Gaussian 16 GINC-DEPAZ08 PAULAPLA Optimization oxpoconazole CONF59 water EM64L-G16RevC.01 1-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:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;4;5;6;2;3;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.2665,-.7647,-.2401;3.1528,1.3224,.9507;2.587,-2.4478,-1.3415;2.5137,-.4225,-.3264;.6908,-1.9058,-.212;-.9142,-3.0011,.8229;2.01,.5339,.7109;3.8366,.0148,-.8337;3.8604,1.4301,-.2627;.869,1.3839,.151;1.6526,-.1302,2.0313;4.9666,-.8168,-.232;3.916,.0566,-2.3517;.4101,2.5114,1.0652;2.0177,-1.6118,-.6685;-.8196,3.2276,.495;-1.9765,2.2873,.2999;-.4906,-1.4854,-.7762;.3744,-2.8332,.7266;-2.3612,1.8666,-.9696;-2.6457,1.7527,1.3989;-1.4633,-2.1703,-.1177;-3.3765,.9372,-1.1479;-3.6604,.8218,1.2438;-4.0156,.4214,-.0344;4.8717,1.7784,-.0545;3.3857,2.1455,-.9459;.0209,.7265,-.0331;1.1531,1.795,-.8227;1.6922,.6119,2.8282;2.3599,-.9203,2.283;.6458,-.5413,2.033;4.9393,-.7954,.8582;5.927,-.409,-.5497;4.9256,-1.8543,-.5554;3.0383,.5396,-2.7828;4.79,.6416,-2.6429;4.0226,-.9305,-2.7933;.1588,2.123,2.0555;1.2087,3.2413,1.2101;-.5615,3.6959,-.4578;-1.1033,4.0343,1.1746;-.5266,-.7836,-1.5917;1.1268,-3.3336,1.3153;-1.8553,2.262,-1.842;-2.3696,2.0604,2.4005;-2.5279,-2.1132,-.274;-3.6561,.6192,-2.1431;-4.1655,.4158,2.1096; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2927389/Gau-30390.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2927389/" chk=/home/paulapla/almacen/ADAMA/censo_results/oxpoconazole/water/CONF59/opt-b3 #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 CONF59 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 1.7361 1.4089 1.4088 1.2149 1.4981 1.4827 1.3332 1.4336 1.375 1.3569 1.303 1.3698 1.529 1.5206 1.5263 1.5267 1.5207 1.0897 1.0972 1.5224 1.0887 1.0944 1.0896 1.0899 1.0875 1.0907 1.0907 1.0875 1.0906 1.0913 1.0866 1.533 1.093 1.0916 1.5035 1.0925 1.0924 1.3916 1.3934 1.3597 1.0765 1.0784 1.388 1.0832 1.3857 1.0836 1.0776 1.3836 1.0815 1.3858 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 24 107.6729 110.403 128.4629 120.4787 127.0005 125.185 107.0038 105.5147 101.6779 110.8854 106.6943 110.6195 113.6706 112.668 99.1711 111.4031 113.3434 110.2448 110.3116 111.705 104.0929 109.0286 111.6423 112.484 111.3986 108.1836 114.6295 107.9152 109.9359 108.2917 109.5291 106.1745 109.2073 111.3782 112.5857 107.5311 106.8606 109.0553 111.3903 109.4674 111.9918 107.8117 108.3654 107.6563 111.3949 108.8396 112.6908 107.5629 108.7007 107.4504 111.373 110.4959 110.7569 108.5809 108.8969 106.5898 125.5652 117.9673 116.4607 111.9212 109.5808 108.7789 109.6748 110.0407 106.7019 121.3391 120.4739 118.087 105.1825 122.6096 132.1682 111.7019 122.1424 126.1437 121.4565 119.6876 118.8533 121.4072 119.8555 118.7362 110.5683 121.8565 127.5743 118.9539 120.2786 120.7664 119.0168 120.305 120.6781 119.482 119.4344 121.0771 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33.5185 -84.1115 152.8584 -43.6031 -163.846 76.6831 -11.0063 106.8154 -125.2668 159.6077 -82.5706 45.3473 -13.079 103.0094 -129.9924 175.442 -68.4696 58.5286 -166.2245 14.7479 3.5594 -175.4682 -98.4344 80.6701 69.891 -111.0045 171.3321 -6.6317 1.291 -176.6728 -172.0798 9.1087 -1.809 179.3794 1.5117 -179.7344 -0.65 179.0309 -60.3041 178.9605 63.5768 -172.3311 66.9335 -48.4502 59.2056 -61.5298 -176.9135 45.8845 -72.7307 164.4113 157.1195 38.5043 -84.3538 -76.0264 165.3583 42.5003 32.8732 150.7595 -87.5769 -84.0976 33.7887 155.4523 152.0656 -90.0481 31.6155 -55.4516 -174.5884 66.0908 53.6365 -65.5003 175.179 176.6628 57.526 -61.7948 45.733 164.1646 -76.7508 -64.4393 53.9924 173.0769 172.5725 -68.9959 50.0886 -174.4969 -53.7272 64.1542 -53.9694 66.8003 -175.3182 61.4058 -177.8246 -59.9431 58.9839 -62.9097 -179.2134 -62.9023 175.2041 58.9004 -178.5892 59.5172 -56.7865 -106.5472 69.7472 15.2925 -168.4132 132.3774 -51.3283 176.0869 -3.332 -0.2932 -179.712 -175.9991 3.6055 0.4136 -179.9819 -0.4191 179.923 177.2666 -2.3914 -0.0277 -179.6288 179.3959 -0.2053 -0.2098 179.7796 -179.8186 0.1707 -178.8279 0.2427 0.7712 179.8418 178.9448 -0.1263 -1.0445 179.8844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2501.0903936257 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= 1.04D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 6.49D-07 NBFU= 701 Berny optimization. local minimum Step number 19 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.00251 0.00354 0.00410 0.00488 0.00512 0.00535 0.00649 0.00787 0.01520 0.01692 0.01805 0.01861 0.02197 0.02225 0.02256 0.02268 0.02274 0.02283 0.02293 0.02348 0.02439 0.02490 0.02532 0.02724 0.03554 0.04140 0.04281 0.04531 0.04680 0.04849 0.04880 0.05017 0.05308 0.05478 0.05534 0.05571 0.05584 0.05644 0.05745 0.05788 0.05899 0.05985 0.06236 0.06792 0.07778 0.07998 0.08245 0.08906 0.09249 0.09428 0.10398 0.11219 0.12142 0.12533 0.12909 0.13062 0.15274 0.15918 0.15959 0.15994 0.15998 0.15998 0.15999 0.16000 0.16001 0.16003 0.16017 0.16029 0.16035 0.16052 0.16076 0.16289 0.17160 0.18393 0.19331 0.21201 0.22002 0.22170 0.22262 0.23347 0.23436 0.24399 0.24969 0.25031 0.25567 0.26540 0.26593 0.27810 0.29061 0.29763 0.29927 0.30122 0.30385 0.30644 0.31141 0.31782 0.32592 0.33026 0.34007 0.34352 0.34524 0.34560 0.34585 0.34674 0.34699 0.34734 0.34744 0.34783 0.34843 0.34876 0.34972 0.35082 0.35198 0.35280 0.35568 0.35605 0.35621 0.35815 0.35828 0.36210 0.36423 0.36697 0.39764 0.40310 0.41341 0.43268 0.43318 0.45191 0.47080 0.47652 0.47800 0.48253 0.49167 0.50849 0.53776 0.55577 0.61976 0.64166 0.96289 1.04083 -5.71087277e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 D1 D2 D3 D4 D5 D6 D7 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 3.34625 2.70207 2.70094 2.32295 2.86737 2.84208 2.52674 2.74065 2.62102 2.58351 2.48706 2.61867 2.89719 2.87851 2.90187 2.89816 2.88765 2.05734 2.06827 2.89120 2.05505 2.06623 2.06107 2.06052 2.05751 2.06447 2.06506 2.05919 2.06431 2.06647 2.05805 2.91743 2.06639 2.06661 2.85787 2.06741 2.06791 2.64240 2.64667 2.58179 2.03362 2.03807 2.63631 2.04961 2.63173 2.05017 2.03662 2.62444 2.04606 2.62904 2.04617 1.87956 1.92536 2.24593 2.10516 2.22914 2.17435 1.86953 1.84129 1.76939 1.94042 1.85701 1.91331 1.98782 1.98346 1.74198 1.92463 1.96775 1.92512 1.93329 1.95978 1.82423 1.88794 1.93380 1.96046 1.94659 1.90883 2.00480 1.86835 1.90606 1.90065 1.91774 1.86027 1.88599 1.92735 1.95157 1.89634 1.88556 1.91554 1.92770 1.90411 1.94155 1.89494 1.90106 1.89361 1.93300 1.89381 1.95117 1.89063 1.90385 1.88993 1.94567 1.92375 1.92477 1.89179 1.90732 1.86861 2.19077 2.05343 2.03898 1.95344 1.91230 1.89708 1.91162 1.91496 1.87263 2.11765 2.10077 2.06254 1.83859 2.13138 2.31288 1.94670 2.12621 2.21011 2.11964 2.08705 2.07639 2.11869 2.08774 2.07669 1.92835 2.12608 2.22872 2.07164 2.10625 2.10523 2.07264 2.10694 2.10359 2.08197 2.08001 2.12118 0.60105 -1.43134 2.68382 -0.74621 -2.83832 1.35273 -0.23818 1.81399 -2.22500 2.77764 -1.45337 0.79082 -0.17594 1.84958 -2.22774 3.07969 -1.17798 1.02788 -2.97670 0.16252 0.02777 -3.11620 -1.72095 1.42283 1.24782 -1.89159 3.01324 -0.10399 0.02034 -3.09689 -3.02351 0.13683 -0.02473 3.13560 0.01807 3.13982 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0.00027 0.00033 0.00032 0.00038 0.00037 -0.00003 -0.00005 -0.00002 -0.00005 0.00004 0.00004 0.00004 0.00004 -0.00012 -0.00005 -0.00002 0.00005 -0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00002 0.00002 0.00003 0.00003 -0.00001 -0.00001 -0.00003 -0.00003 3.34622 2.70206 2.70091 2.32295 2.86738 2.84209 2.52678 2.74065 2.62100 2.58352 2.48708 2.61866 2.89721 2.87852 2.90187 2.89817 2.88765 2.05734 2.06828 2.89118 2.05505 2.06623 2.06107 2.06053 2.05751 2.06447 2.06506 2.05920 2.06432 2.06647 2.05805 2.91745 2.06639 2.06661 2.85785 2.06741 2.06791 2.64241 2.64667 2.58180 2.03362 2.03807 2.63629 2.04961 2.63174 2.05017 2.03663 2.62445 2.04606 2.62904 2.04618 1.87957 1.92536 2.24593 2.10516 2.22907 2.17440 1.86953 1.84129 1.76940 1.94042 1.85701 1.91331 1.98781 1.98346 1.74195 1.92465 1.96779 1.92512 1.93327 1.95976 1.82422 1.88795 1.93382 1.96046 1.94656 1.90884 2.00476 1.86834 1.90604 1.90068 1.91777 1.86029 1.88600 1.92733 1.95154 1.89635 1.88558 1.91555 1.92771 1.90411 1.94153 1.89495 1.90105 1.89362 1.93301 1.89378 1.95116 1.89063 1.90385 1.88994 1.94572 1.92377 1.92475 1.89177 1.90728 1.86862 2.19078 2.05343 2.03897 1.95342 1.91233 1.89701 1.91165 1.91497 1.87265 2.11764 2.10077 2.06255 1.83860 2.13138 2.31288 1.94669 2.12619 2.21013 2.11964 2.08705 2.07639 2.11869 2.08773 2.07670 1.92835 2.12608 2.22872 2.07165 2.10625 2.10522 2.07264 2.10694 2.10359 2.08197 2.08002 2.12117 0.60097 -1.43142 2.68374 -0.74622 -2.83834 1.35268 -0.23802 1.81414 -2.22485 2.77776 -1.45326 0.79094 -0.17610 1.84942 -2.22788 3.07956 -1.17811 1.02777 -2.97665 0.16252 0.02778 -3.11624 -1.72086 1.42296 1.24783 -1.89154 3.01332 -0.10399 0.02049 -3.09683 -3.02357 0.13684 -0.02486 3.13555 0.01812 3.13979 -0.00453 3.12916 -1.11033 3.06042 1.05285 -3.05237 1.11837 -0.88919 0.98422 -1.12822 -3.13579 0.79229 -1.27964 2.86522 2.72634 0.65441 -1.48392 -1.34886 2.86239 0.72407 0.53371 2.57645 -1.55666 -1.49144 0.55130 2.70137 2.61110 -1.62934 0.52073 -1.01939 -3.10093 1.09389 0.88798 -1.19356 3.00126 3.05341 0.97187 -1.11649 0.83562 2.90865 -1.29147 -1.09972 0.97332 3.05639 3.02256 -1.18758 0.89548 -3.00443 -0.90275 1.15679 -0.90979 1.19189 -3.03176 1.12180 -3.05971 -1.00016 1.04798 -1.07612 -3.11741 -1.07239 3.08670 1.04540 -3.10313 1.05595 -0.98534 -1.85329 1.21532 0.27120 -2.94337 2.32250 -0.89207 3.06480 -0.06040 -0.00536 -3.13056 -3.06399 0.06502 0.00689 3.13590 -0.01015 3.13993 3.10354 -0.02956 -0.00197 -3.13084 3.12333 -0.00553 -0.00105 3.13435 -3.13013 0.00526 -3.12633 0.00813 0.00255 3.13700 3.12781 -0.00665 -0.00759 3.14113 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000002 0.001167 0.000267 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.103352e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 18 18 19 20 20 21 21 22 23 23 24 24 25 7 9 15 7 8 15 15 18 19 19 22 10 11 9 12 13 26 27 14 28 29 30 31 32 33 34 35 36 37 38 16 39 40 17 41 42 20 21 22 43 44 23 45 24 46 47 25 48 25 49 1.7708 1.4299 1.4293 1.2293 1.5173 1.504 1.3371 1.4503 1.387 1.3671 1.3161 1.3857 1.5331 1.5232 1.5356 1.5336 1.5281 1.0887 1.0945 1.53 1.0875 1.0934 1.0907 1.0904 1.0888 1.0925 1.0928 1.0897 1.0924 1.0935 1.0891 1.5438 1.0935 1.0936 1.5123 1.094 1.0943 1.3983 1.4006 1.3662 1.0761 1.0785 1.3951 1.0846 1.3927 1.0849 1.0777 1.3888 1.0827 1.3912 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 24 107.691 110.3149 128.6826 120.6168 127.7203 124.5808 107.1163 105.4981 101.3785 111.1782 106.3988 109.6246 113.8934 113.6437 99.8079 110.2732 112.7438 110.3015 110.7691 112.2872 104.5205 108.171 110.7988 112.3264 111.5313 109.368 114.8664 107.0487 109.209 108.8991 109.8785 106.5855 108.0594 110.429 111.8166 108.6522 108.0348 109.7522 110.449 109.0972 111.2424 108.5722 108.9226 108.4958 110.7526 108.5071 111.7935 108.3251 109.0825 108.2848 111.4785 110.2228 110.281 108.3918 109.2812 107.0637 125.522 117.6531 116.8247 111.9241 109.5665 108.6947 109.5279 109.7192 107.2936 121.3322 120.3652 118.1751 105.3437 122.1194 132.5181 111.5375 121.8228 126.6298 121.4463 119.5789 118.9682 121.3921 119.6187 118.9854 110.4865 121.8152 127.6965 118.6962 120.6792 120.6205 118.7533 120.7187 120.5271 119.2881 119.176 121.5346 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 34.4376 -82.0095 153.7718 -42.7544 -162.6237 77.5056 -13.6465 103.934 -127.4829 159.1472 -83.2722 45.3109 -10.0806 105.9732 -127.6403 176.453 -67.4932 58.8932 -170.5522 9.3115 1.5912 -178.5452 -98.6031 81.5221 71.4948 -108.3799 172.6458 -5.9581 1.1652 -177.4387 -173.2345 7.8395 -1.4171 179.6569 1.0354 179.8982 -0.2621 179.2888 -63.6214 175.3452 60.3201 -174.8921 64.0745 -50.9505 56.3873 -64.6461 -179.6711 45.3991 -73.3139 164.1685 156.2112 37.4982 -85.0195 -77.2803 164.0067 41.4891 30.5733 147.6133 -89.1958 -85.4591 31.5809 154.7718 149.5971 -93.3628 29.8281 -58.4109 -177.6736 62.6718 50.8744 -68.3883 171.9571 174.947 55.6843 -63.9703 47.8888 166.6654 -73.9836 -62.9983 55.7783 175.1292 173.1893 -68.0341 51.3169 -172.135 -51.7185 66.2839 -52.1198 68.2967 -173.7009 64.2789 -175.3046 -57.3021 60.0418 -61.6575 -178.6148 -61.4444 176.8563 59.899 -177.7988 60.5019 -56.4554 -106.2016 69.6174 15.5199 -168.6612 133.0479 -51.1331 175.6022 -3.4577 -0.3055 -179.3655 -175.5561 3.7229 0.3928 179.6718 -0.5745 179.9078 177.8212 -1.6965 -0.1128 -179.3832 178.9528 -0.3177 -0.0589 179.5846 -179.3424 0.3011 -179.1265 0.4644 0.1443 179.7353 179.211 -0.3804 -0.4333 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0669723726 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:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;4;5;6;2;3;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.2665,-.7647,-.2401;3.1528,1.3224,.9508;2.587,-2.4478,-1.3414;2.5137,-.4225,-.3264;.6908,-1.9058,-.212;-.9142,-3.0011,.8229;2.01,.5339,.7109;3.8366,.0148,-.8337;3.8604,1.4301,-.2627;.869,1.3839,.151;1.6526,-.1302,2.0313;4.9666,-.8168,-.232;3.916,.0566,-2.3517;.4101,2.5114,1.0652;2.0177,-1.6118,-.6685;-.8196,3.2276,.495;-1.9765,2.2873,.2999;-.4906,-1.4854,-.7762;.3744,-2.8332,.7266;-2.3612,1.8666,-.9696;-2.6457,1.7527,1.3989;-1.4633,-2.1703,-.1177;-3.3765,.9372,-1.1479;-3.6604,.8218,1.2438;-4.0156,.4214,-.0344;4.8717,1.7784,-.0545;3.3857,2.1455,-.9459;.0209,.7265,-.0331;1.1531,1.795,-.8227;1.6922,.6119,2.8282;2.3599,-.9203,2.283;.6458,-.5413,2.033;4.9393,-.7954,.8582;5.927,-.409,-.5497;4.9256,-1.8543,-.5554;3.0383,.5396,-2.7828;4.79,.6416,-2.6429;4.0226,-.9305,-2.7933;.1588,2.123,2.0555;1.2087,3.2413,1.2101;-.5615,3.6959,-.4578;-1.1033,4.0343,1.1746;-.5266,-.7836,-1.5917;1.1268,-3.3336,1.3153;-1.8553,2.262,-1.842;-2.3696,2.0603,2.4005;-2.5279,-2.1132,-.274;-3.656,.6192,-2.1431;-4.1655,.4158,2.1096; 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2.471568 3.623925 4.297688 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:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;4;5;6;2;3;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.2604,-1.2448,.496;-2.9457,1.6208,-.9659;-2.6478,-2.4305,.9608;-2.4445,-.3115,.1377;-.7103,-1.908,-.1538;.7919,-2.9901,-1.3764;-1.8289,.7546,-.7493;-3.7762,.1506,.662;-3.7318,1.6228,.2278;-.7094,1.4742,.0119;-1.406,.2467,-2.1217;-4.9144,-.5826,-.0585;-3.8844,.037,2.182;-.0858,2.6586,-.7292;-2.0207,-1.5598,.3611;1.1537,3.2013,.0141;2.2308,2.1496,.1588;.5246,-1.6418,.4188;-.4901,-2.7379,-1.2177;2.486,1.5345,1.3883;2.9414,1.705,-.9633;1.4325,-2.31,-.3531;3.4156,.5009,1.5059;3.8727,.6737,-.8703;4.094,.0816,.369;-4.7188,2.012,-.0163;-3.2722,2.2541,.9947;.0647,.7371,.2124;-1.088,1.8015,.984;-1.3865,1.0963,-2.8053;-2.1236,-.4846,-2.4946;-.4099,-.1924,-2.1013;-4.8593,-.4081,-1.1355;-5.8719,-.2032,.307;-4.8736,-1.6553,.1283;-3.002,.4621,2.6657;-4.7618,.6008,2.5107;-4.0028,-.997,2.5028;.2198,2.3568,-1.7348;-.8185,3.4622,-.8441;.8587,3.5612,1.0043;1.5472,4.0591,-.5398;.6266,-1.0399,1.3049;-1.2982,-3.1002,-1.8332;1.9412,1.8539,2.27;2.758,2.1622,-1.9299;2.5025,-2.347,-.229;3.5963,.0266,2.4623;4.4111,.3341,-1.7462; 0.3511283 0.1388819 0.1160233 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 723 723 723 723 723 MxSgAt= 49 MxSgA2= 49. 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= 1.08D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 6.56D-07 NBFU= 701 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 724 723 723 724 724 MxSgAt= 49 MxSgA2= 49. 1 -1.70007576e+00 3.53086537e+00 7.32029060e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010873032 -0.010001316 -0.001796620 0.005369556 0.007926291 0.012557946 0.010604420 -0.014189341 -0.011962622 -0.001330120 -0.003912072 -0.002041485 0.001423662 0.000952568 -0.000414870 -0.009502269 -0.009100345 0.008286638 -0.012637875 -0.001966333 0.004654307 0.006135002 0.002266503 -0.003732452 0.008952558 0.007276936 -0.009152993 -0.003362566 -0.000142752 -0.003897628 -0.001142140 -0.002481828 0.006148380 0.004286057 -0.003053977 0.002663883 -0.000024870 0.000383381 -0.005671961 0.002081243 0.001556889 0.003759109 -0.003750865 0.009446062 0.006227531 -0.000239950 0.004173232 -0.000892149 0.000535271 0.002734840 -0.000123051 -0.004432927 0.006442024 -0.008113966 0.013696926 -0.006808921 0.008537396 0.001759918 0.001916311 -0.004222658 0.000833647 0.001341831 0.005033373 -0.013314639 0.004089909 -0.004777933 -0.000839417 -0.000351980 -0.005159493 -0.002058180 -0.001154105 0.004620278 0.005371854 0.003924454 0.000668486 -0.000206178 -0.000743206 0.001077084 -0.001030541 -0.000810667 0.000942024 0.001448408 -0.000784684 0.000110921 0.001205695 -0.000536883 0.000390661 0.000838695 0.002221002 -0.000806029 0.001278778 -0.000653463 -0.001857481 -0.000914545 -0.000287067 -0.001700714 -0.001315279 0.000787893 0.001310800 0.000910565 0.001295478 -0.001164609 -0.001708809 -0.001574168 -0.000848211 -0.001689456 0.000468825 0.000387294 0.001717881 0.000999253 0.000519434 -0.000457239 -0.002469216 0.000406595 -0.000322931 -0.000732184 0.000276062 0.001744658 0.000407580 -0.000190251 0.000290677 -0.000006987 -0.001374748 -0.000824626 0.000712027 0.001296814 0.000742346 0.000372290 0.000532060 0.000876445 0.000543333 -0.000289238 0.000814237 0.000380172 -0.000666533 0.000806059 0.000497559 0.000771928 -0.000335446 0.000291935 -0.000142780 -0.000588836 -0.000816760 -0.000723699 -0.000821822 -0.000830323 0.000545170 0.014189341 0.004405025 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1513.77525397189 -1513.77525586543 -0.000001893548 -1513.77525587916 -0.000000013726 -1513.77525588719 -0.000000008034 -1513.77525588776 -0.000000000571 -1513.77525588791 -0.000000000142 -1513.77525588803 -0.000000000126 -1513.77525588780 0.000000000234 -1513.77525589 8 1.508098544275e+03 -8.518432935844e+03 3.009385236797e+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) PT281467.400S Wed Dec 1 14:03:55 2021 Mulliken charges: 1 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 Cl O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.101417 -0.049006 -0.362491 0.325298 -0.001148 -0.215492 -0.403125 0.130422 -0.178173 -0.013858 -0.770115 -0.505580 -0.451985 -0.186578 0.098342 -0.909872 1.194124 0.141700 -0.035798 -0.546433 -0.813892 -0.528616 -1.113835 -0.729953 1.526006 0.193810 0.193824 0.185822 0.188846 0.191237 0.203208 0.195814 0.172079 0.171201 0.174432 0.171773 0.172875 0.173183 0.162412 0.162374 0.161576 0.174669 0.203796 0.188195 0.156536 0.162907 0.173830 0.183032 0.181213 -0.00000 -101.55660 -19.14388 -19.11661 -14.38173 -14.36442 -14.30928 -10.33028 -10.28004 -10.23677 -10.23307 -10.22933 -10.21873 -10.20594 -10.19037 -10.18534 -10.18521 -10.18482 -10.17905 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2.28816 2.29411 2.30550 2.32500 2.33257 2.34249 2.34671 2.36447 2.37113 2.37628 2.39315 2.41760 2.42319 2.43180 2.44488 2.44684 2.45358 2.46592 2.47065 2.49078 2.49726 2.51537 2.52316 2.53636 2.54158 2.54340 2.55400 2.56040 2.56928 2.57352 2.57510 2.58891 2.59285 2.59754 2.60367 2.61811 2.62350 2.63455 2.63678 2.64245 2.64534 2.65277 2.66065 2.66925 2.68431 2.69080 2.69453 2.69878 2.71047 2.72224 2.72348 2.73555 2.74034 2.75212 2.75868 2.77336 2.77541 2.79354 2.80207 2.80577 2.81345 2.82344 2.83091 2.84043 2.84434 2.85751 2.86139 2.86746 2.87215 2.88533 2.89340 2.90959 2.92021 2.92437 2.93474 2.93870 2.94370 2.95226 2.95430 2.96224 2.96830 2.98560 2.99211 2.99907 3.01670 3.02275 3.03020 3.03989 3.04334 3.06075 3.06729 3.10925 3.11002 3.12110 3.12694 3.15891 3.16484 3.17506 3.19237 3.20653 3.23670 3.24212 3.26629 3.29216 3.30793 3.32817 3.36072 3.38491 3.41960 3.42224 3.45962 3.47504 3.49816 3.51961 3.52725 3.55001 3.60435 3.61421 3.62390 3.66846 3.68688 3.74229 3.77448 3.78246 3.79497 3.81384 3.82107 3.82663 3.83452 3.85660 3.86052 3.86527 3.87085 3.88844 3.90368 3.92015 3.97715 3.99444 4.01231 4.04881 4.09667 4.10648 4.13404 4.13768 4.15475 4.16031 4.20328 4.25282 4.31644 4.33463 4.35056 4.39636 4.50949 4.75158 4.78221 4.83396 4.83791 5.11951 5.13499 5.20193 5.26967 5.31762 5.46457 5.67980 5.79657 9.80125 23.58685 23.72673 23.79762 23.82476 23.88435 23.88773 23.92378 23.95214 23.96108 23.96856 23.97059 23.99263 23.99568 24.00844 24.02670 24.06886 24.09754 24.17727 24.18135 25.96977 26.16514 26.72229 35.51761 35.60076 35.67599 49.98649 50.03303 215.79900 1-A. Mulliken charges: 1 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 Cl O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.078111 -0.063508 -0.369949 0.315347 0.012464 -0.227108 -0.373988 0.107765 -0.174028 0.043667 -0.785459 -0.505532 -0.443469 -0.194446 0.103291 -0.874385 1.168586 0.152434 -0.039406 -0.497050 -0.832451 -0.574023 -1.207672 -0.815050 1.689841 0.196981 0.197450 0.161687 0.191503 0.191077 0.201138 0.190366 0.172305 0.171843 0.175400 0.171533 0.172910 0.174314 0.162053 0.164350 0.162197 0.175324 0.206407 0.191828 0.159746 0.165722 0.179162 0.186782 0.183939 -0.00000 -1.72314487e+00 3.70199774e+00 6.54116142e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3798 9.4095 1.6626 10.5112 -163.9016 -178.4817 -153.0687 -1.4584 -0.6538 2.7450 1.2491 -13.3310 12.0820 -1.4584 -0.6538 2.7450 -177.4578 95.6507 11.8968 -8.3588 45.6935 -2.5520 4.3852 22.8157 7.1184 -49.4455 -8743.4208 -3287.7449 -1184.4694 -183.3475 -177.0670 -38.2147 -43.1279 32.2273 -31.7782 -2051.9588 -1592.8052 -755.5208 63.0687 56.8137 31.3640 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1513.7752559 6.929E-9 5.121E-6 0.9864708,-9.0989144,8.1124436,0.2734383,-0.2346953,-4.5333915 C01 [X(C19H24Cl1N3O2)] 1.9434495 3.6422875 -0.2421353 0.000003519 0.000008097 -0.000005717 0.000002092 -0.000001527 0.000000318 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;4;5;6;2;3;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.2505,-.8158,-.385;3.1904,1.3052,1.0082;2.5287,-2.4161,-1.4264;2.5087,-.422,-.3165;.6832,-1.9324,-.1499;-.8341,-3.0767,.9948;2.008,.5483,.7372;3.8445,.024,-.8444;3.9209,1.4224,-.2147;.908,1.4339,.1404;1.6125,-.1162,2.0495;4.9603,-.8707,-.2907;3.8769,.114,-2.3695;.4011,2.5417,1.0661;1.9903,-1.5989,-.6825;-.8298,3.2575,.4696;-1.9822,2.3048,.2428;-.5546,-1.5136,-.6147;.4538,-2.8854,.8032;-2.3336,1.8816,-1.0428;-2.6711,1.7552,1.3313;-1.4713,-2.2237,.1078;-3.3365,.934,-1.2484;-3.6746,.8065,1.1505;-3.991,.4053,-.1435;4.9423,1.7122,.0264;3.4723,2.1806,-.8642;.0769,.7811,-.1156;1.2648,1.8676,-.7977;1.6821,.6308,2.8412;2.2939,-.9351,2.282;.5886,-.4856,2.0236;4.9652,-.8429,.8014;5.9244,-.505,-.6525;4.8374,-1.9029,-.6174;3.0053,.6557,-2.7439;4.7756,.6619,-2.6659;3.9094,-.8714,-2.8321;.1205,2.124,2.0369;1.1919,3.2747,1.2485;-.555,3.7311,-.4776;-1.1382,4.0538,1.1539;-.6541,-.7904,-1.4053;1.2616,-3.3784,1.3204;-1.8077,2.2847,-1.9015;-2.4139,2.0628,2.3393;-2.5456,-2.1767,.0371;-3.5918,.6079,-2.2488;-4.1957,.3838,2.0004; Gaussian 16 GINC-DEPAZ08 PAULAPLA Optimization oxpoconazole CONF59 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:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;4;5;6;2;3;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.2505,-.8158,-.385;3.1904,1.3052,1.0082;2.5287,-2.4161,-1.4264;2.5087,-.422,-.3165;.6832,-1.9324,-.1499;-.8341,-3.0767,.9948;2.008,.5483,.7372;3.8445,.024,-.8444;3.9209,1.4224,-.2147;.908,1.4339,.1404;1.6125,-.1162,2.0495;4.9603,-.8707,-.2907;3.8769,.114,-2.3695;.4011,2.5417,1.0661;1.9903,-1.5989,-.6825;-.8298,3.2575,.4696;-1.9822,2.3048,.2428;-.5546,-1.5136,-.6147;.4538,-2.8854,.8032;-2.3336,1.8816,-1.0428;-2.6711,1.7552,1.3313;-1.4713,-2.2237,.1078;-3.3365,.934,-1.2484;-3.6746,.8065,1.1505;-3.991,.4053,-.1435;4.9423,1.7122,.0264;3.4723,2.1806,-.8642;.0769,.7811,-.1157;1.2648,1.8676,-.7977;1.6821,.6308,2.8412;2.2939,-.9351,2.282;.5886,-.4856,2.0236;4.9652,-.8429,.8014;5.9244,-.505,-.6525;4.8374,-1.9029,-.6174;3.0053,.6557,-2.7439;4.7756,.6619,-2.6659;3.9094,-.8714,-2.8321;.1205,2.124,2.0369;1.1919,3.2747,1.2485;-.555,3.7311,-.4776;-1.1382,4.0538,1.1539;-.6541,-.7904,-1.4053;1.2616,-3.3784,1.3204;-1.8077,2.2847,-1.9015;-2.4139,2.0628,2.3393;-2.5456,-2.1767,.0371;-3.5918,.6079,-2.2488;-4.1957,.3838,2.0004; Optimization oxpoconazole CONF59 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/CONF59/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 1.7708 1.4299 1.4293 1.2293 1.5173 1.504 1.3371 1.4503 1.387 1.3671 1.3161 1.3857 1.5331 1.5232 1.5356 1.5336 1.5281 1.0887 1.0945 1.53 1.0875 1.0934 1.0907 1.0904 1.0888 1.0925 1.0928 1.0897 1.0924 1.0935 1.0891 1.5438 1.0935 1.0936 1.5123 1.094 1.0943 1.3983 1.4006 1.3662 1.0761 1.0785 1.3951 1.0846 1.3927 1.0849 1.0777 1.3888 1.0827 1.3912 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 24 107.691 110.3149 128.6826 120.6168 127.7203 124.5808 107.1163 105.4981 101.3785 111.1782 106.3988 109.6246 113.8934 113.6437 99.8079 110.2732 112.7438 110.3015 110.7691 112.2872 104.5205 108.171 110.7988 112.3264 111.5313 109.368 114.8664 107.0487 109.209 108.8991 109.8785 106.5855 108.0594 110.429 111.8166 108.6522 108.0348 109.7522 110.449 109.0972 111.2424 108.5722 108.9226 108.4958 110.7526 108.5071 111.7935 108.3251 109.0825 108.2848 111.4785 110.2228 110.281 108.3918 109.2812 107.0637 125.522 117.6531 116.8247 111.9241 109.5665 108.6947 109.5279 109.7192 107.2936 121.3322 120.3652 118.1751 105.3437 122.1194 132.5181 111.5375 121.8228 126.6298 121.4463 119.5789 118.9682 121.3921 119.6187 118.9854 110.4865 121.8152 127.6965 118.6962 120.6792 120.6205 118.7533 120.7187 120.5271 119.2881 119.176 121.5346 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 34.4376 -82.0095 153.7718 -42.7544 -162.6237 77.5056 -13.6465 103.934 -127.4829 159.1472 -83.2722 45.3109 -10.0806 105.9732 -127.6403 176.453 -67.4932 58.8932 -170.5522 9.3115 1.5912 -178.5452 -98.6031 81.5221 71.4948 -108.3799 172.6458 -5.9581 1.1652 -177.4387 -173.2345 7.8395 -1.4171 179.6569 1.0354 179.8982 -0.2621 179.2888 -63.6214 175.3452 60.3201 -174.8921 64.0745 -50.9505 56.3873 -64.6461 -179.6711 45.3991 -73.3139 164.1685 156.2112 37.4982 -85.0195 -77.2803 164.0067 41.4891 30.5733 147.6133 -89.1958 -85.4591 31.5809 154.7718 149.5971 -93.3628 29.8281 -58.4109 -177.6736 62.6718 50.8744 -68.3883 171.9571 174.947 55.6843 -63.9703 47.8888 166.6654 -73.9836 -62.9983 55.7783 175.1292 173.1893 -68.0341 51.3169 -172.135 -51.7185 66.2839 -52.1198 68.2967 -173.7009 64.2789 -175.3046 -57.3021 60.0418 -61.6575 -178.6148 -61.4444 176.8563 59.899 -177.7988 60.5019 -56.4554 -106.2016 69.6174 15.5199 -168.6612 133.0479 -51.1331 175.6022 -3.4577 -0.3055 -179.3655 -175.5561 3.7229 0.3928 179.6718 -0.5745 179.9078 177.8212 -1.6965 -0.1128 -179.3832 178.9528 -0.3177 -0.0589 179.5846 -179.3424 0.3011 -179.1265 0.4644 0.1443 179.7353 179.211 -0.3804 -0.4333 179.9754 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00119 0.00177 0.00240 0.00278 0.00324 0.00338 0.00393 0.00490 0.00682 0.00953 0.01205 0.01280 0.01481 0.01712 0.01730 0.01762 0.01927 0.02068 0.02159 0.02232 0.02599 0.02650 0.02821 0.02863 0.02912 0.03704 0.03800 0.03918 0.03986 0.04162 0.04314 0.04356 0.04428 0.04479 0.04531 0.04606 0.04619 0.04636 0.04692 0.04976 0.05270 0.05600 0.06142 0.06196 0.06490 0.06643 0.06825 0.07588 0.07804 0.07847 0.09168 0.09386 0.09842 0.10008 0.10550 0.10638 0.11160 0.11425 0.11817 0.11919 0.12053 0.12086 0.12354 0.12397 0.12447 0.12562 0.12951 0.13356 0.14239 0.14735 0.14757 0.14886 0.14969 0.15166 0.15543 0.17928 0.17972 0.18514 0.18857 0.19207 0.19590 0.19970 0.20304 0.20645 0.22081 0.22762 0.23356 0.23852 0.24330 0.24667 0.24783 0.26054 0.26920 0.27210 0.27590 0.28224 0.29237 0.29382 0.30222 0.30798 0.31982 0.32484 0.32825 0.32936 0.33183 0.33400 0.33437 0.33559 0.33596 0.33777 0.33801 0.33833 0.34134 0.34183 0.34588 0.34666 0.34693 0.34785 0.34922 0.35038 0.35351 0.35416 0.35668 0.36001 0.36145 0.37187 0.37345 0.37723 0.40269 0.41092 0.41701 0.42937 0.45992 0.46094 0.46257 0.50194 0.50776 0.56003 0.58111 0.75109 1.03919 Angle between quadratic step and forces= 76.22 degrees. 1 2 0.00036209 0.00000006 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 3.34625 2.70207 2.70094 2.32295 2.86737 2.84208 2.52674 2.74065 2.62102 2.58351 2.48706 2.61867 2.89719 2.87851 2.90187 2.89816 2.88765 2.05734 2.06827 2.89120 2.05505 2.06623 2.06107 2.06052 2.05751 2.06447 2.06506 2.05919 2.06431 2.06647 2.05805 2.91743 2.06639 2.06661 2.85787 2.06741 2.06791 2.64240 2.64667 2.58179 2.03362 2.03807 2.63631 2.04961 2.63173 2.05017 2.03662 2.62444 2.04606 2.62904 2.04617 1.87956 1.92536 2.24593 2.10516 2.22914 2.17435 1.86953 1.84129 1.76939 1.94042 1.85701 1.91331 1.98782 1.98346 1.74198 1.92463 1.96775 1.92512 1.93329 1.95978 1.82423 1.88794 1.93380 1.96046 1.94659 1.90883 2.00480 1.86835 1.90606 1.90065 1.91774 1.86027 1.88599 1.92735 1.95157 1.89634 1.88556 1.91554 1.92770 1.90411 1.94155 1.89494 1.90106 1.89361 1.93300 1.89381 1.95117 1.89063 1.90385 1.88993 1.94567 1.92375 1.92477 1.89179 1.90732 1.86861 2.19077 2.05343 2.03898 1.95344 1.91230 1.89708 1.91162 1.91496 1.87263 2.11765 2.10077 2.06254 1.83859 2.13138 2.31288 1.94670 2.12621 2.21011 2.11964 2.08705 2.07639 2.11869 2.08774 2.07669 1.92835 2.12608 2.22872 2.07164 2.10625 2.10523 2.07264 2.10694 2.10359 2.08197 2.08001 2.12118 0.60105 -1.43134 2.68382 -0.74621 -2.83832 1.35273 -0.23818 1.81399 -2.22500 2.77764 -1.45337 0.79082 -0.17594 1.84958 -2.22774 3.07969 -1.17798 1.02788 -2.97670 0.16252 0.02777 -3.11620 -1.72095 1.42283 1.24782 -1.89159 3.01324 -0.10399 0.02034 -3.09689 -3.02351 0.13683 -0.02473 3.13560 0.01807 3.13982 -0.00457 3.12918 -1.11040 3.06035 1.05278 -3.05244 1.11831 -0.88925 0.98414 -1.12829 -3.13585 0.79236 -1.27957 2.86528 2.72640 0.65447 -1.48387 -1.34880 2.86246 0.72412 0.53360 2.57634 -1.55676 -1.49154 0.55119 2.70128 2.61096 -1.62949 0.52060 -1.01946 -3.10099 1.09383 0.88793 -1.19360 3.00122 3.05340 0.97187 -1.11649 0.83582 2.90886 -1.29126 -1.09953 0.97352 3.05658 3.02272 -1.18742 0.89565 -3.00432 -0.90266 1.15687 -0.90966 1.19200 -3.03165 1.12188 -3.05964 -1.00011 1.04793 -1.07613 -3.11742 -1.07241 3.08672 1.04543 -3.10317 1.05596 -0.98533 -1.85357 1.21505 0.27087 -2.94369 2.32212 -0.89244 3.06484 -0.06035 -0.00533 -3.13052 -3.06403 0.06498 0.00686 3.13586 -0.01003 3.13998 3.10357 -0.02961 -0.00197 -3.13083 3.12332 -0.00554 -0.00103 3.13434 -3.13012 0.00526 -3.12635 0.00811 0.00252 3.13697 3.12782 -0.00664 -0.00756 3.14116 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 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 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 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0.00004 0.00005 0.00005 0.00003 0.00006 0.00006 0.00004 -0.00013 -0.00013 -0.00010 -0.00012 -0.00012 -0.00010 -0.00012 -0.00012 -0.00010 0.00022 0.00022 0.00023 0.00022 0.00023 0.00024 0.00025 0.00025 0.00026 0.00000 -0.00002 -0.00001 -0.00004 -0.00005 -0.00005 -0.00004 -0.00006 -0.00006 -0.00029 -0.00029 -0.00029 -0.00027 -0.00027 -0.00027 -0.00026 -0.00026 -0.00026 -0.00018 -0.00015 -0.00013 -0.00021 -0.00019 -0.00017 -0.00012 -0.00010 -0.00008 -0.00001 -0.00004 -0.00004 -0.00005 -0.00009 -0.00009 -0.00003 -0.00006 -0.00006 0.00024 0.00024 0.00027 0.00027 0.00033 0.00033 -0.00001 -0.00004 -0.00001 -0.00003 0.00002 0.00003 0.00002 0.00002 -0.00010 -0.00004 -0.00001 0.00005 -0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00002 -0.00000 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00000 -0.00002 -0.00002 3.34621 2.70207 2.70092 2.32295 2.86739 2.84207 2.52677 2.74065 2.62100 2.58352 2.48708 2.61866 2.89723 2.87853 2.90187 2.89818 2.88765 2.05734 2.06828 2.89117 2.05506 2.06623 2.06107 2.06052 2.05751 2.06446 2.06506 2.05920 2.06431 2.06647 2.05805 2.91747 2.06639 2.06661 2.85784 2.06740 2.06791 2.64241 2.64667 2.58180 2.03362 2.03807 2.63629 2.04961 2.63174 2.05017 2.03662 2.62446 2.04606 2.62904 2.04618 1.87957 1.92537 2.24592 2.10514 2.22902 2.17445 1.86954 1.84129 1.76940 1.94041 1.85702 1.91332 1.98779 1.98345 1.74194 1.92464 1.96779 1.92513 1.93329 1.95976 1.82421 1.88795 1.93381 1.96047 1.94655 1.90886 2.00473 1.86834 1.90603 1.90069 1.91778 1.86031 1.88599 1.92733 1.95153 1.89635 1.88560 1.91555 1.92770 1.90410 1.94151 1.89496 1.90106 1.89362 1.93301 1.89378 1.95115 1.89063 1.90385 1.88995 1.94572 1.92377 1.92475 1.89177 1.90726 1.86863 2.19078 2.05345 2.03896 1.95344 1.91231 1.89700 1.91165 1.91498 1.87266 2.11763 2.10079 2.06254 1.83859 2.13136 2.31291 1.94668 2.12619 2.21014 2.11964 2.08704 2.07639 2.11869 2.08773 2.07670 1.92835 2.12606 2.22874 2.07165 2.10625 2.10521 2.07265 2.10694 2.10359 2.08197 2.08003 2.12116 0.60091 -1.43149 2.68367 -0.74626 -2.83837 1.35262 -0.23789 1.81427 -2.22472 2.77767 -1.45335 0.79084 -0.17624 1.84927 -2.22805 3.07961 -1.17806 1.02781 -2.97644 0.16282 0.02774 -3.11618 -1.72084 1.42290 1.24782 -1.89164 3.01326 -0.10404 0.02045 -3.09685 -3.02350 0.13689 -0.02482 3.13556 0.01810 3.13980 -0.00453 3.12917 -1.11034 3.06041 1.05282 -3.05240 1.11836 -0.88923 0.98421 -1.12822 -3.13581 0.79224 -1.27970 2.86518 2.72628 0.65434 -1.48397 -1.34891 2.86233 0.72403 0.53382 2.57656 -1.55653 -1.49132 0.55142 2.70152 2.61121 -1.62924 0.52086 -1.01946 -3.10101 1.09382 0.88789 -1.19366 3.00117 3.05336 0.97181 -1.11655 0.83553 2.90857 -1.29155 -1.09980 0.97325 3.05631 3.02246 -1.18768 0.89539 -3.00450 -0.90281 1.15674 -0.90988 1.19181 -3.03182 1.12176 -3.05974 -1.00019 1.04792 -1.07617 -3.11746 -1.07246 3.08664 1.04535 -3.10320 1.05590 -0.98539 -1.85333 1.21529 0.27114 -2.94343 2.32246 -0.89211 3.06482 -0.06039 -0.00534 -3.13055 -3.06401 0.06500 0.00687 3.13589 -0.01013 3.13995 3.10355 -0.02956 -0.00197 -3.13084 3.12334 -0.00553 -0.00104 3.13435 -3.13013 0.00526 -3.12633 0.00811 0.00254 3.13699 3.12782 -0.00664 -0.00758 3.14115 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000002 0.001717 0.000362 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.270164e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 18 18 19 20 20 21 21 22 23 23 24 24 25 7 9 15 7 8 15 15 18 19 19 22 10 11 9 12 13 26 27 14 28 29 30 31 32 33 34 35 36 37 38 16 39 40 17 41 42 20 21 22 43 44 23 45 24 46 47 25 48 25 49 1.7708 1.4299 1.4293 1.2293 1.5173 1.504 1.3371 1.4503 1.387 1.3671 1.3161 1.3857 1.5331 1.5232 1.5356 1.5336 1.5281 1.0887 1.0945 1.53 1.0875 1.0934 1.0907 1.0904 1.0888 1.0925 1.0928 1.0897 1.0924 1.0935 1.0891 1.5438 1.0935 1.0936 1.5123 1.094 1.0943 1.3983 1.4006 1.3662 1.0761 1.0785 1.3951 1.0846 1.3927 1.0849 1.0777 1.3888 1.0827 1.3912 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 24 107.691 110.3149 128.6826 120.6168 127.7203 124.5808 107.1163 105.4981 101.3785 111.1782 106.3988 109.6246 113.8934 113.6437 99.8079 110.2732 112.7438 110.3015 110.7691 112.2872 104.5205 108.171 110.7988 112.3264 111.5313 109.368 114.8664 107.0487 109.209 108.8991 109.8785 106.5855 108.0594 110.429 111.8166 108.6522 108.0348 109.7522 110.449 109.0972 111.2424 108.5722 108.9226 108.4958 110.7526 108.5071 111.7935 108.3251 109.0825 108.2848 111.4785 110.2228 110.281 108.3918 109.2812 107.0637 125.522 117.6531 116.8247 111.9241 109.5665 108.6947 109.5279 109.7192 107.2936 121.3322 120.3652 118.1751 105.3437 122.1194 132.5181 111.5375 121.8228 126.6298 121.4463 119.5789 118.9682 121.3921 119.6187 118.9854 110.4865 121.8152 127.6965 118.6962 120.6792 120.6205 118.7533 120.7187 120.5271 119.2881 119.176 121.5346 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 34.4376 -82.0095 153.7718 -42.7544 -162.6237 77.5056 -13.6465 103.934 -127.4829 159.1472 -83.2722 45.3109 -10.0806 105.9732 -127.6403 176.453 -67.4932 58.8932 -170.5522 9.3115 1.5912 -178.5452 -98.6031 81.5221 71.4948 -108.3799 172.6458 -5.9581 1.1652 -177.4387 -173.2345 7.8395 -1.4171 179.6569 1.0354 179.8982 -0.2621 179.2888 -63.6214 175.3452 60.3201 -174.8921 64.0745 -50.9505 56.3873 -64.6461 -179.6711 45.3991 -73.3139 164.1685 156.2112 37.4982 -85.0195 -77.2803 164.0067 41.4891 30.5733 147.6133 -89.1958 -85.4591 31.5809 154.7718 149.5971 -93.3628 29.8281 -58.4109 -177.6736 62.6718 50.8744 -68.3883 171.9571 174.947 55.6843 -63.9703 47.8888 166.6654 -73.9836 -62.9983 55.7783 175.1292 173.1893 -68.0341 51.3169 -172.135 -51.7185 66.2839 -52.1198 68.2967 -173.7009 64.2789 -175.3046 -57.3021 60.0418 -61.6575 -178.6148 -61.4444 176.8563 59.899 -177.7988 60.5019 -56.4554 -106.2016 69.6174 15.5199 -168.6612 133.0479 -51.1331 175.6022 -3.4577 -0.3055 -179.3655 -175.5561 3.7229 0.3928 179.6718 -0.5745 179.9078 177.8212 -1.6965 -0.1128 -179.3832 178.9528 -0.3177 -0.0589 179.5846 -179.3424 0.3011 -179.1265 0.4644 0.1443 179.7353 179.211 -0.3804 -0.4333 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 727 A 702 A 702 1109 727 96 96 2487.2298793241 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 -0.0668226000 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 8.814131 0.000000 8.010075 4.495976 0.000000 7.769479 2.281001 2.282289 0.000000 6.042465 4.255493 2.295482 2.375146 0.000000 5.149761 5.949693 4.196097 4.465615 2.218611 0.000000 7.470337 1.429873 3.706731 1.517348 2.948814 4.613555 0.000000 9.145212 2.345527 2.832728 1.503965 3.781969 5.906501 2.479680 0.000000 9.442132 1.429275 4.259282 2.325256 4.662813 6.657046 2.308558 1.535604 0.000000 6.577601 2.445190 4.461454 2.493076 3.386293 4.910332 1.533129 3.403017 3.033774 0.000000 7.315542 2.365294 4.267483 2.548514 2.999913 3.982883 1.523242 3.657366 3.580913 2.558105 0.000000 10.211396 3.090960 3.096975 2.492467 4.409139 6.332068 3.433055 1.533643 2.518803 4.681659 4.153770 0.000000 9.386793 3.646797 3.018045 2.524664 4.394746 6.610067 3.651380 1.528078 2.521363 4.105611 4.970741 2.542566 0.000000 6.731896 3.051636 5.942947 3.890588 4.644900 5.753019 2.581462 4.673889 3.909228 1.529959 3.082030 5.854139 5.456879 0.000000 7.289100 3.568321 1.229255 1.337096 1.450289 3.602062 2.574149 2.469424 3.615926 3.323669 3.131361 3.083003 3.055994 4.767324 0.000000 6.071598 4.501566 6.860365 5.030158 5.441340 6.355996 3.932560 5.833631 5.138615 2.540457 4.454573 7.151602 6.332071 1.543838 5.732831 0.000000 4.562204 5.323647 6.739531 5.283588 5.021193 5.553776 4.387674 6.350915 5.986217 3.020318 4.695478 7.652873 6.778817 2.532598 5.645866 1.512320 0.000000 4.753025 4.960366 3.313597 3.265639 1.386982 2.260983 3.556144 4.665729 5.367603 3.376070 3.707779 5.561723 5.036511 4.492644 2.547232 4.900554 4.165782 0.000000 6.183349 5.009201 3.081617 3.397708 1.367134 1.316098 3.769578 4.761893 5.622657 4.393389 3.250279 5.056123 5.547919 5.433626 2.494609 6.284410 5.760700 2.215607 0.000000 4.027065 5.920605 6.500722 5.411260 4.944217 5.566479 4.878074 6.454332 6.325778 3.479727 5.396805 7.832074 6.591991 3.515873 5.562360 2.538030 1.398296 3.856926 5.822476 0.000000 4.025932 5.887702 7.214060 5.855425 5.200351 5.180253 4.868699 7.084059 6.779104 3.785745 4.729445 8.231945 7.698427 3.182406 6.085578 2.527865 1.400558 4.353356 5.619474 2.401286 0.000000 4.063001 5.915712 4.288384 4.389340 2.189318 1.385738 4.492830 5.849452 6.517245 4.363578 4.209718 6.584432 6.340709 5.208941 3.605185 5.530519 4.559273 1.366223 2.151054 4.349915 4.332242 0.000000 2.733210 6.915998 6.756861 6.072344 5.057776 5.232546 5.714471 7.249672 7.346948 4.493879 6.039200 8.544644 7.345896 4.680924 5.925411 3.825408 2.436566 3.759157 5.758684 1.395074 2.787766 3.910196 0.000000 2.733680 6.884582 7.450263 6.472585 5.308780 4.813725 5.703471 7.818464 7.741776 4.734385 5.441780 8.913555 8.360308 4.430481 6.421604 3.816261 2.435783 4.270067 5.549229 2.786567 1.392654 3.889009 2.425968 0.000000 1.770758 7.328686 7.218927 6.554443 5.226238 4.835925 6.065028 7.876030 7.977397 5.013937 6.039939 9.043020 8.181935 5.031683 6.331167 4.301655 2.791532 3.964013 5.610783 2.394910 2.395625 3.650246 1.388794 1.391227 0.000000 10.509665 2.049050 4.997936 3.254969 5.608352 7.565636 3.235722 2.193974 1.088697 4.045458 4.303901 2.602285 3.070785 4.731950 4.492253 5.991820 6.953184 6.405704 6.472051 7.355968 7.724587 7.525418 8.412458 8.736972 9.030020 0.000000 9.235529 2.086062 4.726109 2.828751 5.020509 7.045606 2.715313 2.188522 1.094483 2.853458 4.150166 3.442801 2.588485 3.645349 4.063715 4.631106 5.567090 5.470408 6.128216 5.816307 6.537827 6.691900 6.932641 7.551507 7.705349 1.781426 0.000000 5.568083 3.351408 4.236905 2.720539 2.780579 4.116517 2.123851 3.911379 3.898439 1.087488 2.802008 5.158152 4.468184 2.145048 3.105919 2.701384 2.586522 2.431775 3.798535 2.807353 3.254874 3.387565 3.599692 3.959478 4.085338 4.955742 3.748032 0.000000 7.058333 2.699240 4.510366 2.649781 3.898485 5.662651 2.156175 3.171117 2.755590 1.093404 3.487625 4.627329 3.516923 2.161930 3.543538 2.815177 3.437542 3.844056 5.080511 3.606719 4.476263 5.004543 4.716646 5.414717 5.494557 3.771938 2.230576 1.748425 0.000000 7.782081 2.467737 5.311606 3.429696 4.063743 4.846273 2.130701 4.316001 3.870067 2.921984 1.090673 4.776004 5.677625 2.905685 4.181303 4.339736 4.793787 4.641623 4.245666 5.724933 4.742805 5.056011 6.480907 5.619839 6.414252 4.440882 4.397324 3.367763 3.865924 0.000000 8.002800 2.728629 4.000138 2.657411 3.082659 4.003500 2.160711 3.619228 3.799849 3.481286 1.090383 3.705803 5.024249 4.141140 3.053093 5.533588 5.739368 4.103631 3.062091 6.356245 5.726522 4.534760 6.903514 6.319502 6.868753 4.371503 4.582009 3.689051 4.289445 1.771779 0.000000 6.324993 3.317734 4.403830 3.027701 2.612714 3.130000 2.176796 4.368739 4.444635 2.707923 1.088790 4.961471 5.520105 3.180574 3.244613 4.293897 4.191235 3.053652 2.695683 4.852387 4.015742 3.306764 5.303542 4.539442 5.144213 5.270056 4.874767 2.538230 3.735606 1.763612 1.782366 0.000000 10.284423 2.794110 3.657190 2.731567 4.519660 6.217728 3.268721 2.171696 2.693461 4.699114 3.650581 1.092468 3.486349 5.688274 3.409373 7.106768 7.647665 5.737936 4.952244 8.006037 8.083627 6.619375 8.733709 8.802775 9.092047 2.670120 3.760892 5.232019 4.857726 4.136658 3.055630 4.558107 0.000000 11.182466 3.675529 3.972760 3.433239 5.455315 7.416615 4.287055 2.154733 2.814361 5.436212 5.103435 1.092784 2.742920 6.537776 4.083525 7.812513 8.438672 6.557206 6.141121 8.604817 9.106467 7.630771 9.390991 9.854553 9.970168 2.518179 3.642765 6.011310 5.230934 5.611935 4.688017 5.969351 1.774297 0.000000 10.149004 3.955668 2.499651 2.776084 4.180527 6.011979 3.981043 2.179552 3.472774 5.210472 4.550296 1.089679 2.839059 6.501474 2.864059 7.741401 8.059280 5.406071 4.711646 8.119541 8.576575 6.358332 8.675206 9.106095 9.137511 3.673469 4.312669 5.487999 5.197433 5.323366 3.976565 5.199660 1.775664 1.771184 0.000000 8.711340 3.812398 3.376239 2.701869 4.338082 6.530691 3.622672 2.170548 2.797008 3.650114 5.050993 3.488539 1.092388 4.985390 3.219100 5.639479 6.042722 4.681026 5.624112 5.735834 7.073713 6.038427 6.521662 7.733668 7.468137 3.541581 2.465053 3.936837 2.878469 5.739712 5.319437 5.465500 4.319276 3.773918 3.798030 0.000000 10.387936 4.052833 4.007427 3.439953 5.459701 7.671215 4.387839 2.142813 2.705034 4.840405 5.731126 2.832697 1.093529 6.049541 4.099153 6.927415 7.538391 6.111592 6.579939 7.393416 8.522127 7.419153 8.239532 9.273173 9.125927 2.894676 2.692733 5.347504 4.155672 6.316528 5.761168 6.390535 3.784473 2.595174 3.283023 1.772083 0.000000 9.481287 4.472409 2.503668 2.914089 4.327574 6.481466 4.286043 2.181009 3.480344 4.812334 5.447585 2.750084 1.089072 6.257192 2.971980 7.099934 7.365711 5.025554 5.404813 7.053736 8.218010 6.278764 7.633501 8.728862 8.442455 3.989099 3.657609 4.979716 4.316813 6.277220 5.363567 5.895261 3.783872 2.990863 2.613407 1.776872 1.768946 0.000000 6.584498 3.339645 6.197354 4.210044 4.642552 5.389381 2.781218 5.155603 4.472718 2.166355 2.691639 6.148970 6.129206 1.093486 4.975133 2.155092 2.770008 4.551895 5.169841 3.945362 2.902987 5.015819 4.915318 4.113910 4.961128 5.240379 4.433322 2.537527 3.067635 2.305403 3.760596 2.651280 5.813838 6.915955 6.746206 5.773558 6.776730 6.858243 0.000000 7.804135 2.816134 6.428637 4.224757 5.415496 6.671553 2.891503 4.688626 3.608207 2.167178 3.509496 5.809790 5.503526 1.093602 5.302652 2.166657 3.468013 5.426773 6.220051 4.429399 4.151992 6.215003 5.676253 5.457493 6.085533 4.242678 3.295574 3.053234 2.484368 3.125165 4.472669 3.886394 5.602877 6.347934 6.601422 5.107481 5.915369 6.420729 1.758829 0.000000 6.536821 4.703244 6.942417 5.163326 5.806478 6.970790 4.263191 5.764726 5.043079 2.792690 5.087805 7.185336 6.025271 2.170626 5.910079 1.094025 2.142452 5.246488 6.814310 2.627386 3.413838 6.053260 4.019289 4.575550 4.793612 5.877930 4.332736 3.038542 2.624190 5.062580 6.124096 5.034241 7.282143 7.743212 7.799948 5.222006 6.528666 6.830589 3.059655 2.497855 0.000000 6.556760 5.129667 7.871739 5.957772 6.391546 7.138773 4.728787 6.712680 5.864502 3.475344 5.075195 7.970540 7.286147 2.159608 6.716646 1.094291 2.145077 5.870681 7.128058 3.312473 2.768552 6.372802 4.509600 4.120406 4.809665 6.612687 5.370206 3.714711 3.789821 4.745256 6.159649 4.933965 7.832903 8.598082 8.621404 6.626355 7.814687 8.100884 2.467401 2.458793 1.762422 0.000000 4.708343 4.999733 3.574038 3.365208 2.160784 3.319734 3.670055 4.606000 5.219715 3.126870 4.186690 5.724572 4.719899 4.280615 2.858173 4.464477 3.749674 1.076146 3.239440 3.176725 4.247011 2.238731 3.192669 4.266806 3.762562 6.295450 5.113378 2.160341 3.334131 5.050776 4.723171 3.659923 6.037347 6.627650 5.658244 4.156194 5.760227 4.782016 4.576346 5.193766 4.616687 5.499989 0.000000 7.202963 5.074886 3.174354 3.602119 2.141767 2.142206 4.039341 4.788978 5.698868 4.967518 3.361102 4.750297 5.714201 5.987697 2.776584 7.009542 6.631919 3.243562 1.078502 6.795451 6.466856 3.204997 6.807187 6.473658 6.636967 6.413774 6.368844 4.557091 5.657543 4.308579 2.821386 3.052239 4.518336 5.821647 4.326554 5.986065 6.675569 5.526204 5.665042 6.653857 7.554962 7.811833 4.218724 0.000000 4.875001 5.865825 6.413146 5.335759 5.201682 6.171070 4.953600 6.178677 6.033807 3.502706 5.750965 7.639226 6.102960 3.708313 5.567211 2.743131 2.151480 4.201651 6.257778 1.084608 3.387752 4.947438 2.142027 3.871084 3.374880 7.043293 5.381993 3.000380 3.291322 6.116137 6.685271 5.368777 7.934802 8.314394 7.958872 5.150581 6.823379 6.596422 4.388083 4.461001 2.385130 3.593518 3.321643 7.202293 0.000000 4.873820 5.809860 7.659681 6.120435 5.634697 5.542393 4.941071 7.311653 6.860264 4.033104 4.587372 8.360701 8.095980 3.126480 6.475857 2.726299 2.154180 4.997433 5.921788 3.387939 1.084902 4.923690 3.872614 2.140284 3.376220 7.719223 6.702544 3.724765 4.838604 4.367965 5.581574 3.950801 8.078366 9.223479 8.777874 7.562174 8.871513 8.679688 2.553121 3.957338 3.764805 2.645102 5.025923 6.644870 4.289707 0.000000 3.057219 6.780057 5.286582 5.361927 3.243500 2.157876 5.352686 6.815699 7.404986 4.997522 5.058220 7.625782 7.231036 5.657275 4.628870 5.715040 4.521441 2.197451 3.175777 4.204920 4.141248 1.077735 3.457497 3.378402 2.964529 8.437580 7.484232 3.955924 5.618989 5.798110 5.477405 4.077932 7.666566 8.660982 7.417084 6.824157 8.304509 7.183549 5.440927 6.719673 6.255329 6.484338 2.753271 4.193541 4.920093 4.826034 0.000000 2.872630 7.555956 6.876084 6.481494 5.397592 5.630430 6.346418 7.590173 7.825709 5.161291 6.788543 8.897075 7.485922 5.538110 6.203416 4.694509 3.417321 4.049102 6.154959 2.158684 3.870471 4.250669 1.082726 3.406119 2.152405 8.900913 7.368269 4.247268 5.222893 7.329469 7.586157 6.076550 9.199475 9.713110 8.945196 6.615752 8.377943 7.667826 5.869144 6.498173 4.702489 5.428832 3.360976 7.223886 2.472885 4.955295 3.751489 0.000000 2.870771 7.509193 8.049789 7.139027 5.813074 4.928106 6.333130 8.536167 8.477294 5.532631 5.829870 9.521275 9.183381 5.163307 7.028169 4.683012 3.417428 4.867880 5.808443 3.869346 2.156968 4.219412 3.405169 1.082789 2.153668 9.442656 8.380456 4.784366 6.312511 5.942690 6.628210 4.862681 9.320110 10.499730 9.678775 8.627589 10.116080 9.519441 4.653943 6.160243 5.531640 4.851095 5.051728 6.663197 4.953836 2.471568 3.623925 4.297688 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:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;4;5;6;2;3;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.2604,-1.2448,.496;-2.9457,1.6208,-.9659;-2.6478,-2.4305,.9608;-2.4445,-.3115,.1377;-.7103,-1.908,-.1538;.7919,-2.9901,-1.3764;-1.8289,.7546,-.7493;-3.7762,.1506,.662;-3.7318,1.6228,.2278;-.7094,1.4742,.0119;-1.406,.2467,-2.1217;-4.9144,-.5826,-.0585;-3.8844,.037,2.182;-.0858,2.6586,-.7292;-2.0207,-1.5598,.3611;1.1537,3.2013,.0141;2.2308,2.1496,.1588;.5246,-1.6418,.4188;-.4901,-2.7379,-1.2177;2.486,1.5345,1.3883;2.9414,1.705,-.9633;1.4325,-2.31,-.3531;3.4156,.5009,1.5059;3.8727,.6737,-.8703;4.094,.0816,.369;-4.7188,2.012,-.0163;-3.2722,2.2541,.9947;.0647,.7371,.2124;-1.088,1.8015,.984;-1.3865,1.0963,-2.8053;-2.1236,-.4846,-2.4946;-.4099,-.1924,-2.1013;-4.8593,-.4081,-1.1355;-5.8719,-.2032,.307;-4.8736,-1.6553,.1283;-3.002,.4621,2.6657;-4.7618,.6008,2.5107;-4.0028,-.997,2.5028;.2198,2.3568,-1.7348;-.8185,3.4622,-.8441;.8587,3.5612,1.0043;1.5472,4.0591,-.5398;.6266,-1.0399,1.3049;-1.2982,-3.1002,-1.8332;1.9412,1.8539,2.27;2.758,2.1622,-1.9299;2.5025,-2.347,-.229;3.5963,.0266,2.4623;4.4111,.3341,-1.7462; 0.3511283 0.1388819 0.1160233 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= 1.08D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 6.56D-07 NBFU= 701 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 724 723 723 724 724 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.77525588781 -1513.77525588777 0.000000000037 -1513.77525589 2 1.508098544434e+03 -8.518432936115e+03 3.009385236908e+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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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. 15156 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= 810000000 NMat= 147 IRICut= 367 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 5.81D-14 1.00D-09 XBig12= 2.22D+02 5.07D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 5.81D-14 1.00D-09 XBig12= 3.32D+01 1.11D+00. 147 vectors produced by pass 2 Test12= 5.81D-14 1.00D-09 XBig12= 2.74D-01 3.65D-02. 147 vectors produced by pass 3 Test12= 5.81D-14 1.00D-09 XBig12= 1.08D-03 3.66D-03. 147 vectors produced by pass 4 Test12= 5.81D-14 1.00D-09 XBig12= 3.08D-06 1.28D-04. 129 vectors produced by pass 5 Test12= 5.81D-14 1.00D-09 XBig12= 6.60D-09 6.31D-06. 45 vectors produced by pass 6 Test12= 5.81D-14 1.00D-09 XBig12= 9.71D-12 2.06D-07. 3 vectors produced by pass 7 Test12= 5.81D-14 1.00D-09 XBig12= 1.18D-14 9.57D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 912 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 367.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 382.695 -53.482 367.310 -13.838 -1.474 353.528 383.271 -55.576 377.511 -15.068 -1.842 374.208 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT194974.500S Wed Dec 1 16:19:30 2021 -101.55660 -19.14388 -19.11661 -14.38173 -14.36442 -14.30928 -10.33028 -10.28004 -10.23677 -10.23307 -10.22933 -10.21873 -10.20594 -10.19037 -10.18534 -10.18521 -10.18482 -10.17905 -10.17895 -10.16733 -10.16373 -10.16241 -10.16083 -10.15785 -10.15602 -9.47131 -7.23564 -7.22629 -7.22594 -1.08752 -1.06875 -1.02137 -0.94455 -0.89406 -0.88776 -0.84638 -0.82562 -0.79504 -0.76563 -0.75863 -0.75668 -0.73050 -0.69493 -0.68998 -0.67909 -0.67592 -0.63614 -0.62247 -0.61173 -0.60483 -0.58399 -0.57092 -0.56423 -0.53643 -0.50992 -0.50252 -0.49017 -0.48495 -0.47420 -0.46644 -0.46218 -0.45907 -0.45366 -0.44870 -0.44097 -0.43953 -0.43226 -0.43029 -0.42291 -0.41727 -0.41175 -0.41038 -0.40477 -0.39665 -0.38920 -0.38231 -0.37956 -0.37413 -0.37384 -0.36817 -0.35679 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50.03303 215.79900 1-A. Mulliken charges: 1 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 Cl O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.078111 -0.063508 -0.369949 0.315347 0.012464 -0.227108 -0.373988 0.107765 -0.174028 0.043667 -0.785459 -0.505532 -0.443469 -0.194446 0.103291 -0.874385 1.168586 0.152434 -0.039407 -0.497050 -0.832451 -0.574023 -1.207672 -0.815051 1.689841 0.196981 0.197450 0.161687 0.191503 0.191077 0.201138 0.190366 0.172305 0.171843 0.175400 0.171533 0.172910 0.174314 0.162053 0.164350 0.162197 0.175324 0.206407 0.191828 0.159746 0.165723 0.179162 0.186782 0.183939 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 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 Cl O O N N N C C C C C C C C C C C C C C C C C C C 0.078111 -0.063508 -0.369949 0.315347 0.012464 -0.227108 -0.373988 0.107765 0.220403 0.396857 -0.202878 0.014016 0.075287 0.131957 0.103291 -0.536863 1.168586 0.358841 0.152422 -0.337304 -0.666729 -0.394860 -1.020890 -0.631112 1.689841 0.00000 -1.72314459e+00 3.70199758e+00 6.54116153e-01 3.82694976e+02 -5.34824003e+01 3.67309804e+02 -1.38377050e+01 -1.47360640e+00 3.53527863e+02 -8.2103 -7.0778 0.0004 0.0011 0.0018 1.3325 18.8346 24.8966 35.3413 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.0284 24.5397 35.3256 45.5004 46.4540 54.0483 77.0910 90.8141 110.3999 121.2049 168.3670 191.3135 213.2664 226.7171 228.6019 250.1148 263.8580 268.4320 272.7740 273.9099 303.1435 315.9475 330.4038 361.9541 366.1881 381.8912 388.1788 401.3065 418.2684 431.8082 449.1712 487.3125 500.6748 542.5513 557.9317 563.7880 628.9909 632.1645 643.4538 656.9250 674.5939 702.8528 730.0585 757.2189 769.0944 773.6302 803.8238 815.0415 829.0003 836.3430 843.5843 846.6531 879.7776 887.1038 892.5578 923.5622 937.6113 950.2517 961.5552 967.6175 984.2047 986.6954 992.5262 1006.6871 1025.5817 1035.2992 1046.7540 1059.9121 1067.0136 1072.2159 1083.4368 1091.5857 1121.3387 1126.6750 1129.8517 1155.5547 1191.2259 1202.2118 1207.5846 1213.1759 1217.0776 1231.1536 1235.4181 1259.5116 1269.9431 1284.9816 1289.5757 1315.0926 1317.1869 1327.2521 1343.8968 1352.6602 1362.8047 1368.7741 1385.5542 1398.8672 1408.9365 1412.2018 1413.1407 1420.2263 1430.9630 1467.4657 1469.7935 1479.7976 1480.7973 1482.0274 1486.3200 1490.9105 1492.7958 1495.3420 1505.6613 1514.8589 1518.1670 1538.0441 1610.7193 1626.2917 1650.3996 3030.3608 3036.5892 3038.3196 3038.8411 3042.9828 3056.5326 3059.8292 3069.6728 3082.3478 3102.2431 3106.5561 3130.0498 3131.0111 3133.2208 3134.8353 3138.8703 3147.2470 3168.9814 3172.6245 3199.3436 3200.3656 3256.6693 3264.5026 3285.0349 5.8770 4.8028 4.7287 5.7778 6.0993 4.3096 4.2399 6.6646 3.5847 5.1501 2.9932 1.8660 3.7179 3.8242 4.8286 1.3536 1.7285 1.5881 2.9787 4.3886 2.8118 2.1998 1.7073 4.3785 5.4404 2.3570 2.5134 2.4246 2.9486 4.0955 3.8490 2.7085 4.0524 2.9404 3.4926 4.6655 3.8638 4.1698 6.8787 4.4938 3.5697 3.6754 2.7705 1.2790 2.0983 4.8263 2.6090 5.0509 2.5771 1.2539 1.6777 1.4566 1.4412 2.1718 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oldchk=/home/paulapla/almacen/ADAMA/censo_results/oxpoconazole/water/CONF59/opt #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 CONF59 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 2487.2298793241 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 -0.0668226000 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.814131 0.000000 8.010075 4.495976 0.000000 7.769479 2.281001 2.282289 0.000000 6.042465 4.255493 2.295482 2.375146 0.000000 5.149761 5.949693 4.196097 4.465615 2.218611 0.000000 7.470337 1.429873 3.706731 1.517348 2.948814 4.613555 0.000000 9.145212 2.345527 2.832728 1.503965 3.781969 5.906501 2.479680 0.000000 9.442132 1.429275 4.259282 2.325256 4.662813 6.657046 2.308558 1.535604 0.000000 6.577601 2.445190 4.461454 2.493076 3.386293 4.910332 1.533129 3.403017 3.033774 0.000000 7.315542 2.365294 4.267483 2.548514 2.999913 3.982883 1.523242 3.657366 3.580913 2.558105 0.000000 10.211396 3.090960 3.096975 2.492467 4.409139 6.332068 3.433055 1.533643 2.518803 4.681659 4.153770 0.000000 9.386793 3.646797 3.018045 2.524664 4.394746 6.610067 3.651380 1.528078 2.521363 4.105611 4.970741 2.542566 0.000000 6.731896 3.051636 5.942947 3.890588 4.644900 5.753019 2.581462 4.673889 3.909228 1.529959 3.082030 5.854139 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9.519441 4.653943 6.160243 5.531640 4.851095 5.051728 6.663197 4.953836 2.471568 3.623925 4.297688 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:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;4;5;6;2;3;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.2604,-1.2448,.496;-2.9457,1.6208,-.9659;-2.6478,-2.4305,.9608;-2.4445,-.3115,.1377;-.7103,-1.908,-.1538;.7919,-2.9901,-1.3764;-1.8289,.7546,-.7493;-3.7762,.1506,.662;-3.7318,1.6228,.2278;-.7094,1.4742,.0119;-1.406,.2467,-2.1217;-4.9144,-.5826,-.0585;-3.8844,.037,2.182;-.0858,2.6586,-.7292;-2.0207,-1.5598,.3611;1.1537,3.2013,.0141;2.2308,2.1496,.1588;.5246,-1.6418,.4188;-.4901,-2.7379,-1.2177;2.486,1.5345,1.3883;2.9414,1.705,-.9633;1.4325,-2.31,-.3531;3.4156,.5009,1.5059;3.8727,.6737,-.8703;4.094,.0816,.369;-4.7188,2.012,-.0163;-3.2722,2.2541,.9947;.0647,.7371,.2124;-1.088,1.8015,.984;-1.3865,1.0963,-2.8053;-2.1236,-.4846,-2.4946;-.4099,-.1924,-2.1013;-4.8593,-.4081,-1.1355;-5.8719,-.2032,.307;-4.8736,-1.6553,.1283;-3.002,.4621,2.6657;-4.7618,.6008,2.5107;-4.0028,-.997,2.5028;.2198,2.3568,-1.7348;-.8185,3.4622,-.8441;.8587,3.5612,1.0043;1.5472,4.0591,-.5398;.6266,-1.0399,1.3049;-1.2982,-3.1002,-1.8332;1.9412,1.8539,2.27;2.758,2.1622,-1.9299;2.5025,-2.347,-.229;3.5963,.0266,2.4623;4.4111,.3341,-1.7462; 0.3511283 0.1388819 0.1160233 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= 1.08D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 6.56D-07 NBFU= 701 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 724 723 723 724 724 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.77525588791 -1513.77525589 1 1.508098544408e+03 -8.518432936584e+03 3.009385237403e+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. 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0.02829 0.03252 0.03399 0.03477 0.03966 0.04196 0.04669 0.05139 0.05201 0.05618 0.05928 0.06276 0.06687 0.06904 0.07147 0.07312 0.07808 0.08119 0.08180 0.08726 0.09339 0.09478 0.09628 0.10377 0.10580 0.10815 0.11092 0.11195 0.11608 0.12059 0.12438 0.12506 0.12649 0.12902 0.13166 0.13219 0.13734 0.13905 0.14503 0.14780 0.14833 0.15030 0.15481 0.15617 0.16085 0.16258 0.16441 0.16537 0.16831 0.16992 0.17657 0.17791 0.18093 0.18135 0.18722 0.18756 0.19019 0.19062 0.19226 0.19597 0.19956 0.20017 0.20312 0.20740 0.20862 0.21052 0.21217 0.21490 0.21775 0.22084 0.22106 0.22509 0.22607 0.22722 0.22900 0.23256 0.23680 0.23953 0.24040 0.24159 0.24604 0.24891 0.24964 0.25291 0.25607 0.25804 0.26102 0.26208 0.26543 0.26737 0.27067 0.27267 0.27343 0.27737 0.28161 0.28200 0.28606 0.28929 0.29380 0.29477 0.29763 0.30024 0.30248 0.30604 0.30801 0.31091 0.31374 0.31856 0.31983 0.32235 0.32537 0.32726 0.33236 0.33494 0.33878 0.34135 0.34442 0.34884 0.35530 0.35597 0.36162 0.36322 0.36712 0.36983 0.37334 0.37900 0.38160 0.38774 0.39368 0.39823 0.39913 0.40634 0.41155 0.41473 0.41817 0.42937 0.44011 0.44089 0.44616 0.45520 0.45791 0.46226 0.46881 0.47536 0.48255 0.48837 0.49332 0.49897 0.50846 0.51162 0.51781 0.52074 0.52613 0.53025 0.53869 0.54147 0.54715 0.55221 0.55804 0.56726 0.57515 0.57733 0.58488 0.58857 0.59050 0.59889 0.60439 0.61112 0.61950 0.62056 0.62406 0.63281 0.63610 0.63915 0.64151 0.64732 0.65410 0.65859 0.66221 0.66522 0.66717 0.67012 0.67270 0.68010 0.68403 0.69103 0.69242 0.69934 0.70315 0.70774 0.70904 0.71370 0.71918 0.72124 0.72729 0.73239 0.73420 0.73486 0.73768 0.74230 0.74754 0.75410 0.75687 0.75990 0.76627 0.77018 0.77240 0.77941 0.78160 0.78681 0.79520 0.79930 0.80418 0.81106 0.81262 0.81643 0.82109 0.82785 0.83147 0.84150 0.84900 0.86116 0.86369 0.86859 0.87518 0.87741 0.88347 0.89447 0.89597 0.89929 0.90699 0.90851 0.91809 0.92264 0.93234 0.93716 0.94344 0.95210 0.95932 0.96124 0.96785 0.97544 0.98002 0.99078 1.00636 1.01469 1.01735 1.02342 1.03008 1.04199 1.04660 1.05313 1.05969 1.06610 1.07218 1.07590 1.08630 1.10384 1.11385 1.11579 1.11797 1.12397 1.14960 1.15821 1.16073 1.17653 1.19007 1.19772 1.20276 1.21223 1.22020 1.22912 1.23928 1.24271 1.24841 1.26071 1.26571 1.27278 1.29455 1.30127 1.31420 1.32070 1.32596 1.33064 1.33516 1.34908 1.36924 1.38004 1.38341 1.40727 1.41792 1.42936 1.44129 1.45713 1.46048 1.47694 1.48468 1.48677 1.48989 1.50334 1.50594 1.51220 1.52107 1.52765 1.53340 1.53525 1.54604 1.55528 1.56211 1.56498 1.57728 1.58450 1.59243 1.60094 1.60523 1.61213 1.61857 1.62089 1.63410 1.64114 1.64311 1.65031 1.65542 1.65898 1.66474 1.67456 1.68211 1.68525 1.68915 1.69557 1.70178 1.70725 1.70876 1.71348 1.71882 1.72073 1.72471 1.72941 1.74040 1.74817 1.75629 1.76217 1.76542 1.77191 1.77683 1.77839 1.79132 1.79881 1.80310 1.80787 1.81306 1.81856 1.82374 1.83480 1.84176 1.84633 1.85496 1.87079 1.87950 1.88462 1.89750 1.90948 1.91100 1.91780 1.92528 1.92926 1.93251 1.93822 1.95070 1.95264 1.96836 1.97336 1.97532 1.98469 1.99479 2.00255 2.01278 2.02705 2.03743 2.06641 2.07836 2.08525 2.09089 2.09751 2.10642 2.11330 2.12529 2.13695 2.14105 2.14939 2.16569 2.17706 2.18680 2.20218 2.20714 2.23107 2.23505 2.24545 2.25657 2.26891 2.27458 2.27982 2.28816 2.29411 2.30550 2.32500 2.33257 2.34249 2.34671 2.36447 2.37113 2.37628 2.39315 2.41760 2.42319 2.43180 2.44488 2.44684 2.45358 2.46592 2.47065 2.49078 2.49726 2.51537 2.52316 2.53636 2.54158 2.54340 2.55400 2.56040 2.56928 2.57352 2.57510 2.58891 2.59285 2.59754 2.60367 2.61811 2.62350 2.63455 2.63678 2.64245 2.64534 2.65277 2.66065 2.66925 2.68431 2.69080 2.69453 2.69878 2.71047 2.72224 2.72348 2.73555 2.74034 2.75212 2.75868 2.77336 2.77541 2.79354 2.80207 2.80577 2.81345 2.82344 2.83091 2.84043 2.84434 2.85751 2.86139 2.86746 2.87215 2.88533 2.89340 2.90959 2.92021 2.92437 2.93474 2.93870 2.94370 2.95226 2.95430 2.96224 2.96830 2.98560 2.99211 2.99907 3.01670 3.02275 3.03020 3.03989 3.04334 3.06075 3.06729 3.10925 3.11002 3.12110 3.12694 3.15891 3.16484 3.17506 3.19237 3.20653 3.23670 3.24212 3.26629 3.29216 3.30793 3.32817 3.36072 3.38491 3.41960 3.42224 3.45962 3.47504 3.49816 3.51961 3.52725 3.55001 3.60435 3.61421 3.62390 3.66846 3.68688 3.74229 3.77448 3.78246 3.79497 3.81384 3.82107 3.82663 3.83452 3.85660 3.86052 3.86527 3.87085 3.88844 3.90368 3.92015 3.97715 3.99444 4.01231 4.04881 4.09667 4.10648 4.13404 4.13768 4.15475 4.16031 4.20328 4.25282 4.31644 4.33463 4.35056 4.39636 4.50949 4.75158 4.78221 4.83396 4.83791 5.11951 5.13499 5.20193 5.26967 5.31762 5.46457 5.67980 5.79657 9.80125 23.58685 23.72673 23.79762 23.82476 23.88435 23.88773 23.92378 23.95214 23.96108 23.96856 23.97059 23.99263 23.99568 24.00844 24.02670 24.06886 24.09754 24.17727 24.18135 25.96977 26.16514 26.72229 35.51761 35.60076 35.67599 49.98649 50.03303 215.79900 1-A. Mulliken charges: 1 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 Cl O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.078111 -0.063508 -0.369949 0.315347 0.012464 -0.227108 -0.373988 0.107765 -0.174028 0.043667 -0.785459 -0.505532 -0.443469 -0.194446 0.103291 -0.874385 1.168586 0.152434 -0.039407 -0.497050 -0.832451 -0.574023 -1.207672 -0.815051 1.689841 0.196981 0.197450 0.161687 0.191503 0.191077 0.201138 0.190366 0.172305 0.171843 0.175400 0.171533 0.172910 0.174314 0.162053 0.164350 0.162197 0.175324 0.206407 0.191828 0.159746 0.165723 0.179162 0.186782 0.183939 -0.00000 -4.3798 9.4095 1.6626 10.5112 -163.9016 -178.4817 -153.0687 -1.4584 -0.6538 2.7450 1.2491 -13.3310 12.0820 -1.4584 -0.6538 2.7450 -177.4578 95.6507 11.8968 -8.3588 45.6936 -2.5520 4.3852 22.8157 7.1184 -49.4455 -8743.4208 -3287.7449 -1184.4694 -183.3474 -177.0670 -38.2147 -43.1279 32.2273 -31.7782 -2051.9589 -1592.8053 -755.5208 63.0687 56.8137 31.3640 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-DEPAZ08 PAULAPLA 2021-12-01T00:00:00.000 0 Wavefunction oxpoconazole CONF59 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1513.7752559 RMSD=3.264e-09 Dipole=1.9434491,3.6422873,-0.2421352 Quadrupole=0.9864741,-9.0989169,8.1124428,0.2734401,-0.2346948,-4.5333923 PG=C01 [X(C19H24Cl1N3O2)] 0 -5.2504977436 -0.8157526225 -0.3849635277 0 3.1904448717 1.305203426 1.0082134705 0 2.5286680607 -2.4161377053 -1.4264266354 0 2.5086954523 -0.4220062568 -0.316523487 0 0.683238941 -1.9323880984 -0.1498629514 0 -0.8341385145 -3.0767362813 0.9948066691 0 2.0080298727 0.5482588492 0.7371678667 0 3.8444806341 0.0239953893 -0.844416531 0 3.9209441609 1.4224431207 -0.2146730858 0 0.9080465624 1.4339403078 0.1404367036 0 1.6125161319 -0.1162007997 2.0495431874 0 4.9603155408 -0.8706533137 -0.2907237443 0 3.8768834644 0.1139863869 -2.3694977318 0 0.4011202978 2.5416523762 1.0660576254 0 1.9902953916 -1.5989181142 -0.6825356085 0 -0.8298081904 3.2575205197 0.4695823876 0 -1.9821893594 2.3047932117 0.2427803242 0 -0.5546053829 -1.5136369676 -0.6147359837 0 0.4537902243 -2.8853542762 0.8031654896 0 -2.3335587919 1.8816484881 -1.0428013073 0 -2.6711428736 1.7551609593 1.3312696822 0 -1.4712513432 -2.2237485616 0.1078061774 0 -3.3364998807 0.9339784751 -1.2483809929 0 -3.6745770931 0.8065102857 1.1505305742 0 -3.9910223233 0.405304058 -0.1434586765 0 4.9423144984 1.7121719353 0.0264111709 0 3.4723162875 2.180550949 -0.8642098148 0 0.0769032019 0.7810611938 -0.1156496967 0 1.2647976549 1.8676430179 -0.797732954 0 1.6820525286 0.6308383288 2.8411650809 0 2.2938892635 -0.9351150912 2.2820169747 0 0.5886173123 -0.4855547338 2.0236123451 0 4.965235643 -0.8429090741 0.8013807541 0 5.9244459527 -0.5049637607 -0.6525242836 0 4.8374315742 -1.9029124191 -0.6174358322 0 3.0052751847 0.6556929337 -2.7438824201 0 4.7756284037 0.6619201735 -2.6658623305 0 3.9093776902 -0.8714266789 -2.8320802601 0 0.120509637 2.1240402794 2.0369182812 0 1.1919237148 3.2746678317 1.2484966831 0 -0.5549719148 3.7310575792 -0.4775809039 0 -1.1382477958 4.0537810852 1.1539119744 0 -0.6541216368 -0.7903611967 -1.4053421935 0 1.2615766364 -3.3784364879 1.320387221 0 -1.8077384408 2.2847463309 -1.9015213362 0 -2.4138968672 2.0627889387 2.3393382196 0 -2.5456370636 -2.1766870534 0.0371456414 0 -3.5917523323 0.6078846849 -2.2487830311 0 -4.1956659584 0.3837888331 2.0003570923 Gaussian 16 1-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:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;4;5;6;2;3;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.2505,-.8158,-.385;3.1904,1.3052,1.0082;2.5287,-2.4161,-1.4264;2.5087,-.422,-.3165;.6832,-1.9324,-.1499;-.8341,-3.0767,.9948;2.008,.5483,.7372;3.8445,.024,-.8444;3.9209,1.4224,-.2147;.908,1.4339,.1404;1.6125,-.1162,2.0495;4.9603,-.8707,-.2907;3.8769,.114,-2.3695;.4011,2.5417,1.0661;1.9903,-1.5989,-.6825;-.8298,3.2575,.4696;-1.9822,2.3048,.2428;-.5546,-1.5136,-.6147;.4538,-2.8854,.8032;-2.3336,1.8816,-1.0428;-2.6711,1.7552,1.3313;-1.4713,-2.2237,.1078;-3.3365,.934,-1.2484;-3.6746,.8065,1.1505;-3.991,.4053,-.1435;4.9423,1.7122,.0264;3.4723,2.1806,-.8642;.0769,.7811,-.1157;1.2648,1.8676,-.7977;1.6821,.6308,2.8412;2.2939,-.9351,2.282;.5886,-.4856,2.0236;4.9652,-.8429,.8014;5.9244,-.505,-.6525;4.8374,-1.9029,-.6174;3.0053,.6557,-2.7439;4.7756,.6619,-2.6659;3.9094,-.8714,-2.8321;.1205,2.124,2.0369;1.1919,3.2747,1.2485;-.555,3.7311,-.4776;-1.1382,4.0538,1.1539;-.6541,-.7904,-1.4053;1.2616,-3.3784,1.3204;-1.8077,2.2847,-1.9015;-2.4139,2.0628,2.3393;-2.5456,-2.1767,.0371;-3.5918,.6079,-2.2488;-4.1957,.3838,2.0004; oldchk=/home/paulapla/almacen/ADAMA/censo_results/oxpoconazole/water/CONF59/opt #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 CONF59 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 2487.2298793241 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 -0.0668226000 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.814131 0.000000 8.010075 4.495976 0.000000 7.769479 2.281001 2.282289 0.000000 6.042465 4.255493 2.295482 2.375146 0.000000 5.149761 5.949693 4.196097 4.465615 2.218611 0.000000 7.470337 1.429873 3.706731 1.517348 2.948814 4.613555 0.000000 9.145212 2.345527 2.832728 1.503965 3.781969 5.906501 2.479680 0.000000 9.442132 1.429275 4.259282 2.325256 4.662813 6.657046 2.308558 1.535604 0.000000 6.577601 2.445190 4.461454 2.493076 3.386293 4.910332 1.533129 3.403017 3.033774 0.000000 7.315542 2.365294 4.267483 2.548514 2.999913 3.982883 1.523242 3.657366 3.580913 2.558105 0.000000 10.211396 3.090960 3.096975 2.492467 4.409139 6.332068 3.433055 1.533643 2.518803 4.681659 4.153770 0.000000 9.386793 3.646797 3.018045 2.524664 4.394746 6.610067 3.651380 1.528078 2.521363 4.105611 4.970741 2.542566 0.000000 6.731896 3.051636 5.942947 3.890588 4.644900 5.753019 2.581462 4.673889 3.909228 1.529959 3.082030 5.854139 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1.077735 3.457497 3.378402 2.964529 8.437580 7.484232 3.955924 5.618989 5.798110 5.477405 4.077932 7.666566 8.660982 7.417084 6.824157 8.304509 7.183549 5.440927 6.719673 6.255329 6.484338 2.753271 4.193541 4.920093 4.826034 0.000000 2.872630 7.555956 6.876084 6.481494 5.397592 5.630430 6.346418 7.590173 7.825709 5.161291 6.788543 8.897075 7.485922 5.538110 6.203416 4.694509 3.417321 4.049102 6.154959 2.158684 3.870471 4.250669 1.082726 3.406119 2.152405 8.900913 7.368269 4.247268 5.222893 7.329469 7.586157 6.076550 9.199475 9.713110 8.945196 6.615752 8.377943 7.667826 5.869144 6.498173 4.702489 5.428832 3.360976 7.223886 2.472885 4.955295 3.751489 0.000000 2.870771 7.509193 8.049789 7.139027 5.813074 4.928106 6.333130 8.536167 8.477294 5.532631 5.829870 9.521275 9.183381 5.163307 7.028169 4.683012 3.417428 4.867880 5.808443 3.869346 2.156968 4.219412 3.405169 1.082789 2.153668 9.442656 8.380456 4.784366 6.312511 5.942690 6.628210 4.862681 9.320110 10.499730 9.678775 8.627589 10.116080 9.519441 4.653943 6.160243 5.531640 4.851095 5.051728 6.663197 4.953836 2.471568 3.623925 4.297688 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:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;4;5;6;2;3;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.2604,-1.2448,.496;-2.9457,1.6208,-.9659;-2.6478,-2.4305,.9608;-2.4445,-.3115,.1377;-.7103,-1.908,-.1538;.7919,-2.9901,-1.3764;-1.8289,.7546,-.7493;-3.7762,.1506,.662;-3.7318,1.6228,.2278;-.7094,1.4742,.0119;-1.406,.2467,-2.1217;-4.9144,-.5826,-.0585;-3.8844,.037,2.182;-.0858,2.6586,-.7292;-2.0207,-1.5598,.3611;1.1537,3.2013,.0141;2.2308,2.1496,.1588;.5246,-1.6418,.4188;-.4901,-2.7379,-1.2177;2.486,1.5345,1.3883;2.9414,1.705,-.9633;1.4325,-2.31,-.3531;3.4156,.5009,1.5059;3.8727,.6737,-.8703;4.094,.0816,.369;-4.7188,2.012,-.0163;-3.2722,2.2541,.9947;.0647,.7371,.2124;-1.088,1.8015,.984;-1.3865,1.0963,-2.8053;-2.1236,-.4846,-2.4946;-.4099,-.1924,-2.1013;-4.8593,-.4081,-1.1355;-5.8719,-.2032,.307;-4.8736,-1.6553,.1283;-3.002,.4621,2.6657;-4.7618,.6008,2.5107;-4.0028,-.997,2.5028;.2198,2.3568,-1.7348;-.8185,3.4622,-.8441;.8587,3.5612,1.0043;1.5472,4.0591,-.5398;.6266,-1.0399,1.3049;-1.2982,-3.1002,-1.8332;1.9412,1.8539,2.27;2.758,2.1622,-1.9299;2.5025,-2.347,-.229;3.5963,.0266,2.4623;4.4111,.3341,-1.7462; 0.3511283 0.1388819 0.1160233 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= 1.08D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 6.56D-07 NBFU= 701 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 724 723 723 724 724 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.77525588791 -1513.77525589 1 1.508098544408e+03 -8.518432936584e+03 3.009385237403e+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 5.0703 244.53 0.0064 0.000 94 97 0.13388 94 98 0.31484 95 97 0.41153 95 98 -0.17822 96 97 -0.40530 -1513.58892722 2 Singlet-A 5.2648 235.50 0.0037 0.000 95 97 0.33955 95 99 -0.17359 96 97 0.41704 96 99 -0.38120 3 Singlet-A 5.3250 232.83 0.0057 0.000 95 97 0.28113 95 99 0.22221 96 97 0.34789 96 99 0.46447 4 Singlet-A 5.3802 230.44 0.0020 0.000 95 98 0.26373 96 98 0.63999 96 99 -0.11126 5 Singlet-A 5.5847 222.01 0.1495 0.000 94 97 -0.24941 95 97 0.20973 95 98 0.56426 96 97 -0.10524 96 98 -0.21598 6 Singlet-A 5.7400 216.00 0.0049 0.000 95 99 0.62786 96 99 -0.29252 7 Singlet-A 5.7991 213.80 0.0017 0.000 95 100 0.33567 95 101 0.27633 95 102 -0.28956 96 100 -0.27630 96 101 -0.21885 96 102 0.21744 8 Singlet-A 5.8337 212.53 0.0096 0.000 89 99 -0.22568 91 99 0.46441 92 99 -0.31490 93 99 -0.22282 96 99 -0.14748 9 Singlet-A 6.0245 205.80 0.0398 0.000 95 100 0.25110 96 100 0.54905 96 102 0.24798 10 Singlet-A 6.1198 202.60 0.0039 0.000 93 97 0.62819 94 97 -0.19776 96 101 -0.13863 PT71800.100S Wed Dec 1 17:10:43 2021 -101.55660 -19.14388 -19.11661 -14.38173 -14.36442 -14.30928 -10.33028 -10.28004 -10.23677 -10.23307 -10.22933 -10.21873 -10.20594 -10.19037 -10.18534 -10.18521 -10.18482 -10.17905 -10.17895 -10.16733 -10.16373 -10.16241 -10.16083 -10.15785 -10.15602 -9.47131 -7.23564 -7.22629 -7.22594 -1.08752 -1.06875 -1.02137 -0.94455 -0.89406 -0.88776 -0.84638 -0.82562 -0.79504 -0.76563 -0.75863 -0.75668 -0.73050 -0.69493 -0.68998 -0.67909 -0.67592 -0.63614 -0.62247 -0.61173 -0.60483 -0.58399 -0.57092 -0.56423 -0.53643 -0.50992 -0.50252 -0.49017 -0.48495 -0.47420 -0.46644 -0.46218 -0.45907 -0.45366 -0.44870 -0.44097 -0.43953 -0.43226 -0.43029 -0.42291 -0.41727 -0.41175 -0.41038 -0.40477 -0.39665 -0.38920 -0.38231 -0.37956 -0.37413 -0.37384 -0.36817 -0.35679 -0.35492 -0.35130 -0.33658 -0.32990 -0.32852 -0.32561 -0.32017 -0.31356 -0.29469 -0.28567 -0.27941 -0.26925 -0.26637 -0.24558 -0.24259 -0.02542 -0.02199 -0.01564 0.00180 0.00445 0.00754 0.01303 0.01721 0.01941 0.02829 0.03252 0.03399 0.03477 0.03966 0.04196 0.04669 0.05139 0.05201 0.05618 0.05928 0.06276 0.06687 0.06904 0.07147 0.07312 0.07808 0.08119 0.08180 0.08726 0.09339 0.09478 0.09628 0.10377 0.10580 0.10815 0.11092 0.11195 0.11608 0.12059 0.12438 0.12506 0.12649 0.12902 0.13166 0.13219 0.13734 0.13905 0.14503 0.14780 0.14833 0.15030 0.15481 0.15617 0.16085 0.16258 0.16441 0.16537 0.16831 0.16992 0.17657 0.17791 0.18093 0.18135 0.18722 0.18756 0.19019 0.19062 0.19226 0.19597 0.19956 0.20017 0.20312 0.20740 0.20862 0.21052 0.21217 0.21490 0.21775 0.22084 0.22106 0.22509 0.22607 0.22722 0.22900 0.23256 0.23680 0.23953 0.24040 0.24159 0.24604 0.24891 0.24964 0.25291 0.25607 0.25804 0.26102 0.26208 0.26543 0.26737 0.27067 0.27267 0.27343 0.27737 0.28161 0.28200 0.28606 0.28929 0.29380 0.29477 0.29763 0.30024 0.30248 0.30604 0.30801 0.31091 0.31374 0.31856 0.31983 0.32235 0.32537 0.32726 0.33236 0.33494 0.33878 0.34135 0.34442 0.34884 0.35530 0.35597 0.36162 0.36322 0.36712 0.36983 0.37334 0.37900 0.38160 0.38774 0.39368 0.39823 0.39913 0.40634 0.41155 0.41473 0.41817 0.42937 0.44011 0.44089 0.44616 0.45520 0.45791 0.46226 0.46881 0.47536 0.48255 0.48837 0.49332 0.49897 0.50846 0.51162 0.51781 0.52074 0.52613 0.53025 0.53869 0.54147 0.54715 0.55221 0.55804 0.56726 0.57515 0.57733 0.58488 0.58857 0.59050 0.59889 0.60439 0.61112 0.61950 0.62056 0.62406 0.63281 0.63610 0.63915 0.64151 0.64732 0.65410 0.65859 0.66221 0.66522 0.66717 0.67012 0.67270 0.68010 0.68403 0.69103 0.69242 0.69934 0.70315 0.70774 0.70904 0.71370 0.71918 0.72124 0.72729 0.73239 0.73420 0.73486 0.73768 0.74230 0.74754 0.75410 0.75687 0.75990 0.76627 0.77018 0.77240 0.77941 0.78160 0.78681 0.79520 0.79930 0.80418 0.81106 0.81262 0.81643 0.82109 0.82785 0.83147 0.84150 0.84900 0.86116 0.86369 0.86859 0.87518 0.87741 0.88347 0.89447 0.89597 0.89929 0.90699 0.90851 0.91809 0.92264 0.93234 0.93716 0.94344 0.95210 0.95932 0.96124 0.96785 0.97544 0.98002 0.99078 1.00636 1.01469 1.01735 1.02342 1.03008 1.04199 1.04660 1.05313 1.05969 1.06610 1.07218 1.07590 1.08630 1.10384 1.11385 1.11579 1.11797 1.12397 1.14960 1.15821 1.16073 1.17653 1.19007 1.19772 1.20276 1.21223 1.22020 1.22912 1.23928 1.24271 1.24841 1.26071 1.26571 1.27278 1.29455 1.30127 1.31420 1.32070 1.32596 1.33064 1.33516 1.34908 1.36924 1.38004 1.38341 1.40727 1.41792 1.42936 1.44129 1.45713 1.46048 1.47694 1.48468 1.48677 1.48989 1.50334 1.50594 1.51220 1.52107 1.52765 1.53340 1.53525 1.54604 1.55528 1.56211 1.56498 1.57728 1.58450 1.59243 1.60094 1.60523 1.61213 1.61857 1.62089 1.63410 1.64114 1.64311 1.65031 1.65542 1.65898 1.66474 1.67456 1.68211 1.68525 1.68915 1.69557 1.70178 1.70725 1.70876 1.71348 1.71882 1.72073 1.72471 1.72941 1.74040 1.74817 1.75629 1.76217 1.76542 1.77191 1.77683 1.77839 1.79132 1.79881 1.80310 1.80787 1.81306 1.81856 1.82374 1.83480 1.84176 1.84633 1.85496 1.87079 1.87950 1.88462 1.89750 1.90948 1.91100 1.91780 1.92528 1.92926 1.93251 1.93822 1.95070 1.95264 1.96836 1.97336 1.97532 1.98469 1.99479 2.00255 2.01278 2.02705 2.03743 2.06641 2.07836 2.08525 2.09089 2.09751 2.10642 2.11330 2.12529 2.13695 2.14105 2.14939 2.16569 2.17706 2.18680 2.20218 2.20714 2.23107 2.23505 2.24545 2.25657 2.26891 2.27458 2.27982 2.28816 2.29411 2.30550 2.32500 2.33257 2.34249 2.34671 2.36447 2.37113 2.37628 2.39315 2.41760 2.42319 2.43180 2.44488 2.44684 2.45358 2.46592 2.47065 2.49078 2.49726 2.51537 2.52316 2.53636 2.54158 2.54340 2.55400 2.56040 2.56928 2.57352 2.57510 2.58891 2.59285 2.59754 2.60367 2.61811 2.62350 2.63455 2.63678 2.64245 2.64534 2.65277 2.66065 2.66925 2.68431 2.69080 2.69453 2.69878 2.71047 2.72224 2.72348 2.73555 2.74034 2.75212 2.75868 2.77336 2.77541 2.79354 2.80207 2.80577 2.81345 2.82344 2.83091 2.84043 2.84434 2.85751 2.86139 2.86746 2.87215 2.88533 2.89340 2.90959 2.92021 2.92437 2.93474 2.93870 2.94370 2.95226 2.95430 2.96224 2.96830 2.98560 2.99211 2.99907 3.01670 3.02275 3.03020 3.03989 3.04334 3.06075 3.06729 3.10925 3.11002 3.12110 3.12694 3.15891 3.16484 3.17506 3.19237 3.20653 3.23670 3.24212 3.26629 3.29216 3.30793 3.32817 3.36072 3.38491 3.41960 3.42224 3.45962 3.47504 3.49816 3.51961 3.52725 3.55001 3.60435 3.61421 3.62390 3.66846 3.68688 3.74229 3.77448 3.78246 3.79497 3.81384 3.82107 3.82663 3.83452 3.85660 3.86052 3.86527 3.87085 3.88844 3.90368 3.92015 3.97715 3.99444 4.01231 4.04881 4.09667 4.10648 4.13404 4.13768 4.15475 4.16031 4.20328 4.25282 4.31644 4.33463 4.35056 4.39636 4.50949 4.75158 4.78221 4.83396 4.83791 5.11951 5.13499 5.20193 5.26967 5.31762 5.46457 5.67980 5.79657 9.80125 23.58685 23.72673 23.79762 23.82476 23.88435 23.88773 23.92378 23.95214 23.96108 23.96856 23.97059 23.99263 23.99568 24.00844 24.02670 24.06886 24.09754 24.17727 24.18135 25.96977 26.16514 26.72229 35.51761 35.60076 35.67599 49.98649 50.03303 215.79900 1-A. Mulliken charges: 1 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 Cl O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.078111 -0.063508 -0.369949 0.315347 0.012464 -0.227108 -0.373988 0.107765 -0.174028 0.043667 -0.785459 -0.505532 -0.443469 -0.194446 0.103291 -0.874385 1.168586 0.152434 -0.039407 -0.497050 -0.832451 -0.574023 -1.207672 -0.815051 1.689841 0.196981 0.197450 0.161687 0.191503 0.191077 0.201138 0.190366 0.172305 0.171843 0.175400 0.171533 0.172910 0.174314 0.162053 0.164350 0.162197 0.175324 0.206407 0.191828 0.159746 0.165723 0.179162 0.186782 0.183939 -0.00000 -4.3798 9.4095 1.6626 10.5112 -163.9016 -178.4817 -153.0687 -1.4584 -0.6538 2.7450 1.2491 -13.3310 12.0820 -1.4584 -0.6538 2.7450 -177.4578 95.6507 11.8968 -8.3588 45.6936 -2.5520 4.3852 22.8157 7.1184 -49.4455 -8743.4208 -3287.7449 -1184.4694 -183.3474 -177.0670 -38.2147 -43.1279 32.2273 -31.7782 -2051.9589 -1592.8053 -755.5208 63.0687 56.8137 31.3640 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-DEPAZ08 PAULAPLA 2021-12-01T00:00:00.000 0 Electronic spectrum oxpoconazole CONF59 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1513.7752559 RMSD=1.915e-09 PG=C01 [X(C19H24Cl1N3O2)] 0 -5.2504977436 -0.8157526225 -0.3849635277 0 3.1904448717 1.305203426 1.0082134705 0 2.5286680607 -2.4161377053 -1.4264266354 0 2.5086954523 -0.4220062568 -0.316523487 0 0.683238941 -1.9323880984 -0.1498629514 0 -0.8341385145 -3.0767362813 0.9948066691 0 2.0080298727 0.5482588492 0.7371678667 0 3.8444806341 0.0239953893 -0.844416531 0 3.9209441609 1.4224431207 -0.2146730858 0 0.9080465624 1.4339403078 0.1404367036 0 1.6125161319 -0.1162007997 2.0495431874 0 4.9603155408 -0.8706533137 -0.2907237443 0 3.8768834644 0.1139863869 -2.3694977318 0 0.4011202978 2.5416523762 1.0660576254 0 1.9902953916 -1.5989181142 -0.6825356085 0 -0.8298081904 3.2575205197 0.4695823876 0 -1.9821893594 2.3047932117 0.2427803242 0 -0.5546053829 -1.5136369676 -0.6147359837 0 0.4537902243 -2.8853542762 0.8031654896 0 -2.3335587919 1.8816484881 -1.0428013073 0 -2.6711428736 1.7551609593 1.3312696822 0 -1.4712513432 -2.2237485616 0.1078061774 0 -3.3364998807 0.9339784751 -1.2483809929 0 -3.6745770931 0.8065102857 1.1505305742 0 -3.9910223233 0.405304058 -0.1434586765 0 4.9423144984 1.7121719353 0.0264111709 0 3.4723162875 2.180550949 -0.8642098148 0 0.0769032019 0.7810611938 -0.1156496967 0 1.2647976549 1.8676430179 -0.797732954 0 1.6820525286 0.6308383288 2.8411650809 0 2.2938892635 -0.9351150912 2.2820169747 0 0.5886173123 -0.4855547338 2.0236123451 0 4.965235643 -0.8429090741 0.8013807541 0 5.9244459527 -0.5049637607 -0.6525242836 0 4.8374315742 -1.9029124191 -0.6174358322 0 3.0052751847 0.6556929337 -2.7438824201 0 4.7756284037 0.6619201735 -2.6658623305 0 3.9093776902 -0.8714266789 -2.8320802601 0 0.120509637 2.1240402794 2.0369182812 0 1.1919237148 3.2746678317 1.2484966831 0 -0.5549719148 3.7310575792 -0.4775809039 0 -1.1382477958 4.0537810852 1.1539119744 0 -0.6541216368 -0.7903611967 -1.4053421935 0 1.2615766364 -3.3784364879 1.320387221 0 -1.8077384408 2.2847463309 -1.9015213362 0 -2.4138968672 2.0627889387 2.3393382196 0 -2.5456370636 -2.1766870534 0.0371456414 0 -3.5917523323 0.6078846849 -2.2487830311 0 -4.1956659584 0.3837888331 2.0003570923 Gaussian 16 1-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:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;4;5;6;2;3;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.2505,-.8158,-.385;3.1904,1.3052,1.0082;2.5287,-2.4161,-1.4264;2.5087,-.422,-.3165;.6832,-1.9324,-.1499;-.8341,-3.0767,.9948;2.008,.5483,.7372;3.8445,.024,-.8444;3.9209,1.4224,-.2147;.908,1.4339,.1404;1.6125,-.1162,2.0495;4.9603,-.8707,-.2907;3.8769,.114,-2.3695;.4011,2.5417,1.0661;1.9903,-1.5989,-.6825;-.8298,3.2575,.4696;-1.9822,2.3048,.2428;-.5546,-1.5136,-.6147;.4538,-2.8854,.8032;-2.3336,1.8816,-1.0428;-2.6711,1.7552,1.3313;-1.4713,-2.2237,.1078;-3.3365,.934,-1.2484;-3.6746,.8065,1.1505;-3.991,.4053,-.1435;4.9423,1.7122,.0264;3.4723,2.1806,-.8642;.0769,.7811,-.1157;1.2648,1.8676,-.7977;1.6821,.6308,2.8412;2.2939,-.9351,2.282;.5886,-.4856,2.0236;4.9652,-.8429,.8014;5.9244,-.505,-.6525;4.8374,-1.9029,-.6174;3.0053,.6557,-2.7439;4.7756,.6619,-2.6659;3.9094,-.8714,-2.8321;.1205,2.124,2.0369;1.1919,3.2747,1.2485;-.555,3.7311,-.4776;-1.1382,4.0538,1.1539;-.6541,-.7904,-1.4053;1.2616,-3.3784,1.3204;-1.8077,2.2847,-1.9015;-2.4139,2.0628,2.3393;-2.5456,-2.1767,.0371;-3.5918,.6079,-2.2488;-4.1957,.3838,2.0004; oldchk=/home/paulapla/almacen/ADAMA/censo_results/oxpoconazole/water/CONF59/opt #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 CONF59 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 2487.2298793241 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 -0.0668226000 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.814131 0.000000 8.010075 4.495976 0.000000 7.769479 2.281001 2.282289 0.000000 6.042465 4.255493 2.295482 2.375146 0.000000 5.149761 5.949693 4.196097 4.465615 2.218611 0.000000 7.470337 1.429873 3.706731 1.517348 2.948814 4.613555 0.000000 9.145212 2.345527 2.832728 1.503965 3.781969 5.906501 2.479680 0.000000 9.442132 1.429275 4.259282 2.325256 4.662813 6.657046 2.308558 1.535604 0.000000 6.577601 2.445190 4.461454 2.493076 3.386293 4.910332 1.533129 3.403017 3.033774 0.000000 7.315542 2.365294 4.267483 2.548514 2.999913 3.982883 1.523242 3.657366 3.580913 2.558105 0.000000 10.211396 3.090960 3.096975 2.492467 4.409139 6.332068 3.433055 1.533643 2.518803 4.681659 4.153770 0.000000 9.386793 3.646797 3.018045 2.524664 4.394746 6.610067 3.651380 1.528078 2.521363 4.105611 4.970741 2.542566 0.000000 6.731896 3.051636 5.942947 3.890588 4.644900 5.753019 2.581462 4.673889 3.909228 1.529959 3.082030 5.854139 5.456879 0.000000 7.289100 3.568321 1.229255 1.337096 1.450289 3.602062 2.574149 2.469424 3.615926 3.323669 3.131361 3.083003 3.055994 4.767324 0.000000 6.071598 4.501566 6.860365 5.030158 5.441340 6.355996 3.932560 5.833631 5.138615 2.540457 4.454573 7.151602 6.332071 1.543838 5.732831 0.000000 4.562204 5.323647 6.739531 5.283588 5.021193 5.553776 4.387674 6.350915 5.986217 3.020318 4.695478 7.652873 6.778817 2.532598 5.645866 1.512320 0.000000 4.753025 4.960366 3.313597 3.265639 1.386982 2.260983 3.556144 4.665729 5.367603 3.376070 3.707779 5.561723 5.036511 4.492644 2.547232 4.900554 4.165782 0.000000 6.183349 5.009201 3.081617 3.397708 1.367134 1.316098 3.769578 4.761893 5.622657 4.393389 3.250279 5.056123 5.547919 5.433626 2.494609 6.284410 5.760700 2.215607 0.000000 4.027065 5.920605 6.500722 5.411260 4.944217 5.566479 4.878074 6.454332 6.325778 3.479727 5.396805 7.832074 6.591991 3.515873 5.562360 2.538030 1.398296 3.856926 5.822476 0.000000 4.025932 5.887702 7.214060 5.855425 5.200351 5.180253 4.868699 7.084059 6.779104 3.785745 4.729445 8.231945 7.698427 3.182406 6.085578 2.527865 1.400558 4.353356 5.619474 2.401286 0.000000 4.063001 5.915712 4.288384 4.389340 2.189318 1.385738 4.492830 5.849452 6.517245 4.363578 4.209718 6.584432 6.340709 5.208941 3.605185 5.530519 4.559273 1.366223 2.151054 4.349915 4.332242 0.000000 2.733210 6.915998 6.756861 6.072344 5.057776 5.232546 5.714471 7.249672 7.346948 4.493879 6.039200 8.544644 7.345896 4.680924 5.925411 3.825408 2.436566 3.759157 5.758684 1.395074 2.787766 3.910196 0.000000 2.733680 6.884582 7.450263 6.472585 5.308780 4.813725 5.703471 7.818464 7.741776 4.734385 5.441780 8.913555 8.360308 4.430481 6.421604 3.816261 2.435783 4.270067 5.549229 2.786567 1.392654 3.889009 2.425968 0.000000 1.770758 7.328686 7.218927 6.554443 5.226238 4.835925 6.065028 7.876030 7.977397 5.013937 6.039939 9.043020 8.181935 5.031683 6.331167 4.301655 2.791532 3.964013 5.610783 2.394910 2.395625 3.650246 1.388794 1.391227 0.000000 10.509665 2.049050 4.997936 3.254969 5.608352 7.565636 3.235722 2.193974 1.088697 4.045458 4.303901 2.602285 3.070785 4.731950 4.492253 5.991820 6.953184 6.405704 6.472051 7.355968 7.724587 7.525418 8.412458 8.736972 9.030020 0.000000 9.235529 2.086062 4.726109 2.828751 5.020509 7.045606 2.715313 2.188522 1.094483 2.853458 4.150166 3.442801 2.588485 3.645349 4.063715 4.631106 5.567090 5.470408 6.128216 5.816307 6.537827 6.691900 6.932641 7.551507 7.705349 1.781426 0.000000 5.568083 3.351408 4.236905 2.720539 2.780579 4.116517 2.123851 3.911379 3.898439 1.087488 2.802008 5.158152 4.468184 2.145048 3.105919 2.701384 2.586522 2.431775 3.798535 2.807353 3.254874 3.387565 3.599692 3.959478 4.085338 4.955742 3.748032 0.000000 7.058333 2.699240 4.510366 2.649781 3.898485 5.662651 2.156175 3.171117 2.755590 1.093404 3.487625 4.627329 3.516923 2.161930 3.543538 2.815177 3.437542 3.844056 5.080511 3.606719 4.476263 5.004543 4.716646 5.414717 5.494557 3.771938 2.230576 1.748425 0.000000 7.782081 2.467737 5.311606 3.429696 4.063743 4.846273 2.130701 4.316001 3.870067 2.921984 1.090673 4.776004 5.677625 2.905685 4.181303 4.339736 4.793787 4.641623 4.245666 5.724933 4.742805 5.056011 6.480907 5.619839 6.414252 4.440882 4.397324 3.367763 3.865924 0.000000 8.002800 2.728629 4.000138 2.657411 3.082659 4.003500 2.160711 3.619228 3.799849 3.481286 1.090383 3.705803 5.024249 4.141140 3.053093 5.533588 5.739368 4.103631 3.062091 6.356245 5.726522 4.534760 6.903514 6.319502 6.868753 4.371503 4.582009 3.689051 4.289445 1.771779 0.000000 6.324993 3.317734 4.403830 3.027701 2.612714 3.130000 2.176796 4.368739 4.444635 2.707923 1.088790 4.961471 5.520105 3.180574 3.244613 4.293897 4.191235 3.053652 2.695683 4.852387 4.015742 3.306764 5.303542 4.539442 5.144213 5.270056 4.874767 2.538230 3.735606 1.763612 1.782366 0.000000 10.284423 2.794110 3.657190 2.731567 4.519660 6.217728 3.268721 2.171696 2.693461 4.699114 3.650581 1.092468 3.486349 5.688274 3.409373 7.106768 7.647665 5.737936 4.952244 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2.878469 5.739712 5.319437 5.465500 4.319276 3.773918 3.798030 0.000000 10.387936 4.052833 4.007427 3.439953 5.459701 7.671215 4.387839 2.142813 2.705034 4.840405 5.731126 2.832697 1.093529 6.049541 4.099153 6.927415 7.538391 6.111592 6.579939 7.393416 8.522127 7.419153 8.239532 9.273173 9.125927 2.894676 2.692733 5.347504 4.155672 6.316528 5.761168 6.390535 3.784473 2.595174 3.283023 1.772083 0.000000 9.481287 4.472409 2.503668 2.914089 4.327574 6.481466 4.286043 2.181009 3.480344 4.812334 5.447585 2.750084 1.089072 6.257192 2.971980 7.099934 7.365711 5.025554 5.404813 7.053736 8.218010 6.278764 7.633501 8.728862 8.442455 3.989099 3.657609 4.979716 4.316813 6.277220 5.363567 5.895261 3.783872 2.990863 2.613407 1.776872 1.768946 0.000000 6.584498 3.339645 6.197354 4.210044 4.642552 5.389381 2.781218 5.155603 4.472718 2.166355 2.691639 6.148970 6.129206 1.093486 4.975133 2.155092 2.770008 4.551895 5.169841 3.945362 2.902987 5.015819 4.915318 4.113910 4.961128 5.240379 4.433322 2.537527 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9.519441 4.653943 6.160243 5.531640 4.851095 5.051728 6.663197 4.953836 2.471568 3.623925 4.297688 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:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;4;5;6;2;3;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nCl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.2604,-1.2448,.496;-2.9457,1.6208,-.9659;-2.6478,-2.4305,.9608;-2.4445,-.3115,.1377;-.7103,-1.908,-.1538;.7919,-2.9901,-1.3764;-1.8289,.7546,-.7493;-3.7762,.1506,.662;-3.7318,1.6228,.2278;-.7094,1.4742,.0119;-1.406,.2467,-2.1217;-4.9144,-.5826,-.0585;-3.8844,.037,2.182;-.0858,2.6586,-.7292;-2.0207,-1.5598,.3611;1.1537,3.2013,.0141;2.2308,2.1496,.1588;.5246,-1.6418,.4188;-.4901,-2.7379,-1.2177;2.486,1.5345,1.3883;2.9414,1.705,-.9633;1.4325,-2.31,-.3531;3.4156,.5009,1.5059;3.8727,.6737,-.8703;4.094,.0816,.369;-4.7188,2.012,-.0163;-3.2722,2.2541,.9947;.0647,.7371,.2124;-1.088,1.8015,.984;-1.3865,1.0963,-2.8053;-2.1236,-.4846,-2.4946;-.4099,-.1924,-2.1013;-4.8593,-.4081,-1.1355;-5.8719,-.2032,.307;-4.8736,-1.6553,.1283;-3.002,.4621,2.6657;-4.7618,.6008,2.5107;-4.0028,-.997,2.5028;.2198,2.3568,-1.7348;-.8185,3.4622,-.8441;.8587,3.5612,1.0043;1.5472,4.0591,-.5398;.6266,-1.0399,1.3049;-1.2982,-3.1002,-1.8332;1.9412,1.8539,2.27;2.758,2.1622,-1.9299;2.5025,-2.347,-.229;3.5963,.0266,2.4623;4.4111,.3341,-1.7462; 0.3511283 0.1388819 0.1160233 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= 1.05D-06 NBF= 1199 NBsUse= 1197 1.00D-06 EigRej= 6.23D-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= 1336 1336 1336 1336 1336 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.78159181125 -1513.84949532917 -0.067903517920 -1513.84944282082 0.000052508353 -1513.84981370813 -0.000370887312 -1513.84985977553 -0.000046067402 -1513.84986415116 -0.000004375621 -1513.84986475002 -0.000000598863 -1513.84986478587 -0.000000035850 -1513.84986479198 -0.000000006116 -1513.84986479196 0.000000000022 -1513.84986479228 -0.000000000313 -1513.84986479261 -0.000000000330 -1513.84986479 12 1.507788781963e+03 -8.518548920219e+03 3.009736374579e+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. PT67012S Wed Dec 1 17:57:23 2021 -101.55467 -19.14312 -19.11499 -14.38008 -14.36264 -14.30820 -10.32654 -10.27799 -10.23474 -10.23091 -10.22749 -10.21662 -10.20388 -10.18858 -10.18404 -10.18348 -10.18310 -10.17754 -10.17745 -10.16612 -10.16265 -10.16084 -10.15918 -10.15636 -10.15458 -9.46950 -7.23313 -7.22484 -7.22451 -1.08369 -1.06506 -1.01775 -0.94157 -0.89130 -0.88493 -0.84427 -0.82377 -0.79361 -0.76381 -0.75691 -0.75446 -0.72903 -0.69395 -0.68849 -0.67768 -0.67368 -0.63393 -0.62082 -0.60994 -0.60293 -0.58244 -0.56927 -0.56286 -0.53458 -0.50850 -0.50131 -0.48873 -0.48326 -0.47262 -0.46511 -0.46090 -0.45780 -0.45238 -0.44741 -0.43976 -0.43811 -0.43093 -0.42903 -0.42150 -0.41592 -0.41078 -0.40917 -0.40386 -0.39610 -0.38847 -0.38149 -0.37888 -0.37328 -0.37304 -0.36719 -0.35583 -0.35419 -0.35028 -0.33568 -0.32944 -0.32798 -0.32473 -0.31932 -0.31248 -0.29399 -0.28492 -0.27883 -0.26849 -0.26601 -0.24496 -0.24190 -0.02595 -0.02263 -0.01424 0.00098 0.00448 0.00656 0.01176 0.01593 0.01844 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0.35263 0.35509 0.36036 0.36136 0.36804 0.37084 0.37438 0.37709 0.38057 0.38569 0.39012 0.39275 0.39567 0.39813 0.40422 0.40547 0.40993 0.41279 0.41642 0.42074 0.42517 0.42876 0.43012 0.43729 0.43885 0.44408 0.44703 0.45113 0.45207 0.45494 0.45936 0.46126 0.46750 0.47201 0.47486 0.47705 0.47940 0.48079 0.48414 0.48754 0.49145 0.49473 0.49628 0.50037 0.50508 0.51130 0.51436 0.51844 0.52295 0.52691 0.52861 0.53174 0.53246 0.53445 0.54007 0.54334 0.54626 0.54932 0.55081 0.55620 0.55833 0.56280 0.56528 0.56971 0.57175 0.57415 0.57815 0.58235 0.58602 0.58928 0.59275 0.59428 0.59663 0.59924 0.60224 0.60561 0.60692 0.60976 0.61135 0.61828 0.62178 0.62565 0.62690 0.62994 0.63152 0.63300 0.63736 0.63953 0.64149 0.64526 0.64554 0.65202 0.66077 0.66225 0.66787 0.66976 0.67545 0.67889 0.68506 0.68560 0.68881 0.69682 0.70030 0.70351 0.70425 0.70819 0.71078 0.71451 0.72081 0.72137 0.72647 0.72874 0.73529 0.73904 0.74149 0.74512 0.74740 0.75635 0.75822 0.76330 0.76746 0.77086 0.77248 0.78236 0.78486 0.78584 0.78975 0.79366 0.79696 0.80068 0.81010 0.81324 0.81460 0.81951 0.82364 0.82611 0.83063 0.83595 0.83674 0.84297 0.84450 0.84917 0.85497 0.85789 0.86133 0.87328 0.87880 0.87985 0.88288 0.88760 0.89577 0.89942 0.90402 0.90932 0.91432 0.92221 0.92444 0.92700 0.93375 0.93486 0.94109 0.94322 0.95385 0.95771 0.96181 0.96510 0.97919 0.98239 0.98387 0.98713 0.99148 0.99695 1.00129 1.00694 1.01149 1.01905 1.02558 1.02730 1.03127 1.03815 1.04333 1.04795 1.05207 1.05733 1.06310 1.06902 1.07140 1.07381 1.08085 1.08152 1.08611 1.08948 1.09601 1.10107 1.10235 1.11306 1.11540 1.12114 1.12712 1.12776 1.13528 1.13894 1.14438 1.15029 1.15299 1.15547 1.15852 1.16488 1.16841 1.17015 1.17600 1.18126 1.18322 1.18639 1.19057 1.19422 1.19623 1.20498 1.20986 1.21155 1.21990 1.22312 1.22647 1.23502 1.23775 1.23923 1.24338 1.24505 1.25001 1.25409 1.25560 1.25910 1.26297 1.26899 1.27176 1.27475 1.27753 1.28142 1.28587 1.28990 1.29236 1.29402 1.29999 1.30594 1.30688 1.31360 1.31965 1.32296 1.32556 1.32746 1.33786 1.33846 1.33920 1.34037 1.35385 1.36053 1.36822 1.36964 1.37565 1.37878 1.38214 1.38599 1.39190 1.39394 1.39584 1.40306 1.40437 1.40796 1.41098 1.41476 1.41778 1.42426 1.42584 1.42890 1.43327 1.44316 1.44497 1.45066 1.45712 1.45764 1.46448 1.47028 1.47186 1.47463 1.48268 1.48797 1.48967 1.49705 1.49995 1.50840 1.51388 1.51464 1.51827 1.52123 1.52571 1.53540 1.54115 1.54441 1.55054 1.55479 1.55799 1.56248 1.56529 1.56885 1.57476 1.58017 1.58282 1.59109 1.59416 1.59684 1.60004 1.60284 1.61396 1.62055 1.63241 1.63295 1.64131 1.64462 1.65551 1.65759 1.66137 1.66762 1.67607 1.68057 1.68703 1.69878 1.70595 1.71374 1.71474 1.71985 1.72650 1.72999 1.73246 1.74147 1.74696 1.75588 1.76303 1.76887 1.77708 1.78288 1.79461 1.79813 1.80512 1.81175 1.81694 1.82113 1.83108 1.84127 1.84828 1.85774 1.87188 1.87704 1.88457 1.89147 1.89616 1.89670 1.90935 1.91150 1.92277 1.93043 1.93646 1.94959 1.95443 1.95788 1.96747 1.97377 1.97716 1.98258 1.99224 1.99633 2.00731 2.00927 2.01158 2.02017 2.02634 2.03156 2.03330 2.03899 2.05516 2.05979 2.06584 2.07499 2.07915 2.08478 2.09865 2.10031 2.10799 2.11250 2.12061 2.12241 2.12749 2.13672 2.14390 2.15059 2.16413 2.16799 2.17083 2.17683 2.18792 2.19143 2.19952 2.20611 2.21474 2.22142 2.22470 2.22872 2.23907 2.24689 2.25187 2.26285 2.26695 2.27875 2.29120 2.30240 2.30577 2.31052 2.32108 2.32857 2.34174 2.35111 2.35396 2.36469 2.38130 2.39520 2.40096 2.41283 2.41841 2.42245 2.43324 2.43495 2.44653 2.45709 2.46709 2.47638 2.48604 2.49252 2.50091 2.50651 2.52080 2.53178 2.54516 2.55521 2.56467 2.58313 2.58644 2.59950 2.60842 2.63355 2.63964 2.65287 2.66123 2.67184 2.68052 2.68272 2.70714 2.72444 2.74442 2.74952 2.75586 2.76491 2.77757 2.78399 2.79839 2.80593 2.81781 2.82223 2.83112 2.84140 2.84623 2.85567 2.86080 2.87013 2.87203 2.88699 2.89705 2.89967 2.90075 2.91083 2.92039 2.92234 2.92673 2.93324 2.93734 2.94109 2.94677 2.95121 2.95791 2.97131 2.97377 2.98103 2.98552 2.99524 3.00360 3.00760 3.01092 3.01678 3.02249 3.02825 3.03128 3.04240 3.04811 3.05286 3.06180 3.06477 3.07508 3.07874 3.08653 3.09031 3.09517 3.09677 3.11649 3.12081 3.12363 3.13169 3.13614 3.14704 3.14975 3.15885 3.16726 3.17798 3.18093 3.18723 3.19612 3.20181 3.20487 3.21123 3.21279 3.22106 3.23422 3.24100 3.24304 3.24899 3.25623 3.26238 3.26645 3.27650 3.28126 3.29023 3.29057 3.29456 3.29997 3.30531 3.31008 3.31423 3.31996 3.32749 3.33151 3.33307 3.34531 3.34636 3.35256 3.36881 3.37509 3.37834 3.39203 3.39354 3.40106 3.40424 3.40777 3.42110 3.42404 3.42723 3.42989 3.43947 3.44356 3.45638 3.46083 3.47417 3.47668 3.48711 3.48871 3.50467 3.50587 3.51645 3.51864 3.52008 3.52802 3.53981 3.54867 3.56264 3.56917 3.57478 3.58882 3.59631 3.60367 3.61643 3.62579 3.62983 3.64372 3.64803 3.65520 3.65863 3.66422 3.67516 3.68849 3.69439 3.70457 3.71635 3.72639 3.72785 3.73329 3.74980 3.75566 3.76326 3.78338 3.78516 3.78936 3.79711 3.80453 3.81357 3.82190 3.83018 3.84008 3.84605 3.85176 3.85477 3.87149 3.88028 3.88960 3.89820 3.91097 3.91814 3.92663 3.93889 3.94816 3.96089 3.97465 3.98682 3.99187 3.99950 4.00972 4.01281 4.01599 4.02541 4.03111 4.04297 4.04899 4.06566 4.06911 4.07750 4.08261 4.09107 4.09854 4.10969 4.12845 4.13489 4.16106 4.16996 4.17817 4.18545 4.19924 4.21789 4.21892 4.22825 4.23751 4.23996 4.25617 4.27673 4.28520 4.29250 4.29880 4.30226 4.31000 4.31923 4.33123 4.34288 4.34718 4.34862 4.35904 4.36666 4.37685 4.38064 4.38694 4.39158 4.39407 4.40311 4.41250 4.41874 4.42182 4.42727 4.43463 4.44640 4.45338 4.45648 4.46589 4.47112 4.47737 4.47897 4.48399 4.48969 4.50042 4.50651 4.52615 4.53311 4.53577 4.55021 4.55805 4.56201 4.56658 4.57466 4.57534 4.58355 4.59510 4.60010 4.60890 4.61306 4.62530 4.63347 4.64089 4.64759 4.65474 4.66263 4.67233 4.68486 4.69927 4.70851 4.71646 4.72629 4.72826 4.74051 4.75082 4.75831 4.76904 4.77600 4.78605 4.79103 4.79449 4.81481 4.81935 4.82703 4.83841 4.83976 4.85287 4.86909 4.87587 4.88695 4.90290 4.91345 4.94260 4.95324 4.97045 4.97608 4.98275 4.99764 4.99910 5.03483 5.05125 5.05644 5.09187 5.10234 5.12704 5.14650 5.16356 5.17299 5.18962 5.20376 5.21701 5.28370 5.29182 5.30292 5.31996 5.36683 5.37737 5.42438 5.43870 5.44472 5.45673 5.46337 5.48399 5.52128 5.53530 5.54036 5.55184 5.58002 5.59936 5.61492 5.61968 5.65267 5.66567 5.67107 5.70663 5.72722 5.75768 5.78498 5.79956 5.81069 5.82144 5.83240 5.83686 5.84896 5.85984 5.86303 5.88594 5.88914 5.89130 5.90537 5.91605 5.92328 5.94148 5.96144 5.97214 5.97979 6.00589 6.02162 6.05216 6.08811 6.12071 6.19303 6.21176 6.30610 6.31137 6.45362 6.49530 6.55989 6.59228 6.64834 6.83826 7.03627 7.11321 7.13799 7.15417 7.18647 7.20033 7.21025 7.23525 7.24488 7.25872 7.26790 7.28411 7.30265 7.31367 7.32100 7.32720 7.33712 7.34155 7.34917 7.35887 7.37105 7.37659 7.38297 7.39112 7.40964 7.41189 7.42032 7.43064 7.43903 7.45109 7.45916 7.46191 7.48314 7.49588 7.51576 7.54685 7.55734 7.59435 7.60531 7.61708 7.62287 7.62838 7.63680 7.65547 7.66725 7.68672 7.72825 7.74464 7.75817 7.79479 7.81041 7.82280 7.84539 7.85448 7.86128 7.86586 7.88277 7.89234 7.90486 7.93633 7.95109 7.96736 7.97242 8.01174 8.02443 8.03589 8.05633 8.06469 8.07061 8.12090 8.14561 8.17035 8.17826 8.19187 8.23759 8.28355 8.28999 8.30004 8.31335 8.33596 8.37139 8.39666 8.41766 8.43149 8.44237 8.46497 8.46972 8.50543 8.52698 8.59872 8.69247 8.70668 8.79755 8.85663 8.86339 9.37419 10.06524 10.44390 10.53955 10.60395 10.64109 10.65641 10.67715 10.69281 10.80697 10.99326 11.09109 11.09456 11.18268 11.44783 11.51673 11.92905 14.44826 14.48799 14.51879 14.56944 14.64274 14.67932 14.85943 14.95234 15.11710 15.17497 24.01724 24.32879 24.34815 24.43345 24.44607 24.47891 24.50566 24.52233 24.54250 24.55811 24.58652 24.96329 24.96889 25.06402 25.25811 25.36932 25.40579 25.57213 25.78763 26.23279 27.05963 28.23892 36.18812 36.27778 36.33805 50.34422 50.48640 216.08613 1-A. Mulliken charges: 1 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 Cl O O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.653059 -0.751415 -0.816367 0.018541 -0.633788 -0.997468 0.672541 -0.563492 0.250668 -0.688653 -0.558630 -0.336605 -0.336573 -0.168580 1.077821 -0.549266 1.201270 0.246241 0.397556 -0.381188 -0.681328 -0.208687 -1.004657 -0.888658 1.908141 0.158365 0.181887 0.414741 0.167286 0.178229 0.169682 0.194482 0.175577 0.167450 0.173484 0.178197 0.166874 0.176203 0.177793 0.140182 0.146295 0.146396 0.228498 0.222120 0.151614 0.154027 0.253842 0.161458 0.160952 -0.00000 -4.3327 9.3834 1.5644 10.4531 -163.7003 -177.8208 -152.8651 -1.4223 -0.3379 2.6604 1.0951 -13.0254 11.9303 -1.4223 -0.3379 2.6604 -174.0115 94.5016 11.4479 -8.0911 46.6248 -3.4634 4.0652 22.3909 6.7654 -48.2663 -8733.5014 -3278.8379 -1185.4971 -176.5745 -169.1339 -37.5354 -42.9040 33.6622 -31.7146 -2046.8906 -1591.0466 -753.6481 61.8570 57.2116 30.0826 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-DEPAZ08 PAULAPLA 2021-12-01T00:00:00.000 0 Single Point oxpoconazole CONF59water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1513.8498648 RMSD=2.759e-09 Dipole=1.9259995,3.6279446,-0.2043107 Quadrupole=0.8911354,-8.8891969,7.9980616,0.2397587,0.0007618,-4.4389864 PG=C01 [X(C19H24Cl1N3O2)] 0 -5.2504977436 -0.8157526225 -0.3849635277 0 3.1904448717 1.305203426 1.0082134705 0 2.5286680607 -2.4161377053 -1.4264266354 0 2.5086954523 -0.4220062568 -0.316523487 0 0.683238941 -1.9323880984 -0.1498629514 0 -0.8341385145 -3.0767362813 0.9948066691 0 2.0080298727 0.5482588492 0.7371678667 0 3.8444806341 0.0239953893 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