1.082856 3.406730 2.153090 7.999317 6.371434 6.870232 7.310221 10.004240 9.572082 9.323717 9.860946 10.276902 10.057094 6.810815 7.782795 8.569519 4.983402 5.656958 4.740828 5.475452 7.654653 10.897403 2.474363 4.956062 9.984677 0.000000 2.872051 8.165851 6.803849 7.200971 6.923923 8.199660 7.626664 7.609825 7.709229 6.689185 8.912473 9.075613 6.866684 5.306194 6.850019 4.683158 3.417620 6.019980 8.148519 3.871473 2.157835 6.943700 3.406533 1.082819 2.153773 8.578461 6.848159 7.337353 6.730932 9.644011 8.827315 9.394223 9.524833 9.263931 9.702645 5.780158 7.326818 7.214394 5.562553 4.801292 5.504804 4.764658 4.955100 9.060526 4.956365 2.474092 6.932472 4.298493 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3001974 0.1069482 0.0922563 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= 1.12D-06 NBF= 702 NBsUse= 702 1.00D-06 EigRej= -1.00D+00 NBFU= 702 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= 715 715 715 715 715 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.77254152800 -1513.77254152800 0.000000000003 -1513.77254153 2 1.508081837741e+03 -8.317066859007e+03 2.908521693792e+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 5.0959 243.30 0.0086 0.000 93 98 0.31179 94 98 0.15921 96 97 0.59038 96 98 -0.10484 -1513.58527093 2 Singlet-A 5.3666 231.03 0.0120 0.000 95 98 0.12541 95 99 0.66047 95 101 0.14586 3 Singlet-A 5.5985 221.46 0.2079 0.000 93 97 -0.22132 94 97 -0.13147 96 97 0.12827 96 98 0.63509 4 Singlet-A 5.6321 220.14 0.0015 0.000 95 97 0.69686 5 Singlet-A 5.7118 217.07 0.0015 0.000 95 98 0.68870 95 99 -0.11834 6 Singlet-A 5.7249 216.57 0.0040 0.000 94 99 -0.11051 95 99 0.11195 96 99 0.67422 7 Singlet-A 5.8004 213.75 0.0008 0.000 91 99 -0.25853 96 100 0.46431 96 102 -0.35778 96 103 0.14709 8 Singlet-A 5.8020 213.69 0.0042 0.000 89 99 0.16912 91 99 0.53831 91 101 0.11939 92 99 -0.16544 96 99 -0.10158 96 100 0.22002 96 102 -0.17436 9 Singlet-A 6.0396 205.29 0.0061 0.000 96 100 0.38664 96 101 -0.18536 96 102 0.50527 96 103 0.18214 10 Singlet-A 6.0878 203.66 0.0399 0.000 91 99 0.12801 92 99 0.13644 93 97 -0.13401 93 99 -0.25265 94 97 0.25781 94 98 0.17635 94 99 0.48110 95 100 0.10772 96 99 0.11055 PT72537S Thu Dec 2 13:34:07 2021 GINC-DEPAZ22 PAULAPLA 02-Dec-2021 0 Electronic spectrum oxpoconazole CONF378 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1513.7725415 RMSD=4.355e-09 PG=C01 [X(C19H24Cl1N3O2)] 0 -6.0303752426 1.6847083966 -2.0677290441 0 3.1475477518 1.5529577611 -0.1462266117 0 1.360848139 -1.2322724776 2.3849156339 0 2.3175460589 -0.5077503999 0.4431952642 0 1.5124480909 -2.7259943487 0.6521089121 0 1.8491558342 -4.838853241 0.0702845924 0 2.6281978887 0.8591196132 0.9959304409 0 2.7004541566 -0.592763155 -1.0124163157 0 2.7041403412 0.9056118964 -1.3402146858 0 1.3910274897 1.5913074717 1.5478015874 0 3.7433364124 0.7913706018 2.0317809966 0 4.1104389217 -1.1723445134 -1.1706042412 0 1.6871593888 -1.3086715387 -1.9050132575 0 0.1260586961 1.5291524065 0.6913758453 0 1.731693488 -1.4180568802 1.2279769112 0 -1.0745085515 2.1780349831 1.4026973718 0 -2.3310390393 2.0803887627 0.5730967347 0 0.2684293798 -3.2458852276 0.3382297849 0 2.4254084681 -3.7300566422 0.4853691878 0 -2.7105732512 3.1144520932 -0.2894607301 0 -3.1143021546 0.9202056497 0.6026632114 0 0.5004288084 -4.5397036951 -0.0330744466 0 -3.8394940665 3.0047631955 -1.1011446385 0 -4.2464409187 0.7885986137 -0.1991941109 0 -4.5930290062 1.8379200124 -1.0440316845 0 3.4067145211 1.1450962747 -2.13748352 0 1.7048754064 1.2468434887 -1.6236197604 0 1.7048183128 2.6320549474 1.6744486547 0 1.1739581596 1.201330171 2.5425725388 0 4.6249037491 0.3172231698 1.5984901867 0 3.4217904993 0.2269674188 2.9069418152 0 4.0005221377 1.8056299793 2.3448354674 0 4.3974927736 -1.1254606328 -2.2240531872 0 4.1489409397 -2.2144665203 -0.8559577483 0 4.8343786613 -0.6012896292 -0.5864302816 0 0.6653881835 -1.0268010139 -1.6448533623 0 1.8772505749 -0.9999401646 -2.9366940322 0 1.7838777474 -2.3926252528 -1.862391399 0 0.2830231576 2.0369244982 -0.2639491298 0 -0.1245578166 0.4888910139 0.4611519573 0 -0.848301998 3.2279035719 1.61268718 0 -1.2288923743 1.6797653555 2.3652294226 0 -0.6243378541 -2.6450442974 0.3894229232 0 3.4696098665 -3.598249069 0.7162058256 0 -2.1187517919 4.0228252729 -0.3303825755 0 -2.837967397 0.1046511395 1.2627782933 0 -0.2189820014 -5.2695903335 -0.3687846779 0 -4.1253383109 3.8128494944 -1.7628601663 0 -4.8467561859 -0.1119348199 -0.165152812 Gaussian 16 2-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=Water) 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/water/CONF378/op #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point oxpoconazole CONF378 water 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 2386.7412124097 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 -0.0620735382 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 9.377836 0.000000 9.108513 4.166111 0.000000 8.988849 2.298443 2.282648 0.000000 9.151284 4.649766 2.292773 2.369058 0.000000 10.450597 6.525944 4.313164 4.372288 2.217220 0.000000 9.221632 1.433757 2.812361 1.506770 3.770431 5.825000 0.000000 9.084489 2.356755 3.707476 1.507531 2.955110 4.463881 2.479242 0.000000 8.799320 1.428732 4.500175 2.308159 4.310226 5.976570 2.337841 1.533817 0.000000 8.255786 2.440608 2.945212 2.546495 4.410907 6.613615 1.539887 3.611022 3.245779 0.000000 10.636234 2.383002 3.145804 2.498839 4.387734 6.255782 1.523519 3.502937 3.530345 2.531302 0.000000 10.573727 3.066559 4.495060 2.502099 3.533506 4.482911 3.319301 1.532643 2.514825 4.735261 3.774416 0.000000 8.279320 3.662648 4.303000 2.559872 2.928857 4.048485 3.741704 1.528405 2.501259 4.518794 4.912880 2.535789 0.000000 6.748225 3.135529 3.466735 3.002196 4.475477 6.626184 2.608141 3.746057 3.341058 1.528880 3.927557 5.161428 4.151086 0.000000 8.985463 3.566512 1.229044 1.337073 1.445819 3.613294 2.458271 2.576620 3.597318 3.045425 3.094249 3.387034 3.135215 3.398830 0.000000 6.070243 4.540446 4.304174 4.431718 5.595108 7.717503 3.951586 5.268818 4.839506 2.538537 5.052743 6.688094 5.543003 1.538957 4.564775 0.000000 4.562413 5.550723 5.280762 5.322094 6.154669 8.099553 5.124872 5.914010 5.513066 3.878534 6.378665 7.423840 5.811426 2.520948 5.401276 1.508854 0.000000 8.353103 5.617198 3.071960 3.421590 1.384337 2.260097 4.780391 3.844222 5.097528 5.110942 5.589502 4.619219 3.285990 4.790195 2.504745 5.688188 5.931407 0.000000 10.360418 5.369417 3.313682 3.224387 1.367275 1.316735 4.621941 3.487352 4.989977 5.524095 4.956978 3.481877 3.481673 5.743581 2.525480 6.927948 7.509512 2.215543 0.000000 4.028336 6.064352 6.528612 6.240122 7.268513 9.174727 5.936433 6.598888 5.941564 4.745380 7.241396 8.104273 6.443142 3.394362 6.525334 2.533177 1.399049 7.051407 8.592204 0.000000 4.027275 6.338137 5.276036 5.618671 5.891013 7.621424 5.756275 6.221652 6.134269 4.652060 7.006153 7.727880 5.857505 3.298276 5.416841 2.526450 1.400143 5.372998 7.233747 2.402832 0.000000 9.248488 6.643837 4.186418 4.448078 2.187053 1.385366 5.893517 4.623588 6.018008 6.393875 6.572703 5.066089 3.918170 6.123397 3.584821 7.047686 7.225668 1.365890 2.151711 8.304358 6.578834 0.000000 2.734372 7.199886 7.559672 7.254783 8.034847 9.759882 7.129695 7.464649 6.876245 6.031014 8.497861 8.980784 7.056616 4.595233 7.484937 3.820713 2.435773 7.616918 9.334015 1.394749 2.788233 8.768961 0.000000 2.734384 7.433580 6.496402 6.721541 6.800138 8.300430 6.978105 7.129435 7.044587 5.956290 8.295408 8.638656 6.520427 4.523305 6.530255 3.815461 2.435964 6.078646 8.087054 2.788661 1.393569 7.138009 2.427036 0.000000 1.771269 7.797678 7.525451 7.447823 7.809165 9.344664 7.567405 7.687920 7.362445 6.525898 8.947116 9.210215 7.076941 5.037536 7.467632 4.299087 2.791146 7.168647 9.088448 2.396362 2.395921 8.224319 1.390180 1.391025 0.000000 9.452762 2.049054 5.503594 3.252398 5.133752 6.565659 3.241320 2.187404 1.089312 4.224148 4.197762 2.607799 3.005310 4.348867 4.549920 5.803551 6.414346 5.937904 5.622227 6.686910 7.076909 6.722498 7.552476 7.902838 8.103798 0.000000 7.760352 2.087510 4.725751 2.779512 4.582511 6.318689 2.804442 2.179197 1.093292 3.205475 4.210075 3.441574 2.571022 2.816303 3.903078 4.213157 4.670007 5.108507 5.453122 4.976357 5.318599 6.120838 5.839803 6.136542 6.352078 1.780636 0.000000 8.644916 2.561401 3.944123 3.427798 5.458102 7.642555 2.110999 4.313929 3.614892 1.094376 2.769722 5.324922 5.323738 2.162246 4.074735 2.829247 4.219651 6.196683 6.512267 4.856473 5.225234 7.469961 6.211460 6.505871 6.905336 4.431515 3.577159 0.000000 8.566852 3.353854 2.445855 2.938730 4.371762 6.561396 2.150354 4.264611 4.183891 1.090308 2.651543 5.295747 5.132690 2.152322 2.983357 2.703492 4.115408 5.045477 5.487877 5.173976 4.715024 6.328275 6.454746 6.088379 6.821079 5.185681 4.200131 1.755684 0.000000 11.351042 2.598780 3.697764 2.709093 4.454682 6.051885 2.154893 3.368741 3.559708 3.476178 1.090742 3.186121 4.852671 4.746708 3.393986 5.998688 7.248815 5.767397 4.738913 8.074532 7.826274 6.577464 9.282076 9.063919 9.709054 4.015826 4.446656 3.727079 3.685371 0.000000 10.780343 3.339955 2.578638 2.798073 4.177301 6.015176 2.163647 4.068618 4.360495 2.798693 1.089885 4.365626 5.340603 4.179266 2.895074 5.126999 6.478970 5.348147 4.744980 7.494027 6.964969 6.316582 8.746837 8.292484 9.079796 5.127320 4.951155 3.201793 2.476873 1.779796 0.000000 10.959208 2.645146 4.024716 3.435167 5.439803 7.345142 2.144458 4.325923 4.008770 2.736907 1.092186 4.608550 5.754280 4.221592 4.097208 5.175157 6.580518 6.593390 6.048341 7.327437 7.378338 7.626819 8.647459 8.690158 9.237672 4.569474 4.618536 2.530346 2.897196 1.778268 1.772870 0.000000 10.801015 3.612984 5.520436 3.438308 4.376928 5.054433 4.175794 2.152155 2.788166 5.535933 4.713203 1.092864 2.735189 5.813075 4.371340 7.349095 7.960820 5.301949 4.244291 8.499654 8.282641 5.625349 9.282652 9.081920 9.539578 2.478823 3.638480 6.047126 6.206920 4.092052 5.395198 5.442759 0.000000 10.967700 3.962322 4.386505 2.820405 3.080101 3.610311 3.897317 2.180026 3.472296 5.279021 4.187912 1.089267 2.825128 5.708985 3.289398 7.188881 7.904310 4.189067 2.658333 8.704667 8.044156 4.404033 9.545448 8.940480 9.637388 3.671494 4.306208 5.988778 5.662879 3.558133 4.544091 5.140844 1.766181 0.000000 11.201023 2.771274 4.614374 2.720905 4.133228 5.224919 3.082839 2.176045 2.716037 4.606419 3.159890 1.091536 3.484830 5.323518 3.685897 6.826143 7.738160 5.356937 4.091586 8.415535 8.179879 5.882213 9.407689 9.194728 9.748598 2.737491 3.779570 5.035895 5.141865 2.379374 3.858117 3.883413 1.774101 1.773361 0.000000 7.236322 3.880999 4.094499 2.712745 2.980068 4.344508 3.792500 2.174824 2.825515 4.192146 5.128075 3.480585 1.091398 3.504532 3.089214 4.752450 4.853093 3.002421 3.865632 5.512185 4.809181 3.868530 6.069851 5.432465 6.018186 3.531953 2.500089 5.048307 4.770508 5.291828 5.467040 5.921436 3.778070 3.764046 4.322245 0.000000 8.396010 3.989693 5.351652 3.443801 3.998981 4.876470 4.414245 2.132206 2.619851 5.202084 5.601501 2.852355 1.093533 4.756666 4.188137 6.135367 6.286236 4.284589 4.411862 6.707026 6.413237 4.780855 7.217206 6.942073 7.314379 2.753031 2.608048 5.872287 5.946644 5.463736 6.167575 6.346185 2.622067 3.311361 3.798324 1.771492 0.000000 8.816426 4.513584 4.423233 3.025440 2.550984 3.118257 4.410978 2.191363 3.463801 5.258847 5.398323 2.716715 1.089094 4.964920 3.240815 6.302548 6.547671 2.804883 2.777096 7.280254 6.406521 3.098966 7.831578 7.017917 7.696244 3.901890 3.648148 6.145152 5.717711 5.233776 5.682567 6.343470 2.927027 2.576465 3.760654 1.778712 1.761368 0.000000 6.575460 2.907505 4.343482 3.333873 5.003603 7.059802 2.911076 3.649580 2.880976 2.169951 4.335383 5.076469 3.982173 1.093214 4.032541 2.154185 2.745151 5.317040 6.197529 3.181719 3.679660 6.584270 4.316568 4.698782 4.942066 3.750058 2.120046 2.476503 3.060808 5.027721 4.814806 4.547423 5.547211 5.776688 5.270579 3.382235 4.348295 4.942519 0.000000 6.534822 3.493969 2.978204 2.637705 3.612719 5.695014 2.828555 3.364829 3.379366 2.166363 4.185567 4.832963 3.480271 1.094512 2.769502 2.154558 2.722858 3.757406 4.929750 3.760913 3.024009 5.091329 4.750909 4.185188 4.904354 4.433215 2.875342 3.067875 2.554609 4.886757 4.315910 4.722113 5.501400 5.225487 5.184301 2.712304 4.215354 4.164627 1.757356 0.000000 6.540703 4.676113 5.036849 5.034423 6.476477 8.644527 4.251773 5.838008 5.170350 2.774392 5.214928 7.190133 6.275611 2.164243 5.328164 1.094298 2.143839 6.691881 7.771823 2.664412 3.388270 8.053777 4.044985 4.558560 4.797206 6.042105 4.573510 2.622456 3.010186 6.199052 5.377211 5.105879 7.822450 7.790124 7.196645 5.568244 6.782342 7.113008 2.494011 3.058109 0.000000 6.534936 5.047447 3.897064 4.588754 5.464471 7.565285 4.174396 5.657971 5.458789 2.745905 5.061965 7.010357 5.972360 2.158787 4.433386 1.094794 2.141720 5.532878 6.793671 3.361709 2.690416 6.886524 4.537247 4.059070 4.792232 6.484531 4.970446 3.160806 2.456429 6.058988 4.902339 5.230969 7.783766 7.379850 7.118902 5.195629 6.703681 6.598024 3.053855 2.502648 1.762924 0.000000 7.349122 5.668974 3.149425 3.636701 2.154393 3.321569 4.819337 4.151054 5.165034 4.832206 5.795073 5.198138 3.520419 4.251845 2.785598 4.948886 5.027552 1.077341 3.238427 6.163202 4.353895 2.243510 6.669284 5.025535 6.156482 6.082746 4.962294 5.909656 4.760727 6.147472 5.563947 6.709804 5.861585 4.951824 5.909891 2.901790 4.475195 3.306643 4.813630 3.174346 6.003170 4.793045 0.000000 11.220947 5.232824 3.581803 3.309527 2.143693 2.140604 4.544706 3.551434 5.009947 5.651863 4.590689 3.139383 3.910254 6.121290 2.834696 7.381446 8.118801 3.242620 1.077504 9.179672 7.986064 3.203716 10.016263 8.922994 9.882131 5.535957 5.662508 6.545946 5.625086 4.176608 4.408389 5.668881 3.952312 2.201827 3.541359 4.477790 4.757152 3.308230 6.547535 5.448652 8.126771 7.256214 4.216135 0.000000 4.877085 5.819628 6.862690 6.387901 7.726414 9.717725 5.856763 6.707725 5.830701 4.664591 7.098323 8.154666 6.737157 3.507359 6.845262 2.738113 2.152766 7.679833 9.023415 1.084928 3.389387 8.959096 2.142774 3.873563 3.377152 6.486734 4.898843 4.535778 5.201600 7.932776 7.455630 7.036921 8.517763 8.857991 8.354282 5.914220 6.927414 7.663914 3.117168 4.134251 2.453867 3.680775 6.871090 9.508202 0.000000 4.876508 6.317379 4.547154 5.256051 5.226049 6.915880 5.524436 6.028019 6.175117 4.491746 6.661570 7.472109 5.701680 3.337837 4.816809 2.725488 2.153178 4.661608 6.558390 3.388890 1.085008 5.864653 3.873221 2.142182 3.377253 7.186123 5.502119 5.214801 4.351566 7.473442 6.473238 7.129454 8.125457 7.660564 7.923561 4.691269 6.410068 6.112653 3.975570 2.855317 3.719665 2.507091 3.636445 7.334558 4.290399 0.000000 9.220682 7.611190 5.136016 5.456043 3.241906 2.157663 6.894198 5.550683 6.900829 7.303243 7.628757 6.014501 4.656420 6.889550 4.603161 7.703064 7.705201 2.198368 3.176876 8.746799 6.902185 1.078419 9.061423 7.276733 8.372870 7.577742 6.909396 8.385214 7.231120 7.651528 7.361912 8.673332 6.475158 5.352557 6.883085 4.517934 5.405392 3.810412 7.324490 5.818747 8.748124 7.535801 2.761781 4.192409 9.484703 6.197060 0.000000 2.872472 7.785595 8.529686 8.065049 8.965110 10.672720 7.870559 8.158678 7.434544 6.806322 9.243629 9.645255 7.748246 5.414141 8.403113 4.690515 3.417254 8.575868 10.240227 2.158755 3.871083 9.703351 1.082856 3.406730 2.153090 7.999317 6.371434 6.870232 7.310221 10.004240 9.572082 9.323717 9.860946 10.276902 10.057094 6.810815 7.782795 8.569519 4.983402 5.656958 4.740828 5.475452 7.654653 10.897403 2.474363 4.956062 9.984677 0.000000 2.872051 8.165851 6.803849 7.200971 6.923923 8.199660 7.626664 7.609825 7.709229 6.689185 8.912473 9.075613 6.866684 5.306194 6.850019 4.683158 3.417620 6.019980 8.148519 3.871473 2.157835 6.943700 3.406533 1.082819 2.153773 8.578461 6.848159 7.337353 6.730932 9.644011 8.827315 9.394223 9.524833 9.263931 9.702645 5.780158 7.326818 7.214394 5.562553 4.801292 5.504804 4.764658 4.955100 9.060526 4.956365 2.474092 6.932472 4.298493 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3001974 0.1069482 0.0922563 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= 1.11D-06 NBF= 1199 NBsUse= 1197 1.00D-06 EigRej= 9.02D-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= 1322 1322 1322 1322 1322 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.77894866649 -1513.84677298850 -0.067824322010 -1513.84672444034 0.000048548167 -1513.84708829287 -0.000363852531 -1513.84713360311 -0.000045310243 -1513.84713813726 -0.000004534146 -1513.84713869638 -0.000000559120 -1513.84713873512 -0.000000038740 -1513.84713874094 -0.000000005827 -1513.84713874088 0.000000000065 -1513.84713874104 -0.000000000165 -1513.84713874109 -0.000000000043 -1513.84713874 12 1.507767882397e+03 -8.317182196187e+03 2.908876389104e+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. PT61265.200S Thu Dec 2 14:17:23 2021 GINC-DEPAZ22 PAULAPLA 02-Dec-2021 0 Single Point oxpoconazole CONF378 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1513.8471387 RMSD=3.011e-09 Dipole=1.282464,1.8214165,-1.04271 Quadrupole=2.4582464,-8.2043945,5.7461481,9.881951,-8.5820939,4.5998227 PG=C01 [X(C19H24Cl1N3O2)] 0 -6.0303752426 1.6847083966 -2.0677290441 0 3.1475477518 1.5529577611 -0.1462266117 0 1.360848139 -1.2322724776 2.3849156339 0 2.3175460589 -0.5077503999 0.4431952642 0 1.5124480909 -2.7259943487 0.6521089121 0 1.8491558342 -4.838853241 0.0702845924 0 2.6281978887 0.8591196132 0.9959304409 0 2.7004541566 -0.592763155 -1.0124163157 0 2.7041403412 0.9056118964 -1.3402146858 0 1.3910274897 1.5913074717 1.5478015874 0 3.7433364124 0.7913706018 2.0317809966 0 4.1104389217 -1.1723445134 -1.1706042412 0 1.6871593888 -1.3086715387 -1.9050132575 0 0.1260586961 1.5291524065 0.6913758453 0 1.731693488 -1.4180568802 1.2279769112 0 -1.0745085515 2.1780349831 1.4026973718 0 -2.3310390393 2.0803887627 0.5730967347 0 0.2684293798 -3.2458852276 0.3382297849 0 2.4254084681 -3.7300566422 0.4853691878 0 -2.7105732512 3.1144520932 -0.2894607301 0 -3.1143021546 0.9202056497 0.6026632114 0 0.5004288084 -4.5397036951 -0.0330744466 0 -3.8394940665 3.0047631955 -1.1011446385 0 -4.2464409187 0.7885986137 -0.1991941109 0 -4.5930290062 1.8379200124 -1.0440316845 0 3.4067145211 1.1450962747 -2.13748352 0 1.7048754064 1.2468434887 -1.6236197604 0 1.7048183128 2.6320549474 1.6744486547 0 1.1739581596 1.201330171 2.5425725388 0 4.6249037491 0.3172231698 1.5984901867 0 3.4217904993 0.2269674188 2.9069418152 0 4.0005221377 1.8056299793 2.3448354674 0 4.3974927736 -1.1254606328 -2.2240531872 0 4.1489409397 -2.2144665203 -0.8559577483 0 4.8343786613 -0.6012896292 -0.5864302816 0 0.6653881835 -1.0268010139 -1.6448533623 0 1.8772505749 -0.9999401646 -2.9366940322 0 1.7838777474 -2.3926252528 -1.862391399 0 0.2830231576 2.0369244982 -0.2639491298 0 -0.1245578166 0.4888910139 0.4611519573 0 -0.848301998 3.2279035719 1.61268718 0 -1.2288923743 1.6797653555 2.3652294226 0 -0.6243378541 -2.6450442974 0.3894229232 0 3.4696098665 -3.598249069 0.7162058256 0 -2.1187517919 4.0228252729 -0.3303825755 0 -2.837967397 0.1046511395 1.2627782933 0 -0.2189820014 -5.2695903335 -0.3687846779 0 -4.1253383109 3.8128494944 -1.7628601663 0 -4.8467561859 -0.1119348199 -0.165152812