Gaussian 16 GINC-CIBELES2-325 PAULAPLA Optimization oxpoconazole CONF9 gas EM64L-G16RevC.01 29-Nov-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 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:-5.2239,-.8066,-.8776;3.3172,1.4178,1.0133;1.4561,-1.3112,-1.8903;2.4176,-.3374,-.0753;.4495,-1.6128,.1197;-1.573,-2.3037,.6616;2.2632,.4982,1.1534;3.6768,-.002,-.7743;4.3668,.7683,.3509;.9558,1.2867,1.2042;2.4583,-.2861,2.4513;4.4614,-1.2509,-1.1518;3.4853,.9123,-1.9853;.7115,2.2367,.0402;1.4713,-1.0681,-.7092;-.6386,2.9568,.1431;-1.8102,2.0463,-.0963;.6042,-2.5057,1.1576;-.8879,-1.5617,-.1514;-2.2136,1.7479,-1.3953;-2.4956,1.4431,.9531;-.6552,-2.9095,1.473;-3.264,.8791,-1.6442;-3.5398,.5609,.7243;-3.9219,.2858,-.5774;4.9162,.0905,1.0196;5.0668,1.5172,-.0209;.9751,1.8643,2.1342;.1254,.5876,1.3125;2.6711,.418,3.2558;3.2913,-.9868,2.3851;1.5675,-.8437,2.7286;3.9934,-1.7928,-1.9707;4.5585,-1.9259,-.3004;5.4662,-.9718,-1.4733;4.4618,1.1596,-2.4058;2.8981,.4348,-2.7644;3.0004,1.8477,-1.7073;1.5067,2.9835,.0109;.7516,1.7027,-.9137;-.6574,3.7683,-.5881;-.7262,3.4309,1.1248;1.5703,-2.7961,1.5298;-1.2878,-.9418,-.9393;-1.7014,2.2052,-2.2339;-2.2078,1.6587,1.9753;-.95,-3.6144,2.2339;-3.5684,.6628,-2.6591;-4.0447,.0823,1.5511; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2922251/Gau-1310.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2922251/" chk=/home/paulapla/almacen/ADAMA/censo_results/oxpoconazole/gas/CONF9/opt-b3lyp #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 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=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 CONF9 gas 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 1.7259 1.4058 1.4008 1.206 1.4939 1.4788 1.3532 1.4241 1.3778 1.3656 1.2965 1.3667 1.5276 1.5289 1.5283 1.5224 1.5293 1.0993 1.0905 1.5223 1.0949 1.0909 1.0901 1.0905 1.0869 1.0878 1.0909 1.0913 1.0916 1.0862 1.0897 1.5335 1.0913 1.0939 1.503 1.0925 1.0936 1.3925 1.391 1.3596 1.0753 1.0793 1.3857 1.0839 1.386 1.0836 1.0783 1.3867 1.0814 1.3843 1.0805 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 107.7929 110.4865 127.9511 119.7679 127.2861 124.9494 106.4864 105.7301 101.9112 107.8969 108.9336 113.8637 113.459 110.2279 98.6672 111.7138 113.7808 111.3054 109.7715 111.0152 104.0972 111.8822 108.8909 111.2724 112.6394 108.0615 115.7261 106.5885 108.9007 108.8513 110.7115 105.4983 108.6675 112.0578 112.0348 108.0987 107.6434 108.1734 111.938 111.0988 109.7392 108.5154 107.5684 107.8305 109.1719 111.893 111.5261 107.8689 107.5666 108.6551 112.5188 109.3053 110.8707 108.7848 108.6638 106.4979 125.201 118.9415 115.827 113.0268 108.6007 109.5324 109.2635 110.0687 106.1025 120.276 121.7771 117.9137 105.2625 122.4551 132.198 111.8126 121.9585 126.2055 121.4313 119.6398 118.9284 121.5135 119.6404 118.8451 110.6518 121.6716 127.6713 119.3217 120.4896 120.1886 119.3208 120.509 120.1664 119.6676 119.8389 120.4933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -32.1512 -152.324 88.0132 43.5562 -76.707 163.915 8.6513 124.5475 -108.287 -155.8273 -39.931 87.2344 15.2252 132.3746 -100.9487 -178.8437 -61.6943 64.9824 150.8064 -31.2341 -12.4087 165.5509 116.9307 -61.1642 -48.3786 133.5266 -169.1424 7.8922 -1.6623 175.3723 170.3629 -11.2968 2.51 -179.1498 -2.2293 179.516 1.1124 -178.1114 54.526 -66.6571 179.971 -57.8093 -178.9923 67.6357 173.3668 52.1838 -61.1882 48.0337 -71.3528 166.8413 160.7846 41.3981 -80.4078 -70.172 170.4414 48.6356 -34.1921 86.481 -151.9948 -151.6532 -30.98 90.5441 85.033 -154.2938 -32.7696 72.318 -49.1724 -168.3254 -178.4491 60.0605 -59.0925 -55.8485 -177.3389 63.5081 176.6011 -64.0696 57.8742 67.1264 -173.5443 -51.6005 -56.3577 62.9716 -175.0846 178.23 -60.7994 56.3035 -61.8111 59.1595 176.2624 53.7172 174.6877 -68.2094 -70.7043 167.8778 52.4162 168.0275 46.6096 -68.8519 52.465 -68.9529 175.5856 -82.3742 95.4863 38.6688 -143.4707 154.8029 -27.3366 177.9738 -2.2875 0.032 179.7707 -177.2723 2.349 0.6368 -179.7419 0.3849 179.5502 -176.2369 2.9284 -0.4831 179.6272 179.7764 -0.1133 -0.8407 178.4507 179.5351 -1.1735 -179.5568 0.2785 0.3332 -179.8315 -179.7952 0.3698 0.9109 -178.9241 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2531.4867428333 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= 1.02D-06 NBF= 702 NBsUse= 701 1.00D-06 EigRej= 8.23D-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) 0.00218 0.00284 0.00372 0.00398 0.00416 0.00534 0.00586 0.00925 0.01198 0.01613 0.01695 0.01836 0.01886 0.02215 0.02235 0.02265 0.02269 0.02271 0.02281 0.02288 0.02305 0.02399 0.02474 0.02479 0.02530 0.03191 0.03346 0.03568 0.04075 0.04203 0.04586 0.04768 0.04899 0.04981 0.05054 0.05422 0.05577 0.05619 0.05633 0.05729 0.05733 0.05793 0.05861 0.05891 0.07438 0.08225 0.08589 0.08835 0.09302 0.09416 0.09566 0.10453 0.11251 0.12367 0.12616 0.12920 0.13669 0.15005 0.15924 0.15957 0.15981 0.15983 0.15999 0.16000 0.16000 0.16001 0.16005 0.16011 0.16013 0.16038 0.16067 0.16081 0.16167 0.18056 0.18652 0.19731 0.21560 0.21979 0.22061 0.22622 0.23330 0.23692 0.23855 0.24660 0.24971 0.25023 0.25713 0.26142 0.27125 0.28874 0.29416 0.29752 0.30103 0.30417 0.31006 0.31462 0.32191 0.33557 0.33723 0.33875 0.34269 0.34405 0.34516 0.34536 0.34641 0.34675 0.34711 0.34737 0.34754 0.34806 0.34817 0.35149 0.35185 0.35237 0.35519 0.35564 0.35665 0.35822 0.35919 0.36133 0.36303 0.36588 0.37103 0.39783 0.41073 0.42529 0.43215 0.43371 0.44723 0.46797 0.47104 0.47733 0.48125 0.49062 0.50402 0.51503 0.53475 0.63715 0.66423 0.70007 1.02409 -5.42866059e-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 3.32007 2.69724 2.68609 2.29636 2.85797 2.83180 2.57009 2.72241 2.62748 2.60348 2.47200 2.61016 2.89616 2.89638 2.90197 2.89054 2.90476 2.07461 2.05907 2.88975 2.06963 2.06207 2.06279 2.06230 2.05635 2.05969 2.06532 2.06650 2.06670 2.05642 2.06064 2.91609 2.06456 2.06742 2.85674 2.06801 2.06955 2.64549 2.64110 2.58258 2.03187 2.03711 2.63107 2.05106 2.63284 2.05021 2.03883 2.63177 2.04583 2.62615 2.04411 1.88092 1.92715 2.23444 2.08834 2.21862 2.18396 1.85817 1.84552 1.77603 1.87940 1.89839 1.98336 1.97673 1.93868 1.72592 1.93761 1.96802 1.95874 1.91892 1.94475 1.81850 1.94001 1.88641 1.94587 1.96680 1.90449 2.00690 1.85429 1.89458 1.90683 1.93482 1.85922 1.88335 1.94125 1.94594 1.89721 1.89626 1.89873 1.93371 1.93389 1.91333 1.89977 1.89028 1.89183 1.90367 1.93513 1.93081 1.89688 1.88903 1.90741 1.97089 1.89796 1.92286 1.90981 1.89446 1.86490 2.18420 2.07918 2.01918 1.97252 1.89402 1.91152 1.90349 1.91951 1.85914 2.09624 2.12605 2.06018 1.83990 2.12495 2.31725 1.94954 2.12266 2.21044 2.11885 2.08718 2.07715 2.11980 2.08753 2.07583 1.93054 2.12119 2.23139 2.07859 2.10950 2.09509 2.07907 2.10958 2.09435 2.08484 2.08850 2.10984 -0.55079 -2.64083 1.53985 0.75822 -1.33969 2.85393 0.14030 2.15533 -1.89414 -2.72194 -0.70691 1.52681 0.27623 2.33661 -1.75021 -3.11798 -1.05761 1.13876 2.64837 -0.53169 -0.19130 2.91183 2.00957 -1.09601 -0.87491 2.30269 -2.95318 0.14433 -0.03017 3.06734 2.97477 -0.19977 0.04622 -3.12832 -0.04157 3.13499 0.02136 -3.10845 0.96146 -1.14999 3.13964 -0.99160 -3.10305 1.18659 3.03840 0.92695 -1.06660 0.86676 -1.21270 2.94780 2.82773 0.74827 -1.37441 -1.19875 3.00498 0.88230 -0.60217 1.49180 -2.64283 -2.64652 -0.55255 1.59600 1.46166 -2.72756 -0.57900 1.22220 -0.88838 -2.97569 3.13547 1.02488 -1.06243 -0.98706 -3.09765 1.09822 3.14020 -1.05481 1.06431 1.23258 -2.96243 -0.84331 -0.95047 1.13770 -3.02636 3.09914 -1.06076 0.97769 -1.10156 1.02173 3.06018 0.94216 3.06545 -1.17928 -1.26077 2.90883 0.88584 2.90582 0.79224 -1.23076 0.87664 -1.23695 3.02324 -1.41452 1.68588 0.69369 -2.48909 2.72651 -0.45628 3.10375 -0.03964 0.00181 -3.14158 -3.09588 0.03757 0.00534 3.13879 0.00627 3.13515 -3.08425 0.04463 -0.00679 3.13813 3.13659 -0.00168 -0.00734 3.11405 -3.14084 -0.01945 -3.13462 0.00475 0.00367 -3.14014 3.14154 0.00218 0.01997 -3.11939 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 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0.00004 0.00005 0.00004 0.00006 0.00007 -0.00025 -0.00024 -0.00030 -0.00029 -0.00029 -0.00028 0.00001 -0.00002 -0.00000 -0.00003 -0.00001 0.00003 0.00000 0.00004 -0.00014 -0.00003 -0.00002 0.00008 -0.00000 -0.00002 0.00003 0.00001 -0.00000 0.00000 -0.00004 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00000 0.00000 -0.00001 -0.00001 3.32009 2.69724 2.68611 2.29636 2.85796 2.83180 2.57006 2.72242 2.62748 2.60348 2.47199 2.61016 2.89616 2.89636 2.90194 2.89053 2.90476 2.07461 2.05906 2.88974 2.06963 2.06207 2.06279 2.06230 2.05634 2.05969 2.06532 2.06650 2.06670 2.05642 2.06064 2.91609 2.06456 2.06742 2.85674 2.06801 2.06954 2.64548 2.64110 2.58257 2.03187 2.03711 2.63108 2.05105 2.63283 2.05020 2.03883 2.63175 2.04583 2.62614 2.04411 1.88091 1.92715 2.23444 2.08833 2.21860 2.18396 1.85818 1.84551 1.77603 1.87939 1.89838 1.98336 1.97673 1.93870 1.72591 1.93760 1.96799 1.95875 1.91894 1.94478 1.81850 1.94001 1.88639 1.94589 1.96679 1.90450 2.00688 1.85428 1.89458 1.90684 1.93483 1.85923 1.88335 1.94125 1.94593 1.89722 1.89625 1.89874 1.93371 1.93389 1.91332 1.89978 1.89028 1.89183 1.90368 1.93512 1.93080 1.89688 1.88904 1.90742 1.97094 1.89794 1.92287 1.90977 1.89445 1.86491 2.18421 2.07918 2.01916 1.97254 1.89398 1.91153 1.90348 1.91952 1.85915 2.09625 2.12604 2.06019 1.83989 2.12495 2.31726 1.94954 2.12267 2.21043 2.11885 2.08718 2.07715 2.11980 2.08752 2.07583 1.93055 2.12118 2.23139 2.07858 2.10950 2.09510 2.07906 2.10959 2.09435 2.08483 2.08849 2.10986 -0.55080 -2.64083 1.53983 0.75825 -1.33968 2.85394 0.14029 2.15531 -1.89413 -2.72193 -0.70692 1.52683 0.27626 2.33664 -1.75019 -3.11796 -1.05759 1.13877 2.64848 -0.53163 -0.19118 2.91190 2.00934 -1.09620 -0.87504 2.30260 -2.95299 0.14442 -0.03007 3.06734 2.97465 -0.19992 0.04619 -3.12838 -0.04162 3.13498 0.02148 -3.10843 0.96162 -1.14982 3.13980 -0.99144 -3.10288 1.18675 3.03855 0.92711 -1.06645 0.86681 -1.21265 2.94785 2.82777 0.74831 -1.37438 -1.19869 3.00504 0.88235 -0.60220 1.49178 -2.64283 -2.64653 -0.55256 1.59602 1.46159 -2.72761 -0.57904 1.22215 -0.88845 -2.97576 3.13539 1.02480 -1.06251 -0.98708 -3.09768 1.09819 3.14021 -1.05480 1.06432 1.23261 -2.96240 -0.84328 -0.95048 1.13769 -3.02638 3.09915 -1.06078 0.97768 -1.10156 1.02170 3.06015 0.94218 3.06544 -1.17929 -1.26077 2.90885 0.88586 2.90584 0.79228 -1.23071 0.87667 -1.23689 3.02331 -1.41477 1.68564 0.69339 -2.48938 2.72622 -0.45655 3.10376 -0.03966 0.00181 3.14158 -3.09588 0.03760 0.00535 3.13883 0.00613 3.13512 -3.08428 0.04471 -0.00679 3.13811 3.13662 -0.00166 -0.00734 3.11405 -3.14089 -0.01949 -3.13462 0.00475 0.00369 -3.14012 3.14154 0.00218 0.01997 -3.11940 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.000959 0.000189 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.168519e-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 1.7569 1.4273 1.4214 1.2152 1.5124 1.4985 1.36 1.4406 1.3904 1.3777 1.3081 1.3812 1.5326 1.5327 1.5357 1.5296 1.5371 1.0978 1.0896 1.5292 1.0952 1.0912 1.0916 1.0913 1.0882 1.0899 1.0929 1.0935 1.0936 1.0882 1.0904 1.5431 1.0925 1.094 1.5117 1.0943 1.0952 1.3999 1.3976 1.3666 1.0752 1.078 1.3923 1.0854 1.3932 1.0849 1.0789 1.3927 1.0826 1.3897 1.0817 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 107.769 110.4177 128.0238 119.6532 127.1177 125.1319 106.4653 105.7406 101.7591 107.6815 108.7699 113.6381 113.2585 111.078 98.8881 111.0171 112.7591 112.2275 109.946 111.4262 104.1926 111.1546 108.0835 111.4902 112.6894 109.1194 114.987 106.2428 108.5514 109.2535 110.8568 106.5254 107.9078 111.2256 111.4943 108.7024 108.6475 108.7892 110.7936 110.8035 109.6256 108.8488 108.3052 108.3937 109.0725 110.8748 110.6271 108.6832 108.2336 109.2866 112.9235 108.7452 110.1715 109.4239 108.5448 106.851 125.1455 119.1283 115.6904 113.0172 108.5195 109.5218 109.0619 109.98 106.5207 120.1059 121.8139 118.0397 105.4183 121.7508 132.7687 111.7006 121.6197 126.649 121.401 119.5867 119.0122 121.4557 119.6065 118.9362 110.6115 121.5354 127.849 119.0945 120.8656 120.0397 119.1221 120.8702 119.9976 119.4524 119.6625 120.885 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -31.5579 -151.3082 88.227 43.4429 -76.7587 163.518 8.0386 123.4911 -108.5263 -155.9556 -40.5032 87.4795 15.827 133.8778 -100.2795 -178.6473 -60.5965 65.2463 151.7407 -30.4633 -10.9605 166.8354 115.1401 -62.7968 -50.1288 131.9343 -169.2045 8.2697 -1.7288 175.7454 170.4417 -11.4459 2.6482 -179.2394 -2.3817 179.6218 1.224 -178.1012 55.0876 -65.8896 179.8883 -56.8144 -177.7916 67.9863 174.0875 53.1103 -61.1118 49.6615 -69.4826 168.8964 162.017 42.8729 -78.7481 -68.683 172.1729 50.5519 -34.5016 85.4739 -151.4231 -151.6343 -31.6588 91.4442 83.747 -156.2775 -33.1745 70.0272 -50.9007 -170.4947 179.649 58.7211 -60.8729 -56.5545 -177.4824 62.9236 179.92 -60.4363 60.9805 70.6216 -169.7348 -48.3179 -54.458 65.1856 -173.3975 177.5674 -60.7772 56.0175 -63.1149 58.5405 175.3352 53.9819 175.6374 -67.5679 -72.2367 166.6638 50.7546 166.4915 45.3921 -70.5171 50.2275 -70.8719 173.2189 -81.0459 96.594 39.7458 -142.6144 156.2175 -26.1427 177.8317 -2.2714 0.104 180.0008 -177.3806 2.1528 0.3061 179.8395 0.3592 179.6308 -176.7147 2.5569 -0.3889 179.8014 179.7136 -0.096 -0.4206 178.4219 -179.957 -1.1146 -179.6007 0.2721 0.2105 -179.9167 179.9972 0.1247 1.1445 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0690591157 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:-5.2239,-.8066,-.8776;3.3172,1.4178,1.0133;1.4561,-1.3112,-1.8903;2.4176,-.3374,-.0753;.4495,-1.6128,.1197;-1.573,-2.3037,.6616;2.2632,.4982,1.1534;3.6768,-.002,-.7744;4.3668,.7683,.3509;.9558,1.2867,1.2042;2.4583,-.2861,2.4513;4.4614,-1.2509,-1.1518;3.4853,.9123,-1.9853;.7115,2.2367,.0402;1.4713,-1.0681,-.7092;-.6386,2.9568,.1431;-1.8103,2.0463,-.0963;.6042,-2.5057,1.1576;-.8879,-1.5617,-.1514;-2.2136,1.7479,-1.3953;-2.4956,1.4431,.9531;-.6552,-2.9095,1.473;-3.264,.8791,-1.6442;-3.5398,.5609,.7243;-3.9219,.2858,-.5774;4.9162,.0905,1.0197;5.0668,1.5172,-.0209;.9751,1.8643,2.1342;.1254,.5876,1.3125;2.6711,.418,3.2558;3.2913,-.9868,2.3851;1.5675,-.8437,2.7286;3.9934,-1.7928,-1.9707;4.5585,-1.9259,-.3004;5.4662,-.9718,-1.4733;4.4618,1.1596,-2.4058;2.8981,.4348,-2.7644;3.0004,1.8477,-1.7073;1.5067,2.9835,.0109;.7515,1.7027,-.9137;-.6574,3.7683,-.5881;-.7262,3.4309,1.1248;1.5703,-2.7961,1.5298;-1.2878,-.9418,-.9393;-1.7014,2.2052,-2.2339;-2.2078,1.6587,1.9753;-.95,-3.6144,2.2339;-3.5684,.6628,-2.6591;-4.0447,.0823,1.5511; 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4.456041 6.757536 7.042879 5.206781 3.307677 4.757480 2.718934 2.153665 6.259524 4.374914 1.085372 3.385826 6.440760 2.140645 3.868478 3.380933 7.624095 7.083366 5.168110 4.339596 7.250869 7.507766 6.710208 6.803850 7.670056 7.750468 6.093348 4.729500 4.660800 3.976580 2.809346 2.513169 3.722106 7.061247 3.407293 0.000000 4.866895 5.700725 6.124357 5.492572 4.630167 4.203722 4.765952 6.761821 6.922674 3.341512 5.198897 7.978612 6.966320 3.583434 5.341469 2.752088 2.151415 5.162017 4.043502 3.385910 1.084922 4.901807 3.867591 2.140294 3.378180 7.458295 7.617327 3.301016 2.715059 5.306876 6.241134 4.735300 8.111277 8.077645 8.880764 8.006852 6.969362 6.379891 4.452754 4.144644 3.671686 2.466066 5.951217 3.926615 4.288817 0.000000 6.097614 6.770838 5.337108 5.275076 3.249305 2.151907 5.368295 6.660963 7.213924 5.397701 4.815937 6.871523 7.655821 6.499053 4.617003 6.947485 6.239995 2.200269 3.168133 6.657526 5.513406 1.078905 6.444239 5.233714 5.741444 7.112242 8.290556 5.863368 4.468462 5.552913 5.077545 3.805794 6.759524 6.376414 7.941452 8.624070 7.477918 7.856365 7.412912 6.415057 7.958387 7.166246 2.759713 4.184218 7.423679 5.493592 0.000000 2.860568 7.851673 5.384356 6.565536 5.380667 4.927636 6.983229 7.458997 8.467261 6.021666 8.003966 8.297291 6.971364 5.310750 5.632308 4.680741 3.417462 6.503039 4.294581 2.158038 3.865304 6.242795 1.082606 3.398229 2.149674 9.246919 9.027701 6.779690 5.484364 8.642069 8.706762 7.653642 7.820730 8.790916 9.139002 7.900485 6.264677 6.692481 6.191690 4.761632 4.758776 5.509629 7.484350 3.265924 2.474190 4.950154 7.073271 0.000000 2.861542 7.600099 6.654169 6.736936 5.050411 3.556864 6.421735 8.125551 8.622545 5.234873 6.716675 9.079319 8.349166 5.476604 6.107546 4.698981 3.415531 5.422925 3.927328 3.864650 2.158174 4.605490 3.397488 1.081697 2.145799 9.088005 9.434000 5.478828 4.295863 7.070346 7.616058 5.972609 8.954974 9.121073 10.090570 9.436806 8.071142 7.970505 6.499228 5.640330 5.462591 4.754575 6.416059 3.780718 4.949932 2.473332 4.977286 4.286504 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:-5.4036,.6838,.7199;3.3191,-1.2321,-1.0628;1.2061,1.0592,2.101;2.3075,.3569,.2241;.3296,1.6558,.0683;-1.6727,2.4069,-.539;2.255,-.2843,-1.1446;3.5201,-.107,.9726;4.3148,-.6933,-.2034;.9602,-1.0599,-1.4106;2.5543,.6961,-2.2841;4.2428,1.0701,1.6297;3.2024,-1.2115,1.9933;.6495,-2.1642,-.3995;1.3057,.9894,.8919;-.6924,-2.8737,-.6778;-1.8934,-2.0153,-.3524;.5496,2.7201,-.799;-1.0363,1.5424,.2086;-2.3414,-1.9064,.9694;-2.5572,-1.2744,-1.3342;-.6937,3.1581,-1.1595;-3.4168,-1.0887,1.3059;-3.63,-.4439,-1.0171;-4.0523,-.3592,.3041;4.9044,.0786,-.715;4.9757,-1.5051,.0992;1.0671,-1.502,-2.4069;.1358,-.3478,-1.4738;2.8117,.1126,-3.17;3.3958,1.3452,-2.036;1.6898,1.3155,-2.5145;3.6563,1.4717,2.456;4.424,1.8679,.905;5.2067,.7359,2.0233;4.1253,-1.5047,2.5015;2.4915,-.8585,2.7378;2.794,-2.0904,1.4936;1.4592,-2.8973,-.4204;.6214,-1.7515,.6133;-.7332,-3.7878,-.0776;-.7298,-3.1876,-1.7263;1.541,3.0678,-1.0279;-1.4788,.7933,.845;-1.8441,-2.4707,1.752;-2.2296,-1.3377,-2.3665;-.9424,3.9749,-1.8192;-3.758,-1.0134,2.3306;-4.1207,.1447,-1.7805; 0.3712823 0.1388250 0.1260698 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 725 725 725 725 725 MxSgAt= 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= 9.23D-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 2.17531718e+00 -8.92138027e-01 -7.98498057e-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 -0.010810155 -0.009074248 -0.002490393 0.001783835 0.014125528 0.004905160 0.001343084 -0.002922050 -0.016426752 -0.001741664 -0.003070002 -0.000897451 0.002806456 0.002324135 0.000361062 -0.014459997 -0.002751567 0.002353856 -0.008852320 -0.002413058 0.007732250 0.006466846 0.000311508 -0.003540804 0.013031494 -0.001502052 -0.002592632 -0.003368914 0.000397583 0.002854028 0.000828389 -0.003471163 0.005464753 0.002259054 -0.004451966 -0.001336321 -0.001145485 0.003846362 -0.004649455 0.003038506 0.001025370 -0.002806926 0.000768718 0.002287592 0.004793917 -0.000652814 0.003931498 0.000256464 0.000651163 0.002032559 0.000477884 0.008187051 -0.005429276 0.006702455 -0.005987608 0.009653305 -0.012852938 0.002218958 0.001877908 -0.004222683 0.001136392 0.000753226 0.005044405 -0.000492762 -0.008954640 0.009985244 -0.000447208 -0.000301925 -0.005355490 -0.002140934 -0.001247177 0.004761547 0.004871788 0.003582415 0.001145409 -0.000974245 -0.000128698 0.000759939 -0.000913341 0.000583157 0.000038908 0.001277725 0.000267532 0.000390900 0.000464398 -0.000892821 -0.000823524 0.000446465 0.002085422 -0.000237821 0.000828481 -0.000145803 -0.001211515 -0.001135672 -0.000432799 -0.000880562 -0.002316121 -0.000116048 -0.001036059 -0.000360421 -0.000706982 0.001489552 0.001524419 0.001081947 -0.000431913 0.001827968 -0.000006300 -0.000064625 -0.001632960 -0.001872704 0.000149449 -0.000652208 0.000381643 0.001670943 0.001800039 -0.000128872 0.000424902 -0.000008881 -0.001215946 -0.000015502 -0.000100980 0.000806273 -0.001206423 -0.000050410 0.000157914 0.001337172 0.000063191 0.000673527 -0.000606165 0.001017238 0.000140324 0.000347351 0.000692080 0.000542701 -0.000831365 0.000464291 0.000207252 0.000960295 -0.000105831 -0.000520304 0.000507777 -0.000658748 -0.000552498 -0.000812820 -0.000788351 -0.000767780 0.000414519 0.016426752 0.004003308 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1513.75350698548 -1513.75351101024 -0.000004024756 -1513.75351099333 0.000000016906 -1513.75351105527 -0.000000061935 -1513.75351105698 -0.000000001717 -1513.75351105753 -0.000000000549 -1513.75351105732 0.000000000211 -1513.75351105738 -0.000000000059 -1513.75351105754 -0.000000000158 -1513.75351106 9 1.508151587193e+03 -8.580371990850e+03 3.040867525589e+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) PT290963.700S 2021-11-29T14:39:39.000 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 0.192985 0.119598 -0.188645 0.372335 0.175639 0.049618 -1.014052 -0.056597 0.006777 -0.420554 -0.396773 -0.424583 -0.453312 0.309296 -0.250134 -1.019155 1.017602 0.019665 -0.301740 -0.533200 -0.667381 -0.158129 -0.695451 -0.687227 1.183748 0.154971 0.165721 0.162634 0.203134 0.178889 0.169461 0.185418 0.183515 0.152419 0.151532 0.145234 0.195222 0.166906 0.173010 0.161339 0.160892 0.149032 0.145545 0.170317 0.117064 0.118163 0.125142 0.146731 0.137380 -0.00000 -101.54672 -19.15214 -19.11620 -14.38201 -14.36538 -14.29998 -10.32910 -10.29281 -10.24238 -10.23933 -10.23662 -10.22904 -10.20962 -10.19282 -10.19217 -10.18967 -10.18749 -10.18701 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2.27903 2.28321 2.29092 2.31604 2.32210 2.32402 2.32724 2.34159 2.34547 2.36456 2.36741 2.38384 2.40131 2.41428 2.42056 2.42903 2.43993 2.44822 2.45947 2.46260 2.47511 2.48594 2.49881 2.50894 2.51504 2.51960 2.52958 2.53406 2.54254 2.55654 2.55923 2.56799 2.57890 2.57988 2.58657 2.59336 2.60362 2.61272 2.62373 2.62781 2.63754 2.65016 2.65340 2.65832 2.67081 2.67116 2.67884 2.68360 2.69942 2.70132 2.71512 2.72525 2.73188 2.73592 2.74481 2.75023 2.76137 2.77230 2.77986 2.79337 2.79952 2.80450 2.81181 2.81975 2.82950 2.83711 2.84879 2.85406 2.85701 2.86864 2.87531 2.89162 2.89938 2.90234 2.90606 2.92070 2.93359 2.93750 2.94664 2.95146 2.96174 2.97119 2.97347 2.98311 3.00695 3.00898 3.02229 3.02564 3.04161 3.04701 3.06195 3.08769 3.10441 3.11498 3.11954 3.13110 3.13959 3.15773 3.16880 3.18671 3.20119 3.21351 3.23140 3.26352 3.28286 3.30687 3.31586 3.36818 3.37276 3.39358 3.44673 3.46201 3.46782 3.48305 3.51993 3.53509 3.56962 3.60527 3.60982 3.64728 3.65703 3.69337 3.72582 3.75992 3.76793 3.78219 3.79247 3.80548 3.81029 3.81794 3.82857 3.84306 3.85139 3.86570 3.87026 3.87760 3.90895 3.98205 3.99560 4.02300 4.05936 4.09935 4.10303 4.13587 4.14537 4.15131 4.15537 4.19581 4.24241 4.30488 4.33476 4.34591 4.35527 4.54101 4.76112 4.78617 4.83352 4.83649 5.13385 5.17199 5.20897 5.26510 5.32553 5.48253 5.67244 5.82860 9.80862 23.59702 23.71266 23.78787 23.82329 23.88195 23.88655 23.92151 23.94377 23.95505 23.96409 23.97089 23.97922 23.98356 23.99630 24.01736 24.06549 24.09441 24.17483 24.17802 25.93382 26.17184 26.74603 35.52438 35.60639 35.68578 49.98310 50.04192 215.80356 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 0.196448 0.104932 -0.184702 0.382862 0.189214 0.048585 -1.007519 -0.045398 -0.009714 -0.459059 -0.362073 -0.419413 -0.452228 0.342232 -0.278148 -1.021424 0.981474 0.012174 -0.349531 -0.535612 -0.624669 -0.134310 -0.685254 -0.698515 1.170786 0.156789 0.168923 0.163241 0.204255 0.177871 0.169109 0.184871 0.185660 0.151899 0.150744 0.145700 0.196613 0.167476 0.173681 0.160567 0.161168 0.147862 0.146369 0.171077 0.119596 0.119025 0.128098 0.148223 0.140051 -0.00000 2.24224344e+00 -8.97209129e-01 -7.89083095e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.6992 -2.2805 -2.0056 6.4579 -159.7207 -158.9816 -156.4188 8.1086 1.5192 -7.6767 -1.3470 -0.6079 1.9549 8.1086 1.5192 -7.6767 158.2659 4.8680 -12.4380 23.6481 2.6021 14.0289 -11.8130 -7.8685 -7.7359 -8.2669 -8295.3904 -2508.4186 -1558.4044 -46.5954 99.0542 -18.4655 -55.1248 -32.2060 -9.4490 -1852.6355 -1580.3807 -668.6961 -44.9642 -9.4672 -4.0992 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1513.7535111 4.365E-9 3.908E-6 -0.8673751,-2.2717054,3.1390805,-5.7682237,-0.3965762,-5.5264453 C01 [X(C19H24Cl1N3O2)] 2.1868977 1.0279487 0.7849152 -0.000003155 -0.000001719 -0.000001331 -0.000008128 -0.000000346 0.000004924 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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:-5.2408,-.8113,-.9988;3.3485,1.4309,1.0336;1.4453,-1.345,-1.864;2.4211,-.3483,-.052;.434,-1.6227,.1748;-1.606,-2.2855,.7587;2.2791,.4991,1.1926;3.6818,.0023,-.7822;4.398,.7722,.3371;.9713,1.2962,1.2475;2.4996,-.2881,2.4891;4.4438,-1.2573,-1.1972;3.4353,.9306,-1.9824;.7312,2.2259,.0573;1.4644,-1.0858,-.677;-.6245,2.9593,.1315;-1.8033,2.0508,-.1338;.5934,-2.536,1.2109;-.9192,-1.5438,-.0715;-2.1626,1.7325,-1.4488;-2.5327,1.4676,.906;-.6722,-2.9222,1.5528;-3.2152,.8634,-1.7231;-3.584,.589,.6531;-3.9176,.2949,-.6635;4.9503,.0948,1.0014;5.0794,1.5318,-.0448;1.0128,1.8899,2.1669;.1428,.5962,1.367;2.6988,.4291,3.2875;3.3542,-.9613,2.4022;1.6202,-.8707,2.7563;3.9127,-1.7882,-1.9872;4.5746,-1.9301,-.3459;5.4326,-.9811,-1.5738;4.3908,1.1479,-2.4681;2.7747,.4595,-2.7076;2.9967,1.8736,-1.6549;1.5395,2.9598,.0163;.7695,1.6593,-.8778;-.6232,3.7677,-.6061;-.7309,3.4334,1.1129;1.5665,-2.8355,1.5566;-1.3166,-.9073,-.8455;-1.613,2.1711,-2.2756;-2.2743,1.6946,1.935;-.9662,-3.6274,2.3145;-3.4876,.6257,-2.7436;-4.1258,.1234,1.4653; Gaussian 16 GINC-CIBELES2-325 PAULAPLA Optimization oxpoconazole CONF9 gas 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:-5.2408,-.8113,-.9988;3.3485,1.4309,1.0336;1.4453,-1.345,-1.864;2.4211,-.3483,-.052;.434,-1.6227,.1748;-1.606,-2.2855,.7587;2.2791,.4991,1.1926;3.6818,.0023,-.7822;4.398,.7722,.3371;.9713,1.2962,1.2475;2.4996,-.2881,2.4891;4.4438,-1.2573,-1.1972;3.4353,.9306,-1.9824;.7312,2.2259,.0573;1.4644,-1.0858,-.677;-.6245,2.9593,.1315;-1.8033,2.0508,-.1338;.5934,-2.536,1.2109;-.9192,-1.5438,-.0715;-2.1626,1.7325,-1.4488;-2.5327,1.4676,.906;-.6722,-2.9222,1.5528;-3.2152,.8634,-1.7231;-3.584,.589,.6531;-3.9176,.2949,-.6635;4.9503,.0948,1.0014;5.0794,1.5318,-.0448;1.0128,1.8899,2.1669;.1428,.5962,1.367;2.6988,.4291,3.2875;3.3542,-.9613,2.4022;1.6202,-.8707,2.7563;3.9127,-1.7882,-1.9872;4.5746,-1.9301,-.3459;5.4326,-.9811,-1.5738;4.3908,1.1479,-2.4681;2.7747,.4595,-2.7076;2.9967,1.8736,-1.6549;1.5395,2.9598,.0163;.7695,1.6593,-.8778;-.6232,3.7677,-.6061;-.7309,3.4334,1.1129;1.5665,-2.8355,1.5566;-1.3166,-.9073,-.8455;-1.613,2.1711,-2.2756;-2.2743,1.6946,1.935;-.9662,-3.6274,2.3145;-3.4876,.6257,-2.7436;-4.1258,.1234,1.4653; Optimization oxpoconazole CONF9 gas 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/gas/CONF9/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 1.7569 1.4273 1.4214 1.2152 1.5124 1.4985 1.36 1.4406 1.3904 1.3777 1.3081 1.3812 1.5326 1.5327 1.5357 1.5296 1.5371 1.0978 1.0896 1.5292 1.0952 1.0912 1.0916 1.0913 1.0882 1.0899 1.0929 1.0935 1.0936 1.0882 1.0904 1.5431 1.0925 1.094 1.5117 1.0943 1.0952 1.3999 1.3976 1.3666 1.0752 1.078 1.3923 1.0854 1.3932 1.0849 1.0789 1.3927 1.0826 1.3897 1.0817 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 24 107.769 110.4177 128.0238 119.6532 127.1177 125.1319 106.4653 105.7406 101.7591 107.6815 108.7699 113.6381 113.2585 111.078 98.8881 111.0171 112.7591 112.2275 109.946 111.4262 104.1926 111.1546 108.0835 111.4902 112.6894 109.1194 114.987 106.2428 108.5514 109.2535 110.8568 106.5254 107.9078 111.2256 111.4943 108.7024 108.6475 108.7892 110.7936 110.8035 109.6256 108.8488 108.3052 108.3937 109.0725 110.8748 110.6271 108.6832 108.2336 109.2866 112.9235 108.7452 110.1715 109.4239 108.5448 106.851 125.1455 119.1283 115.6904 113.0172 108.5195 109.5218 109.0619 109.98 106.5207 120.1059 121.8139 118.0397 105.4183 121.7508 132.7687 111.7006 121.6197 126.649 121.401 119.5867 119.0122 121.4557 119.6065 118.9362 110.6115 121.5354 127.849 119.0945 120.8656 120.0397 119.1221 120.8702 119.9976 119.4524 119.6625 120.885 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -31.5579 -151.3082 88.227 43.4429 -76.7587 163.518 8.0386 123.4911 -108.5263 -155.9556 -40.5032 87.4795 15.827 133.8778 -100.2795 -178.6473 -60.5965 65.2463 151.7407 -30.4633 -10.9605 166.8354 115.1401 -62.7968 -50.1288 131.9343 -169.2045 8.2697 -1.7288 175.7454 170.4417 -11.4459 2.6482 -179.2394 -2.3817 179.6218 1.224 -178.1012 55.0876 -65.8896 179.8883 -56.8144 -177.7916 67.9863 174.0875 53.1103 -61.1118 49.6615 -69.4826 168.8964 162.017 42.8729 -78.7481 -68.683 172.1729 50.5519 -34.5016 85.4739 -151.4231 -151.6343 -31.6588 91.4442 83.747 -156.2775 -33.1745 70.0272 -50.9007 -170.4947 179.649 58.7211 -60.8729 -56.5545 -177.4824 62.9236 179.92 -60.4363 60.9805 70.6216 -169.7348 -48.3179 -54.458 65.1856 -173.3975 177.5674 -60.7772 56.0175 -63.1149 58.5405 175.3352 53.9819 175.6374 -67.5679 -72.2367 166.6638 50.7546 166.4915 45.3921 -70.5171 50.2275 -70.8719 173.2189 -81.0459 96.594 39.7458 -142.6144 156.2175 -26.1427 177.8317 -2.2714 0.104 -179.9992 -177.3806 2.1528 0.3061 179.8395 0.3592 179.6308 -176.7147 2.5569 -0.3889 179.8014 179.7136 -0.096 -0.4206 178.4219 -179.957 -1.1146 -179.6007 0.2721 0.2105 -179.9167 179.9972 0.1247 1.1445 -178.728 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00209 0.00240 0.00281 0.00327 0.00368 0.00491 0.00565 0.00678 0.00871 0.01069 0.01219 0.01556 0.01676 0.01711 0.01769 0.01842 0.02043 0.02134 0.02237 0.02554 0.02569 0.02789 0.02854 0.02948 0.03040 0.03836 0.03872 0.03929 0.04059 0.04348 0.04422 0.04479 0.04522 0.04569 0.04602 0.04665 0.04704 0.04741 0.04776 0.04911 0.05310 0.05627 0.05948 0.06098 0.06635 0.07088 0.07584 0.07781 0.07951 0.08609 0.08951 0.09384 0.09862 0.10143 0.10578 0.11246 0.11301 0.11572 0.11612 0.11898 0.12144 0.12373 0.12460 0.12560 0.12625 0.12677 0.12968 0.13655 0.14566 0.14808 0.14900 0.14982 0.15460 0.15675 0.16085 0.17609 0.18162 0.18747 0.19265 0.19326 0.20182 0.20279 0.20466 0.21433 0.22391 0.23167 0.23617 0.23995 0.24637 0.25066 0.25525 0.26365 0.26930 0.27435 0.28108 0.28571 0.29362 0.29693 0.30846 0.31066 0.32332 0.32418 0.32606 0.32779 0.32881 0.33046 0.33227 0.33422 0.33505 0.33639 0.33747 0.33892 0.34049 0.34167 0.34245 0.34549 0.34652 0.34896 0.34945 0.35193 0.35493 0.35504 0.36002 0.36286 0.36839 0.37178 0.37479 0.37716 0.39353 0.41082 0.41929 0.43318 0.46167 0.46227 0.46350 0.48427 0.50563 0.57700 0.64022 0.78322 0.81959 Angle between quadratic step and forces= 74.03 degrees. 1 2 0.00025746 0.00000004 0.00000002 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 3.32007 2.69724 2.68609 2.29636 2.85797 2.83180 2.57009 2.72241 2.62748 2.60348 2.47200 2.61016 2.89616 2.89638 2.90197 2.89054 2.90476 2.07461 2.05907 2.88975 2.06963 2.06207 2.06279 2.06230 2.05635 2.05969 2.06532 2.06650 2.06670 2.05642 2.06064 2.91609 2.06456 2.06742 2.85674 2.06801 2.06955 2.64549 2.64110 2.58258 2.03187 2.03711 2.63107 2.05106 2.63284 2.05021 2.03883 2.63177 2.04583 2.62615 2.04411 1.88092 1.92715 2.23444 2.08834 2.21862 2.18396 1.85817 1.84552 1.77603 1.87940 1.89839 1.98336 1.97673 1.93868 1.72592 1.93761 1.96802 1.95874 1.91892 1.94475 1.81850 1.94001 1.88641 1.94587 1.96680 1.90449 2.00690 1.85429 1.89458 1.90683 1.93482 1.85922 1.88335 1.94125 1.94594 1.89721 1.89626 1.89873 1.93371 1.93389 1.91333 1.89977 1.89028 1.89183 1.90367 1.93513 1.93081 1.89688 1.88903 1.90741 1.97089 1.89796 1.92286 1.90981 1.89446 1.86490 2.18420 2.07918 2.01918 1.97252 1.89402 1.91152 1.90349 1.91951 1.85914 2.09624 2.12605 2.06018 1.83990 2.12495 2.31725 1.94954 2.12266 2.21044 2.11885 2.08718 2.07715 2.11980 2.08753 2.07583 1.93054 2.12119 2.23139 2.07859 2.10950 2.09509 2.07907 2.10958 2.09435 2.08484 2.08850 2.10984 -0.55079 -2.64083 1.53985 0.75822 -1.33969 2.85393 0.14030 2.15533 -1.89414 -2.72194 -0.70691 1.52681 0.27623 2.33661 -1.75021 -3.11798 -1.05761 1.13876 2.64837 -0.53169 -0.19130 2.91183 2.00957 -1.09601 -0.87491 2.30269 -2.95318 0.14433 -0.03017 3.06734 2.97477 -0.19977 0.04622 -3.12832 -0.04157 3.13499 0.02136 -3.10845 0.96146 -1.14999 3.13964 -0.99160 -3.10305 1.18659 3.03840 0.92695 -1.06660 0.86676 -1.21270 2.94780 2.82773 0.74827 -1.37441 -1.19875 3.00498 0.88230 -0.60217 1.49180 -2.64283 -2.64652 -0.55255 1.59600 1.46166 -2.72756 -0.57900 1.22220 -0.88838 -2.97569 3.13547 1.02488 -1.06243 -0.98706 -3.09765 1.09822 3.14020 -1.05481 1.06431 1.23258 -2.96243 -0.84331 -0.95047 1.13770 -3.02636 3.09914 -1.06076 0.97769 -1.10156 1.02173 3.06018 0.94216 3.06545 -1.17928 -1.26077 2.90883 0.88584 2.90582 0.79224 -1.23076 0.87664 -1.23695 3.02324 -1.41452 1.68588 0.69369 -2.48909 2.72651 -0.45628 3.10375 -0.03964 0.00181 -3.14158 -3.09588 0.03757 0.00534 3.13879 0.00627 3.13515 -3.08425 0.04463 -0.00679 3.13813 3.13659 -0.00168 -0.00734 3.11405 -3.14084 -0.01945 -3.13462 0.00475 0.00367 -3.14014 3.14154 0.00218 0.01997 -3.11939 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 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0.00017 0.00015 0.00015 0.00016 0.00019 0.00020 0.00019 0.00019 0.00020 0.00019 0.00017 0.00018 0.00018 -0.00005 -0.00004 -0.00002 -0.00002 -0.00002 0.00000 -0.00007 -0.00006 -0.00004 -0.00004 -0.00005 -0.00006 -0.00006 -0.00006 -0.00007 -0.00001 -0.00001 -0.00002 0.00007 0.00005 0.00006 0.00009 0.00007 0.00007 0.00003 0.00002 0.00002 0.00000 -0.00003 -0.00002 -0.00001 -0.00004 -0.00003 0.00001 -0.00002 -0.00001 0.00010 0.00014 0.00014 0.00011 0.00015 0.00015 0.00016 0.00019 0.00019 -0.00034 -0.00033 -0.00041 -0.00040 -0.00040 -0.00038 0.00002 0.00001 0.00001 -0.00000 -0.00002 0.00003 -0.00001 0.00005 -0.00008 0.00001 0.00003 0.00012 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00005 -0.00007 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00002 3.32010 2.69723 2.68612 2.29637 2.85797 2.83182 2.57007 2.72241 2.62749 2.60349 2.47199 2.61017 2.89617 2.89635 2.90193 2.89052 2.90475 2.07461 2.05907 2.88972 2.06963 2.06208 2.06279 2.06231 2.05634 2.05969 2.06532 2.06650 2.06670 2.05643 2.06063 2.91610 2.06456 2.06742 2.85674 2.06801 2.06955 2.64547 2.64112 2.58258 2.03187 2.03711 2.63110 2.05105 2.63282 2.05020 2.03883 2.63175 2.04583 2.62616 2.04411 1.88092 1.92715 2.23442 2.08834 2.21859 2.18396 1.85817 1.84552 1.77603 1.87941 1.89838 1.98334 1.97675 1.93868 1.72591 1.93759 1.96800 1.95877 1.91894 1.94477 1.81850 1.94001 1.88639 1.94589 1.96681 1.90449 2.00689 1.85428 1.89456 1.90684 1.93484 1.85922 1.88336 1.94125 1.94595 1.89720 1.89625 1.89873 1.93371 1.93390 1.91333 1.89977 1.89027 1.89183 1.90368 1.93512 1.93081 1.89687 1.88904 1.90742 1.97096 1.89795 1.92288 1.90975 1.89443 1.86491 2.18421 2.07919 2.01916 1.97254 1.89395 1.91155 1.90349 1.91951 1.85915 2.09627 2.12603 2.06019 1.83989 2.12495 2.31725 1.94954 2.12266 2.21044 2.11884 2.08719 2.07715 2.11980 2.08752 2.07584 1.93054 2.12119 2.23139 2.07858 2.10949 2.09510 2.07906 2.10960 2.09434 2.08484 2.08849 2.10986 -0.55078 -2.64079 1.53987 0.75825 -1.33968 2.85396 0.14026 2.15529 -1.89417 -2.72189 -0.70686 1.52686 0.27629 2.33668 -1.75016 -3.11801 -1.05762 1.13873 2.64836 -0.53177 -0.19122 2.91183 2.00939 -1.09613 -0.87489 2.30278 -2.95295 0.14447 -0.03012 3.06730 2.97458 -0.19999 0.04621 -3.12836 -0.04161 3.13499 0.02144 -3.10846 0.96161 -1.14984 3.13980 -0.99144 -3.10289 1.18675 3.03855 0.92710 -1.06644 0.86694 -1.21250 2.94799 2.82792 0.74847 -1.37422 -1.19857 3.00517 0.88247 -0.60221 1.49176 -2.64285 -2.64654 -0.55257 1.59601 1.46159 -2.72762 -0.57905 1.22216 -0.88843 -2.97575 3.13541 1.02481 -1.06250 -0.98707 -3.09766 1.09820 3.14027 -1.05476 1.06437 1.23267 -2.96236 -0.84323 -0.95044 1.13772 -3.02634 3.09914 -1.06079 0.97767 -1.10157 1.02169 3.06015 0.94218 3.06543 -1.17929 -1.26066 2.90897 0.88598 2.90594 0.79239 -1.23061 0.87679 -1.23676 3.02343 -1.41486 1.68555 0.69328 -2.48949 2.72611 -0.45666 3.10377 -0.03964 0.00182 -3.14158 -3.09590 0.03761 0.00533 3.13884 0.00618 3.13516 -3.08423 0.04475 -0.00679 3.13811 3.13661 -0.00168 -0.00734 3.11404 -3.14089 -0.01952 -3.13463 0.00474 0.00368 -3.14013 3.14155 0.00218 0.02000 -3.11937 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.001237 0.000257 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.201034e-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 1.7569 1.4273 1.4214 1.2152 1.5124 1.4985 1.36 1.4406 1.3904 1.3777 1.3081 1.3812 1.5326 1.5327 1.5357 1.5296 1.5371 1.0978 1.0896 1.5292 1.0952 1.0912 1.0916 1.0913 1.0882 1.0899 1.0929 1.0935 1.0936 1.0882 1.0904 1.5431 1.0925 1.094 1.5117 1.0943 1.0952 1.3999 1.3976 1.3666 1.0752 1.078 1.3923 1.0854 1.3932 1.0849 1.0789 1.3927 1.0826 1.3897 1.0817 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 107.769 110.4177 128.0238 119.6532 127.1177 125.1319 106.4653 105.7406 101.7591 107.6815 108.7699 113.6381 113.2585 111.078 98.8881 111.0171 112.7591 112.2275 109.946 111.4262 104.1926 111.1546 108.0835 111.4902 112.6894 109.1194 114.987 106.2428 108.5514 109.2535 110.8568 106.5254 107.9078 111.2256 111.4943 108.7024 108.6475 108.7892 110.7936 110.8035 109.6256 108.8488 108.3052 108.3937 109.0725 110.8748 110.6271 108.6832 108.2336 109.2866 112.9235 108.7452 110.1715 109.4239 108.5448 106.851 125.1455 119.1283 115.6904 113.0172 108.5195 109.5218 109.0619 109.98 106.5207 120.1059 121.8139 118.0397 105.4183 121.7508 132.7687 111.7006 121.6197 126.649 121.401 119.5867 119.0122 121.4557 119.6065 118.9362 110.6115 121.5354 127.849 119.0945 120.8656 120.0397 119.1221 120.8702 119.9976 119.4524 119.6625 120.885 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -31.5579 -151.3082 88.227 43.4429 -76.7587 163.518 8.0386 123.4911 -108.5263 -155.9556 -40.5032 87.4795 15.827 133.8778 -100.2795 -178.6473 -60.5965 65.2463 151.7407 -30.4633 -10.9605 166.8354 115.1401 -62.7968 -50.1288 131.9343 -169.2045 8.2697 -1.7288 175.7454 170.4417 -11.4459 2.6482 -179.2394 -2.3817 179.6218 1.224 -178.1012 55.0876 -65.8896 179.8883 -56.8144 -177.7916 67.9863 174.0875 53.1103 -61.1118 49.6615 -69.4826 168.8964 162.017 42.8729 -78.7481 -68.683 172.1729 50.5519 -34.5016 85.4739 -151.4231 -151.6343 -31.6588 91.4442 83.747 -156.2775 -33.1745 70.0272 -50.9007 -170.4947 179.649 58.7211 -60.8729 -56.5545 -177.4824 62.9236 179.92 -60.4363 60.9805 70.6216 -169.7348 -48.3179 -54.458 65.1856 -173.3975 177.5674 -60.7772 56.0175 -63.1149 58.5405 175.3352 53.9819 175.6374 -67.5679 -72.2367 166.6638 50.7546 166.4915 45.3921 -70.5171 50.2275 -70.8719 173.2189 -81.0459 96.594 39.7458 -142.6144 156.2175 -26.1427 177.8317 -2.2714 0.104 -179.9992 -177.3806 2.1528 0.3061 179.8395 0.3592 179.6308 -176.7147 2.5569 -0.3889 179.8014 179.7136 -0.096 -0.4206 178.4219 -179.957 -1.1146 -179.6007 0.2721 0.2105 -179.9167 179.9972 0.1247 1.1445 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2517.6683581668 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 -0.0689911562 0.000000 9.106838 0.000000 6.762950 4.441238 0.000000 7.734017 2.281306 2.286725 0.000000 5.851433 4.307748 2.292685 2.371476 0.000000 4.298106 6.199548 4.132045 4.541720 2.223064 0.000000 7.941572 1.427321 3.665949 1.512371 2.990397 4.799595 0.000000 8.962240 2.334318 2.826269 1.498524 3.755608 5.964010 2.472672 0.000000 9.858873 1.421420 4.248015 2.305409 4.634070 6.750888 2.301302 1.535656 0.000000 6.933815 2.390575 4.108805 2.548487 3.155908 4.439608 1.532583 3.624936 3.584006 0.000000 8.506057 2.407122 4.602035 2.543048 3.377009 4.882595 1.532696 3.490478 3.059297 2.527357 0.000000 9.696918 3.661021 3.073019 2.495880 4.253739 6.440757 3.671820 1.529607 2.544618 4.955329 4.278867 0.000000 8.903745 3.058442 3.025317 2.527954 4.492236 6.578105 3.406404 1.537133 2.516251 4.078803 4.728109 2.533828 0.000000 6.782647 2.904431 4.117427 3.081286 3.861884 5.129027 2.582086 3.788830 3.954353 1.529189 3.919371 5.243146 3.626384 0.000000 6.718542 3.579087 1.215180 1.360035 1.440639 3.595552 2.582825 2.472228 3.617458 3.101713 3.425232 3.029347 3.107117 3.470480 0.000000 6.066713 4.351410 5.176254 4.499950 4.702920 5.372558 3.950944 5.303090 5.481873 2.560839 5.085695 6.725582 5.006644 1.543127 4.623860 0.000000 4.555892 5.318697 5.007913 4.858807 4.312298 4.431575 4.564395 5.890950 6.349206 3.189968 5.555663 7.148535 5.667074 2.547707 4.561966 1.511723 0.000000 6.472648 4.833124 3.405837 3.117958 1.390405 2.259328 3.471883 4.467025 5.116913 3.851050 3.212588 4.718092 5.503744 4.901645 2.534993 5.731263 5.347126 0.000000 4.480260 5.318220 2.973759 3.547787 1.377700 1.308128 4.000062 4.905558 5.813990 3.657799 4.452173 5.487346 5.360528 4.117141 2.501561 4.517286 3.702265 2.217466 0.000000 4.018553 6.051907 4.760257 5.224032 4.542648 4.618101 5.312936 6.131425 6.866732 4.157114 6.428542 7.255785 5.680148 3.299343 4.657607 2.523531 1.399934 5.734961 3.765200 0.000000 4.019409 5.882715 5.604370 5.362401 4.345881 3.868623 4.916702 6.604334 6.988656 3.524799 5.559937 7.779528 6.651969 3.456613 5.000293 2.542869 1.397608 5.088695 3.553565 2.398461 0.000000 5.642512 5.948578 4.318078 4.332279 2.193474 1.381238 4.532684 5.741295 6.390076 4.537589 4.227977 6.042210 6.649271 5.541564 3.592961 6.050978 5.371648 1.366645 2.144607 5.735543 4.811467 0.000000 2.726251 7.141703 5.159171 6.002356 4.806196 4.320238 6.230720 7.013925 7.887492 5.151569 7.192215 7.964562 6.655892 4.538733 5.176134 3.813668 2.435040 5.888132 3.714014 1.392304 2.782719 5.615044 0.000000 2.726645 6.993777 5.947266 6.118512 4.611395 3.490868 5.888554 7.429371 7.990269 4.648031 6.414846 8.442632 7.505510 4.653465 5.482723 3.827357 2.434477 5.246661 3.489280 2.783147 1.393239 4.649327 2.420277 0.000000 1.756907 7.547713 5.735132 6.400543 4.828759 3.744931 6.472011 7.606003 8.389167 5.343838 7.173565 8.521050 7.497314 5.085271 5.556346 4.309987 2.798992 5.645961 3.566772 2.400782 2.399363 5.078772 1.392673 1.389698 0.000000 10.424976 2.086142 4.750658 2.775414 4.902031 6.979232 2.708354 2.190596 1.097835 4.163673 2.892395 2.630334 3.449111 4.820169 4.045008 6.327771 7.122222 5.093922 6.187637 7.699246 7.608488 6.404620 8.642268 8.555658 9.025095 0.000000 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4.960543 5.251819 6.499493 6.439587 6.083680 7.193322 6.999521 4.315399 3.681305 5.376868 4.852647 5.995673 5.335198 5.740772 2.620328 3.811480 3.228833 1.772780 0.000000 8.688828 2.747346 3.579180 2.799599 4.705267 6.656480 3.242348 2.175502 2.672958 3.585954 4.700349 3.479456 1.090442 2.861523 3.473113 4.181261 5.038389 5.782247 5.433221 5.165302 6.107164 6.837412 6.293856 7.090988 7.161253 3.746560 2.654645 4.306046 4.348377 5.157792 4.962306 5.374460 3.789250 4.321065 3.753645 1.769581 1.776836 0.000000 7.824547 2.577764 4.698507 3.424212 4.716611 6.160984 2.825925 3.738115 3.613761 2.146109 4.193485 5.262295 3.421502 1.092517 4.105226 2.167057 3.467428 5.703174 5.131734 4.166312 4.427269 6.469142 5.479720 5.681162 6.110984 4.562027 3.817600 2.459027 3.059621 4.295222 4.935580 4.710275 5.673556 5.766602 5.763274 4.193449 3.898292 2.469026 0.000000 6.499429 3.218192 3.233476 2.727631 3.462958 4.886974 2.812761 3.352004 3.927881 2.165439 4.256951 4.702029 2.976173 1.094033 2.838784 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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:-5.4036,.6838,.7199;3.3191,-1.2321,-1.0628;1.2061,1.0592,2.101;2.3075,.3569,.2241;.3296,1.6558,.0683;-1.6727,2.4069,-.539;2.255,-.2843,-1.1446;3.5201,-.107,.9726;4.3148,-.6933,-.2034;.9602,-1.0599,-1.4106;2.5543,.6961,-2.2841;4.2428,1.0701,1.6297;3.2024,-1.2115,1.9933;.6495,-2.1642,-.3995;1.3057,.9894,.8919;-.6924,-2.8737,-.6778;-1.8934,-2.0153,-.3524;.5496,2.7201,-.799;-1.0363,1.5424,.2086;-2.3414,-1.9064,.9694;-2.5572,-1.2744,-1.3342;-.6937,3.1581,-1.1595;-3.4168,-1.0887,1.3059;-3.63,-.4439,-1.0171;-4.0523,-.3592,.3041;4.9044,.0786,-.715;4.9757,-1.5051,.0992;1.0671,-1.502,-2.4069;.1358,-.3478,-1.4738;2.8117,.1126,-3.17;3.3958,1.3452,-2.036;1.6898,1.3155,-2.5145;3.6563,1.4717,2.456;4.424,1.8679,.905;5.2067,.7359,2.0233;4.1253,-1.5047,2.5015;2.4915,-.8585,2.7378;2.794,-2.0904,1.4936;1.4592,-2.8973,-.4204;.6214,-1.7515,.6133;-.7332,-3.7878,-.0776;-.7298,-3.1876,-1.7263;1.541,3.0678,-1.0279;-1.4788,.7933,.845;-1.8441,-2.4707,1.752;-2.2296,-1.3377,-2.3665;-.9424,3.9749,-1.8192;-3.758,-1.0134,2.3306;-4.1207,.1447,-1.7805; 0.3712823 0.1388250 0.1260698 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= 9.23D-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 -1513.75351105736 -1513.75351106 1 1.508151587244e+03 -8.580371994536e+03 3.040867529223e+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 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. 15149 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= 820000000 NMat= 147 IRICut= 367 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 80.59% of shell-pairs survive, threshold= 0.20 IRatSp=81. 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= 2.50D+02 5.72D+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= 6.62D+01 1.32D+00. 147 vectors produced by pass 2 Test12= 5.81D-14 1.00D-09 XBig12= 5.98D-01 5.49D-02. 147 vectors produced by pass 3 Test12= 5.81D-14 1.00D-09 XBig12= 3.04D-03 3.87D-03. 147 vectors produced by pass 4 Test12= 5.81D-14 1.00D-09 XBig12= 7.88D-06 1.77D-04. 133 vectors produced by pass 5 Test12= 5.81D-14 1.00D-09 XBig12= 1.33D-08 8.45D-06. 39 vectors produced by pass 6 Test12= 5.81D-14 1.00D-09 XBig12= 1.68D-11 4.01D-07. 3 vectors produced by pass 7 Test12= 5.81D-14 1.00D-09 XBig12= 1.86D-14 1.48D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 910 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 249.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 294.068 -32.083 227.765 -4.200 -9.641 227.147 404.244 -60.705 346.928 -12.483 -18.822 390.588 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT205168.100S 2021-11-29T17:02:10.000 -101.54672 -19.15214 -19.11620 -14.38201 -14.36538 -14.29998 -10.32910 -10.29281 -10.24238 -10.23933 -10.23662 -10.22904 -10.20962 -10.19282 -10.19217 -10.18967 -10.18749 -10.18701 -10.18610 -10.18492 -10.18486 -10.18064 -10.17875 -10.17698 -10.16908 -9.46137 -7.22597 -7.21618 -7.21587 -1.09422 -1.07769 -1.01963 -0.94751 -0.89434 -0.88753 -0.85003 -0.83894 -0.80406 -0.77617 -0.76373 -0.75780 -0.74242 -0.70891 -0.70673 -0.69105 -0.68493 -0.63631 -0.62886 -0.61951 -0.60546 -0.59423 -0.58687 -0.57391 -0.54673 -0.52112 -0.51522 -0.49291 -0.48685 -0.48349 -0.47504 -0.47224 -0.46771 -0.45906 -0.45367 -0.45175 -0.44711 -0.44107 -0.43801 -0.43223 -0.42560 -0.41985 -0.41727 -0.41617 -0.41351 -0.40905 -0.39962 -0.39315 -0.38899 -0.37913 -0.37684 -0.37048 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1.79104 1.80018 1.80746 1.81162 1.81882 1.82130 1.82977 1.84396 1.85096 1.85414 1.86399 1.88041 1.89082 1.90100 1.90339 1.90906 1.91920 1.92342 1.93868 1.94429 1.94661 1.94757 1.95741 1.96613 1.97050 1.97793 1.99309 2.00251 2.00592 2.01306 2.01902 2.04115 2.06654 2.07064 2.07885 2.08544 2.09330 2.10396 2.11638 2.12521 2.13282 2.14075 2.14815 2.16715 2.17675 2.18656 2.19119 2.20349 2.21304 2.23244 2.25027 2.25654 2.26855 2.27903 2.28321 2.29092 2.31604 2.32210 2.32402 2.32724 2.34159 2.34547 2.36456 2.36741 2.38384 2.40131 2.41428 2.42056 2.42903 2.43993 2.44822 2.45947 2.46260 2.47511 2.48594 2.49881 2.50894 2.51504 2.51960 2.52958 2.53406 2.54254 2.55654 2.55923 2.56799 2.57890 2.57988 2.58657 2.59336 2.60362 2.61272 2.62373 2.62781 2.63754 2.65016 2.65340 2.65832 2.67081 2.67116 2.67884 2.68360 2.69942 2.70132 2.71512 2.72525 2.73188 2.73592 2.74481 2.75023 2.76137 2.77230 2.77986 2.79337 2.79952 2.80450 2.81181 2.81975 2.82950 2.83711 2.84879 2.85406 2.85701 2.86864 2.87531 2.89162 2.89938 2.90234 2.90606 2.92070 2.93359 2.93750 2.94664 2.95146 2.96174 2.97119 2.97347 2.98311 3.00695 3.00898 3.02229 3.02564 3.04161 3.04701 3.06195 3.08769 3.10441 3.11498 3.11954 3.13110 3.13959 3.15773 3.16880 3.18671 3.20119 3.21351 3.23140 3.26352 3.28286 3.30687 3.31586 3.36818 3.37276 3.39358 3.44673 3.46201 3.46782 3.48305 3.51993 3.53509 3.56962 3.60527 3.60982 3.64728 3.65703 3.69337 3.72582 3.75992 3.76793 3.78219 3.79247 3.80548 3.81029 3.81794 3.82857 3.84306 3.85139 3.86570 3.87026 3.87760 3.90895 3.98205 3.99560 4.02300 4.05936 4.09935 4.10303 4.13587 4.14537 4.15131 4.15537 4.19581 4.24241 4.30488 4.33476 4.34591 4.35527 4.54101 4.76112 4.78617 4.83352 4.83649 5.13385 5.17199 5.20897 5.26510 5.32553 5.48253 5.67244 5.82860 9.80862 23.59702 23.71266 23.78787 23.82329 23.88195 23.88655 23.92151 23.94377 23.95505 23.96409 23.97089 23.97922 23.98356 23.99630 24.01736 24.06549 24.09441 24.17483 24.17802 25.93382 26.17184 26.74603 35.52439 35.60639 35.68578 49.98310 50.04192 215.80356 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 0.196448 0.104932 -0.184702 0.382862 0.189214 0.048584 -1.007519 -0.045398 -0.009714 -0.459060 -0.362073 -0.419413 -0.452228 0.342232 -0.278148 -1.021424 0.981474 0.012174 -0.349531 -0.535612 -0.624669 -0.134310 -0.685254 -0.698515 1.170786 0.156789 0.168923 0.163241 0.204255 0.177871 0.169109 0.184871 0.185660 0.151899 0.150743 0.145700 0.196613 0.167476 0.173681 0.160567 0.161168 0.147862 0.146369 0.171077 0.119596 0.119025 0.128098 0.148223 0.140051 -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 0.196448 0.104932 -0.184702 0.382862 0.189214 0.048584 -1.007519 -0.045398 0.315997 -0.091564 0.169777 0.068890 0.057561 0.676480 -0.278148 -0.712395 0.981474 0.158543 -0.178454 -0.416016 -0.505644 -0.006212 -0.537031 -0.558464 1.170786 -0.00000 2.24224450e+00 -8.97209545e-01 -7.89083361e-01 2.94068390e+02 -3.20833235e+01 2.27765411e+02 -4.19982113e+00 -9.64136856e+00 2.27146580e+02 -0.0014 -0.0007 0.0006 0.6456 1.2290 4.5605 18.4015 41.0601 41.2311 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 18.3916 41.0596 41.2305 60.0895 67.8597 72.5660 84.6499 104.4177 120.9445 129.5797 171.0664 200.8914 216.1542 224.4593 230.0790 247.3220 259.3713 260.8009 275.7856 277.8281 286.4511 318.5712 329.1141 364.8982 374.4723 384.0837 396.4142 402.7985 417.3973 433.5127 435.7337 496.2935 504.2972 543.2329 567.4822 583.7916 608.3747 638.0552 648.2133 650.0496 675.8015 677.3562 733.5949 756.7888 768.8656 773.5255 805.2882 819.6849 837.7959 838.6109 847.7575 865.8922 876.6551 879.2533 893.0299 918.2354 939.7666 947.3085 959.7900 964.2992 980.0699 985.4638 993.8775 1026.8626 1034.0867 1037.8444 1045.3635 1061.7331 1075.0901 1077.9235 1089.9341 1104.3148 1120.1612 1129.6201 1136.9324 1147.2358 1200.5028 1204.8857 1212.8046 1213.8665 1220.7612 1233.9537 1248.5264 1257.3279 1274.2448 1285.0964 1287.8989 1303.3152 1318.8527 1333.2720 1345.4210 1353.7789 1361.8382 1368.6549 1379.6853 1399.7971 1404.0675 1410.1247 1419.2211 1425.0148 1438.7905 1481.6454 1487.8587 1494.0489 1497.6099 1500.3734 1503.4130 1506.1943 1506.8540 1514.7123 1523.3163 1524.8275 1529.1466 1541.7124 1610.2252 1635.6829 1739.5190 2998.6642 3023.1598 3031.4602 3033.6205 3040.2330 3041.8147 3048.4916 3063.0196 3080.6015 3094.0522 3104.4406 3110.0413 3112.3038 3116.5284 3126.8744 3142.4318 3148.7448 3158.3270 3162.6886 3196.6957 3207.4501 3236.8539 3261.5915 3283.8346 6.5060 8.2072 6.0642 6.8754 3.8543 5.8068 3.9994 4.2194 5.0825 3.4619 3.4106 3.1448 2.6994 3.1409 3.6082 1.5949 2.1639 1.4925 1.4574 2.4153 2.8430 2.6410 2.6945 4.4554 4.7280 2.5140 2.3121 2.8510 2.9298 4.0209 3.8967 3.1362 3.2399 3.0105 4.2352 3.7291 4.0485 4.1018 6.7618 4.7498 3.7796 3.7308 3.1368 1.1734 2.7336 3.1815 3.1759 4.6640 1.4001 1.5430 1.3786 2.1366 1.4962 1.8487 2.5997 6.2485 2.2998 1.6914 1.3920 1.5690 1.3709 2.0576 1.7312 2.1552 3.6597 2.5151 1.7417 2.0966 1.9646 2.8152 1.9261 3.1640 1.8248 2.0801 2.2088 1.7373 1.9778 1.5567 1.4016 1.6206 2.6720 2.7288 1.5978 2.7998 1.7137 2.1263 2.0129 3.3671 3.0817 1.3932 1.3551 1.4572 3.7645 1.3474 1.3789 4.2426 1.3419 1.3327 1.4069 1.2441 2.4563 1.0492 1.1036 1.2071 1.5356 1.1086 1.2949 1.1172 1.0724 1.0980 1.5767 1.2908 1.0799 4.4618 6.5040 5.6179 11.7394 1.0697 1.0603 1.0379 1.0646 1.0622 1.0452 1.0385 1.0986 1.0990 1.1018 1.0962 1.0947 1.0961 1.1029 1.1003 1.1007 1.1021 1.0893 1.0897 1.0936 1.0937 1.0943 1.0978 1.1027 0.0013 0.0082 0.0061 0.0146 0.0105 0.0180 0.0169 0.0271 0.0438 0.0342 0.0588 0.0748 0.0743 0.0932 0.1125 0.0575 0.0858 0.0598 0.0653 0.1098 0.1374 0.1579 0.1720 0.3495 0.3906 0.2185 0.2141 0.2725 0.3007 0.4452 0.4359 0.4551 0.4855 0.5234 0.8036 0.7488 0.8829 0.9839 1.6740 1.1826 1.0170 1.0085 0.9946 0.3960 0.9521 1.1216 1.2134 1.8463 0.5790 0.6393 0.5837 0.9439 0.6775 0.8421 1.2215 3.1041 1.1967 0.8943 0.7555 0.8596 0.7758 1.1773 1.0075 1.3389 2.3057 1.5962 1.1214 1.3925 1.3379 1.9273 1.3481 2.2733 1.3491 1.5639 1.6822 1.3472 1.6795 1.3315 1.2147 1.4069 2.3461 2.4480 1.4675 2.6078 1.6394 2.0689 1.9671 3.3698 3.1581 1.4591 1.4452 1.5735 4.1135 1.4870 1.5464 4.8979 1.5586 1.5613 1.6696 1.4885 2.9959 1.3571 1.4394 1.5875 2.0292 1.4704 1.7245 1.4933 1.4346 1.4842 2.1557 1.7683 1.4878 6.2483 9.9359 8.8557 20.9293 5.6670 5.7098 5.6197 5.7722 5.7844 5.6981 5.6860 6.0728 6.1448 6.2144 6.2248 6.2386 6.2557 6.3113 6.3386 6.4039 6.4379 6.4018 6.4218 6.5846 6.6294 6.7550 6.8808 7.0060 0.1599 0.1100 0.7997 0.7034 0.1591 1.5582 0.2480 0.4476 0.0600 1.2824 1.3058 1.5289 0.9392 3.8220 5.7824 0.3188 0.4163 0.9817 0.7813 0.0527 0.1419 1.0489 3.9129 6.3899 1.4066 0.8211 0.5543 2.7820 0.1699 2.4586 4.0704 1.6818 1.7437 25.0706 11.4959 10.6583 1.5908 13.7639 0.6950 2.1076 20.2273 4.2459 4.4385 38.4480 6.4997 10.7697 4.1625 29.2082 19.8769 21.2548 34.8367 46.1424 2.9526 17.9370 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oldchk=/home/paulapla/almacen/ADAMA/censo_results/oxpoconazole/gas/CONF9/opt-b3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction oxpoconazole CONF9 gas 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 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6.021666 8.003966 8.297291 6.971364 5.310750 5.632308 4.680741 3.417462 6.503039 4.294581 2.158038 3.865304 6.242795 1.082606 3.398229 2.149674 9.246919 9.027701 6.779690 5.484364 8.642069 8.706762 7.653642 7.820730 8.790916 9.139002 7.900485 6.264677 6.692481 6.191690 4.761632 4.758776 5.509629 7.484350 3.265924 2.474190 4.950154 7.073271 0.000000 2.861542 7.600099 6.654169 6.736936 5.050411 3.556864 6.421735 8.125551 8.622545 5.234873 6.716675 9.079319 8.349166 5.476604 6.107546 4.698981 3.415531 5.422925 3.927328 3.864650 2.158174 4.605490 3.397488 1.081697 2.145799 9.088005 9.434000 5.478828 4.295863 7.070346 7.616058 5.972609 8.954974 9.121073 10.090570 9.436806 8.071142 7.970505 6.499228 5.640330 5.462591 4.754575 6.416059 3.780718 4.949932 2.473332 4.977286 4.286504 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:-5.4036,.6838,.7199;3.3191,-1.2321,-1.0628;1.2061,1.0592,2.101;2.3075,.3569,.2241;.3296,1.6558,.0683;-1.6727,2.4069,-.539;2.255,-.2843,-1.1446;3.5201,-.107,.9726;4.3148,-.6933,-.2034;.9602,-1.0599,-1.4106;2.5543,.6961,-2.2841;4.2428,1.0701,1.6297;3.2024,-1.2115,1.9933;.6495,-2.1642,-.3995;1.3057,.9894,.8919;-.6924,-2.8737,-.6778;-1.8934,-2.0153,-.3524;.5496,2.7201,-.799;-1.0363,1.5424,.2086;-2.3414,-1.9064,.9694;-2.5572,-1.2744,-1.3342;-.6937,3.1581,-1.1595;-3.4168,-1.0887,1.3059;-3.63,-.4439,-1.0171;-4.0523,-.3592,.3041;4.9044,.0786,-.715;4.9757,-1.5051,.0992;1.0671,-1.502,-2.4069;.1358,-.3478,-1.4738;2.8117,.1126,-3.17;3.3958,1.3452,-2.036;1.6898,1.3155,-2.5145;3.6563,1.4717,2.456;4.424,1.8679,.905;5.2067,.7359,2.0233;4.1253,-1.5047,2.5015;2.4915,-.8585,2.7378;2.794,-2.0904,1.4936;1.4592,-2.8973,-.4204;.6214,-1.7515,.6133;-.7332,-3.7878,-.0776;-.7298,-3.1876,-1.7263;1.541,3.0678,-1.0279;-1.4788,.7933,.845;-1.8441,-2.4707,1.752;-2.2296,-1.3377,-2.3665;-.9424,3.9749,-1.8192;-3.758,-1.0134,2.3306;-4.1207,.1447,-1.7805; 0.3712823 0.1388250 0.1260698 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= 9.23D-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 -1513.75351105737 -1513.75351106 1 1.508151586611e+03 -8.580371989471e+03 3.040867524792e+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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0.37325 0.37789 0.37972 0.38547 0.39141 0.39975 0.40277 0.40650 0.40941 0.41887 0.42355 0.42933 0.43489 0.43779 0.44139 0.44430 0.45387 0.46256 0.46696 0.47615 0.47638 0.48129 0.48672 0.49131 0.50415 0.50520 0.50853 0.51157 0.52100 0.52893 0.53179 0.53392 0.53756 0.54409 0.55044 0.55230 0.56194 0.56703 0.57174 0.57568 0.58134 0.58896 0.59451 0.59783 0.60517 0.61236 0.62038 0.62101 0.62640 0.62716 0.63285 0.63965 0.64132 0.64654 0.65298 0.65510 0.66345 0.66699 0.67085 0.67299 0.67614 0.68338 0.68696 0.69209 0.69396 0.69828 0.69864 0.70154 0.70512 0.70707 0.71582 0.71800 0.72126 0.72349 0.73057 0.73415 0.73823 0.74209 0.74809 0.75063 0.75345 0.75417 0.76141 0.76309 0.77286 0.78048 0.78243 0.78453 0.79359 0.80957 0.80974 0.81852 0.81902 0.81972 0.83769 0.83956 0.84360 0.85699 0.85743 0.86570 0.86978 0.87395 0.87876 0.88348 0.88903 0.89640 0.90625 0.91368 0.91963 0.92327 0.93762 0.94040 0.94243 0.94707 0.96088 0.97453 0.97789 0.98365 0.98644 0.99413 0.99895 1.00161 1.00974 1.02127 1.03668 1.03916 1.04878 1.05936 1.06302 1.07689 1.07712 1.08417 1.09270 1.10232 1.11349 1.11541 1.12329 1.13455 1.15059 1.16302 1.16526 1.17578 1.18127 1.19275 1.20706 1.21540 1.22197 1.22622 1.23740 1.25304 1.26317 1.27074 1.27514 1.27938 1.28476 1.30071 1.30841 1.31197 1.32138 1.33107 1.35280 1.36542 1.36933 1.38610 1.38835 1.39891 1.41658 1.42912 1.44144 1.45561 1.45977 1.46800 1.47100 1.47946 1.48781 1.48988 1.49205 1.50428 1.50927 1.51246 1.52447 1.53096 1.53275 1.53956 1.54391 1.55378 1.57151 1.57882 1.58240 1.58616 1.59331 1.59399 1.60961 1.62287 1.62703 1.62933 1.63846 1.63948 1.64451 1.64955 1.65186 1.65645 1.66247 1.66754 1.68101 1.68628 1.69327 1.69408 1.69749 1.70054 1.70296 1.71499 1.71697 1.72507 1.73960 1.74416 1.74650 1.74860 1.76085 1.76402 1.76650 1.77775 1.78056 1.78589 1.79104 1.80018 1.80746 1.81162 1.81882 1.82130 1.82977 1.84396 1.85096 1.85414 1.86399 1.88041 1.89082 1.90100 1.90339 1.90906 1.91920 1.92342 1.93868 1.94429 1.94661 1.94757 1.95741 1.96613 1.97050 1.97793 1.99309 2.00251 2.00592 2.01306 2.01902 2.04115 2.06654 2.07064 2.07885 2.08544 2.09330 2.10396 2.11638 2.12521 2.13282 2.14075 2.14815 2.16715 2.17675 2.18656 2.19119 2.20349 2.21304 2.23244 2.25027 2.25654 2.26855 2.27903 2.28321 2.29092 2.31604 2.32210 2.32402 2.32724 2.34159 2.34547 2.36456 2.36741 2.38384 2.40131 2.41428 2.42056 2.42903 2.43993 2.44822 2.45947 2.46260 2.47511 2.48594 2.49881 2.50894 2.51504 2.51960 2.52958 2.53406 2.54254 2.55654 2.55923 2.56799 2.57890 2.57988 2.58657 2.59336 2.60362 2.61272 2.62373 2.62781 2.63754 2.65016 2.65340 2.65832 2.67081 2.67116 2.67884 2.68360 2.69942 2.70132 2.71512 2.72525 2.73188 2.73592 2.74481 2.75023 2.76137 2.77230 2.77986 2.79337 2.79952 2.80450 2.81181 2.81975 2.82950 2.83711 2.84879 2.85406 2.85701 2.86864 2.87531 2.89162 2.89938 2.90234 2.90606 2.92070 2.93359 2.93750 2.94664 2.95146 2.96174 2.97119 2.97347 2.98311 3.00695 3.00898 3.02229 3.02564 3.04161 3.04701 3.06195 3.08769 3.10441 3.11498 3.11954 3.13110 3.13959 3.15773 3.16880 3.18671 3.20119 3.21351 3.23140 3.26352 3.28286 3.30687 3.31586 3.36818 3.37276 3.39358 3.44673 3.46201 3.46782 3.48305 3.51993 3.53509 3.56962 3.60527 3.60982 3.64728 3.65703 3.69337 3.72582 3.75992 3.76793 3.78219 3.79247 3.80548 3.81029 3.81794 3.82857 3.84306 3.85139 3.86570 3.87026 3.87760 3.90895 3.98205 3.99560 4.02300 4.05936 4.09935 4.10303 4.13587 4.14537 4.15131 4.15537 4.19581 4.24241 4.30488 4.33476 4.34591 4.35527 4.54101 4.76112 4.78617 4.83352 4.83649 5.13385 5.17199 5.20897 5.26510 5.32553 5.48253 5.67244 5.82860 9.80862 23.59702 23.71266 23.78787 23.82329 23.88195 23.88655 23.92151 23.94377 23.95505 23.96409 23.97089 23.97922 23.98356 23.99630 24.01736 24.06549 24.09441 24.17483 24.17802 25.93382 26.17184 26.74603 35.52438 35.60639 35.68578 49.98310 50.04192 215.80356 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 0.196448 0.104932 -0.184701 0.382861 0.189214 0.048585 -1.007520 -0.045398 -0.009714 -0.459059 -0.362073 -0.419413 -0.452228 0.342232 -0.278148 -1.021424 0.981473 0.012174 -0.349531 -0.535612 -0.624669 -0.134310 -0.685254 -0.698515 1.170786 0.156789 0.168923 0.163241 0.204255 0.177871 0.169109 0.184871 0.185660 0.151899 0.150744 0.145700 0.196613 0.167476 0.173681 0.160567 0.161168 0.147862 0.146369 0.171077 0.119596 0.119025 0.128098 0.148223 0.140051 -0.00000 5.6992 -2.2805 -2.0056 6.4579 -159.7207 -158.9816 -156.4187 8.1086 1.5192 -7.6767 -1.3470 -0.6079 1.9549 8.1086 1.5192 -7.6767 158.2659 4.8680 -12.4380 23.6481 2.6021 14.0289 -11.8130 -7.8685 -7.7359 -8.2669 -8295.3900 -2508.4186 -1558.4043 -46.5955 99.0543 -18.4656 -55.1248 -32.2060 -9.4489 -1852.6355 -1580.3806 -668.6961 -44.9642 -9.4671 -4.0992 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-325 PAULAPLA 2021-11-29T00:00:00.000 0 Wavefunction oxpoconazole CONF9 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1513.7535111 RMSD=7.678e-09 Dipole=2.1868966,1.027948,0.7849143 Quadrupole=-0.8673726,-2.2717084,3.1390811,-5.7682177,-0.3965808,-5.5264419 PG=C01 [X(C19H24Cl1N3O2)] 0 -5.2407938856 -0.8112958513 -0.998760112 0 3.3485225046 1.430921096 1.0336268417 0 1.4453050522 -1.3450416814 -1.8640255861 0 2.4210775012 -0.3483090058 -0.0519813149 0 0.4340365828 -1.6227330873 0.1747559252 0 -1.6060017367 -2.285464504 0.7587456213 0 2.2791327128 0.4990603782 1.1926398107 0 3.6818086593 0.0023400975 -0.7821702436 0 4.3979568831 0.7721771862 0.3370797081 0 0.9713422609 1.2962361374 1.2474512927 0 2.4996083947 -0.2881073511 2.4891410668 0 4.4438272562 -1.2573229161 -1.1972304276 0 3.435332575 0.9305525459 -1.9823574843 0 0.7311741952 2.2259110769 0.0573069733 0 1.4644215983 -1.0857966994 -0.6769751346 0 -0.6245067378 2.9593045874 0.1314912169 0 -1.8033169758 2.0508176418 -0.133768932 0 0.5933808742 -2.5360476054 1.210946985 0 -0.9191684472 -1.5437863395 -0.0715384564 0 -2.162559095 1.7324545937 -1.4488379854 0 -2.5326940327 1.4676394214 0.9060479905 0 -0.6722298705 -2.9221959361 1.5527611989 0 -3.215170576 0.8633880289 -1.7231399437 0 -3.5839599848 0.5890231808 0.6530881159 0 -3.9176401963 0.2948605326 -0.6634927722 0 4.9503066048 0.0947936982 1.001386735 0 5.0794381321 1.5317990119 -0.0447720557 0 1.0127598938 1.8899053761 2.1668563147 0 0.1428247608 0.5962494606 1.367034223 0 2.6988399495 0.4291335628 3.2875260469 0 3.3541699635 -0.9612707971 2.4021933307 0 1.6202413484 -0.8707421832 2.7562884677 0 3.9127035074 -1.7881695794 -1.9872173695 0 4.5745800676 -1.9300913756 -0.345899075 0 5.4326333453 -0.9810841909 -1.5737809226 0 4.3907534535 1.1479366426 -2.4681386207 0 2.7747318605 0.4595413828 -2.7075895038 0 2.9967000487 1.8736485306 -1.6548901796 0 1.5394879038 2.9597657265 0.0163284116 0 0.769541432 1.6592927594 -0.8777759477 0 -0.623201017 3.7677000707 -0.6061326008 0 -0.7308714133 3.4334322378 1.1129479975 0 1.5664989964 -2.8355038707 1.5565828754 0 -1.3165674627 -0.9072770494 -0.8454873309 0 -1.6129914622 2.1711089584 -2.2756328954 0 -2.2743088776 1.6946144597 1.9350160157 0 -0.9661658383 -3.6274429218 2.3145115841 0 -3.4876377968 0.6256823531 -2.7435775441 0 -4.1258050982 0.1234077715 1.4652915963 Gaussian 16 29-Nov-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 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:-5.2408,-.8113,-.9988;3.3485,1.4309,1.0336;1.4453,-1.345,-1.864;2.4211,-.3483,-.052;.434,-1.6227,.1748;-1.606,-2.2855,.7587;2.2791,.4991,1.1926;3.6818,.0023,-.7822;4.398,.7722,.3371;.9713,1.2962,1.2475;2.4996,-.2881,2.4891;4.4438,-1.2573,-1.1972;3.4353,.9306,-1.9824;.7312,2.2259,.0573;1.4644,-1.0858,-.677;-.6245,2.9593,.1315;-1.8033,2.0508,-.1338;.5934,-2.536,1.2109;-.9192,-1.5438,-.0715;-2.1626,1.7325,-1.4488;-2.5327,1.4676,.906;-.6722,-2.9222,1.5528;-3.2152,.8634,-1.7231;-3.584,.589,.6531;-3.9176,.2949,-.6635;4.9503,.0948,1.0014;5.0794,1.5318,-.0448;1.0128,1.8899,2.1669;.1428,.5962,1.367;2.6988,.4291,3.2875;3.3542,-.9613,2.4022;1.6202,-.8707,2.7563;3.9127,-1.7882,-1.9872;4.5746,-1.9301,-.3459;5.4326,-.9811,-1.5738;4.3908,1.1479,-2.4681;2.7747,.4595,-2.7076;2.9967,1.8736,-1.6549;1.5395,2.9598,.0163;.7695,1.6593,-.8778;-.6232,3.7677,-.6061;-.7309,3.4334,1.1129;1.5665,-2.8355,1.5566;-1.3166,-.9073,-.8455;-1.613,2.1711,-2.2756;-2.2743,1.6946,1.935;-.9662,-3.6274,2.3145;-3.4876,.6257,-2.7436;-4.1258,.1234,1.4653; oldchk=/home/paulapla/almacen/ADAMA/censo_results/oxpoconazole/gas/CONF9/opt-b3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 CONF9 gas 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 2517.6683581668 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 -0.0689911562 0.000000 9.106838 0.000000 6.762950 4.441238 0.000000 7.734017 2.281306 2.286725 0.000000 5.851433 4.307748 2.292685 2.371476 0.000000 4.298106 6.199548 4.132045 4.541720 2.223064 0.000000 7.941572 1.427321 3.665949 1.512371 2.990397 4.799595 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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:-5.4036,.6838,.7199;3.3191,-1.2321,-1.0628;1.2061,1.0592,2.101;2.3075,.3569,.2241;.3296,1.6558,.0683;-1.6727,2.4069,-.539;2.255,-.2843,-1.1446;3.5201,-.107,.9726;4.3148,-.6933,-.2034;.9602,-1.0599,-1.4106;2.5543,.6961,-2.2841;4.2428,1.0701,1.6297;3.2024,-1.2115,1.9933;.6495,-2.1642,-.3995;1.3057,.9894,.8919;-.6924,-2.8737,-.6778;-1.8934,-2.0153,-.3524;.5496,2.7201,-.799;-1.0363,1.5424,.2086;-2.3414,-1.9064,.9694;-2.5572,-1.2744,-1.3342;-.6937,3.1581,-1.1595;-3.4168,-1.0887,1.3059;-3.63,-.4439,-1.0171;-4.0523,-.3592,.3041;4.9044,.0786,-.715;4.9757,-1.5051,.0992;1.0671,-1.502,-2.4069;.1358,-.3478,-1.4738;2.8117,.1126,-3.17;3.3958,1.3452,-2.036;1.6898,1.3155,-2.5145;3.6563,1.4717,2.456;4.424,1.8679,.905;5.2067,.7359,2.0233;4.1253,-1.5047,2.5015;2.4915,-.8585,2.7378;2.794,-2.0904,1.4936;1.4592,-2.8973,-.4204;.6214,-1.7515,.6133;-.7332,-3.7878,-.0776;-.7298,-3.1876,-1.7263;1.541,3.0678,-1.0279;-1.4788,.7933,.845;-1.8441,-2.4707,1.752;-2.2296,-1.3377,-2.3665;-.9424,3.9749,-1.8192;-3.758,-1.0134,2.3306;-4.1207,.1447,-1.7805; 0.3712823 0.1388250 0.1260698 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= 9.23D-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 -1513.75351105737 -1513.75351106 1 1.508151586611e+03 -8.580371989471e+03 3.040867524792e+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 5.0252 246.73 0.0049 0.000 94 98 -0.27621 95 97 0.45285 95 99 -0.26183 96 97 0.31887 96 98 -0.10228 -1513.56884003 2 Singlet-A 5.0438 245.81 0.0168 0.000 95 97 -0.24224 96 97 0.41518 96 98 0.24531 96 99 0.39166 96 104 -0.10519 3 Singlet-A 5.2313 237.00 0.0029 0.000 95 97 0.17415 96 97 -0.45203 96 98 0.13757 96 99 0.47384 4 Singlet-A 5.2971 234.06 0.0030 0.000 95 97 0.13221 96 98 0.62577 96 99 -0.25769 5 Singlet-A 5.3800 230.45 0.0018 0.000 95 97 0.31831 95 98 0.14816 95 99 0.59190 6 Singlet-A 5.5335 224.06 0.1305 0.000 94 97 0.21307 95 98 0.62378 95 99 -0.13246 7 Singlet-A 5.5452 223.59 0.0090 0.000 89 97 0.16407 89 99 0.22151 91 97 -0.10148 91 99 -0.12453 92 97 0.27853 92 98 0.13641 92 99 0.36199 93 97 -0.17280 93 99 -0.20248 96 99 0.13661 8 Singlet-A 5.7168 216.88 0.0025 0.000 92 99 0.10010 94 99 -0.13235 96 100 0.59893 96 102 -0.19553 96 103 -0.13339 9 Singlet-A 5.7392 216.03 0.0195 0.000 91 97 -0.11799 91 99 -0.13567 92 97 -0.17430 92 99 -0.19916 93 97 -0.13777 93 99 -0.13347 94 97 0.30729 94 98 0.11917 94 99 0.37302 96 100 0.22109 10 Singlet-A 5.8440 212.15 0.0080 0.000 95 100 -0.38139 95 101 0.46793 95 103 0.15374 95 105 0.18173 96 101 0.15142 PT67992.400S 2021-11-29T17:50:16.000 -101.54672 -19.15214 -19.11620 -14.38201 -14.36538 -14.29998 -10.32910 -10.29281 -10.24238 -10.23933 -10.23662 -10.22904 -10.20962 -10.19282 -10.19217 -10.18967 -10.18749 -10.18701 -10.18610 -10.18492 -10.18486 -10.18064 -10.17875 -10.17698 -10.16908 -9.46137 -7.22597 -7.21618 -7.21587 -1.09422 -1.07769 -1.01963 -0.94751 -0.89434 -0.88753 -0.85003 -0.83894 -0.80406 -0.77617 -0.76373 -0.75780 -0.74242 -0.70891 -0.70673 -0.69105 -0.68493 -0.63631 -0.62886 -0.61951 -0.60546 -0.59423 -0.58687 -0.57391 -0.54673 -0.52112 -0.51522 -0.49291 -0.48685 -0.48349 -0.47504 -0.47224 -0.46771 -0.45906 -0.45367 -0.45175 -0.44711 -0.44107 -0.43801 -0.43223 -0.42560 -0.41985 -0.41727 -0.41617 -0.41351 -0.40905 -0.39962 -0.39315 -0.38899 -0.37913 -0.37684 -0.37048 -0.36601 -0.36183 -0.34836 -0.34607 -0.34119 -0.32661 -0.31026 -0.30781 -0.29066 -0.28820 -0.27798 -0.27102 -0.26807 -0.24548 -0.24199 -0.02892 -0.02621 -0.02553 -0.00967 -0.00096 0.00159 0.00842 0.01251 0.01490 0.01974 0.02108 0.02277 0.02957 0.03391 0.03633 0.03929 0.04240 0.04561 0.04822 0.05209 0.05601 0.05713 0.05882 0.06375 0.06684 0.07031 0.07379 0.07560 0.07962 0.08286 0.08659 0.09097 0.09493 0.10104 0.10349 0.10502 0.10772 0.11080 0.11406 0.11491 0.12007 0.12054 0.12160 0.12739 0.12914 0.13249 0.13347 0.13574 0.13990 0.14055 0.14543 0.14719 0.14998 0.15315 0.15577 0.15816 0.15964 0.16144 0.16452 0.16697 0.16965 0.17139 0.17486 0.17562 0.18037 0.18107 0.18401 0.18599 0.18851 0.18925 0.19113 0.19399 0.19519 0.20008 0.20046 0.20368 0.20837 0.21131 0.21196 0.21426 0.21551 0.21722 0.21852 0.22210 0.22521 0.22630 0.22978 0.23266 0.23415 0.23930 0.23992 0.24321 0.24491 0.24819 0.25364 0.25510 0.25616 0.25720 0.26049 0.26177 0.26429 0.26701 0.27230 0.27471 0.27552 0.27868 0.28168 0.28589 0.28915 0.29310 0.29560 0.29764 0.30046 0.30084 0.30368 0.30642 0.31386 0.31524 0.31871 0.32244 0.32351 0.32612 0.33451 0.33528 0.33648 0.34352 0.34510 0.35158 0.35369 0.35711 0.36156 0.36429 0.36838 0.37325 0.37789 0.37972 0.38547 0.39141 0.39975 0.40277 0.40650 0.40941 0.41887 0.42355 0.42933 0.43489 0.43779 0.44139 0.44430 0.45387 0.46256 0.46696 0.47615 0.47638 0.48129 0.48672 0.49131 0.50415 0.50520 0.50853 0.51157 0.52100 0.52893 0.53179 0.53392 0.53756 0.54409 0.55044 0.55230 0.56194 0.56703 0.57174 0.57568 0.58134 0.58896 0.59451 0.59783 0.60517 0.61236 0.62038 0.62101 0.62640 0.62716 0.63285 0.63965 0.64132 0.64654 0.65298 0.65510 0.66345 0.66699 0.67085 0.67299 0.67614 0.68338 0.68696 0.69209 0.69396 0.69828 0.69864 0.70154 0.70512 0.70707 0.71582 0.71800 0.72126 0.72349 0.73057 0.73415 0.73823 0.74209 0.74809 0.75063 0.75345 0.75417 0.76141 0.76309 0.77286 0.78048 0.78243 0.78453 0.79359 0.80957 0.80974 0.81852 0.81902 0.81972 0.83769 0.83956 0.84360 0.85699 0.85743 0.86570 0.86978 0.87395 0.87876 0.88348 0.88903 0.89640 0.90625 0.91368 0.91963 0.92327 0.93762 0.94040 0.94243 0.94707 0.96088 0.97453 0.97789 0.98365 0.98644 0.99413 0.99895 1.00161 1.00974 1.02127 1.03668 1.03916 1.04878 1.05936 1.06302 1.07689 1.07712 1.08417 1.09270 1.10232 1.11349 1.11541 1.12329 1.13455 1.15059 1.16302 1.16526 1.17578 1.18127 1.19275 1.20706 1.21540 1.22197 1.22622 1.23740 1.25304 1.26317 1.27074 1.27514 1.27938 1.28476 1.30071 1.30841 1.31197 1.32138 1.33107 1.35280 1.36542 1.36933 1.38610 1.38835 1.39891 1.41658 1.42912 1.44144 1.45561 1.45977 1.46800 1.47100 1.47946 1.48781 1.48988 1.49205 1.50428 1.50927 1.51246 1.52447 1.53096 1.53275 1.53956 1.54391 1.55378 1.57151 1.57882 1.58240 1.58616 1.59331 1.59399 1.60961 1.62287 1.62703 1.62933 1.63846 1.63948 1.64451 1.64955 1.65186 1.65645 1.66247 1.66754 1.68101 1.68628 1.69327 1.69408 1.69749 1.70054 1.70296 1.71499 1.71697 1.72507 1.73960 1.74416 1.74650 1.74860 1.76085 1.76402 1.76650 1.77775 1.78056 1.78589 1.79104 1.80018 1.80746 1.81162 1.81882 1.82130 1.82977 1.84396 1.85096 1.85414 1.86399 1.88041 1.89082 1.90100 1.90339 1.90906 1.91920 1.92342 1.93868 1.94429 1.94661 1.94757 1.95741 1.96613 1.97050 1.97793 1.99309 2.00251 2.00592 2.01306 2.01902 2.04115 2.06654 2.07064 2.07885 2.08544 2.09330 2.10396 2.11638 2.12521 2.13282 2.14075 2.14815 2.16715 2.17675 2.18656 2.19119 2.20349 2.21304 2.23244 2.25027 2.25654 2.26855 2.27903 2.28321 2.29092 2.31604 2.32210 2.32402 2.32724 2.34159 2.34547 2.36456 2.36741 2.38384 2.40131 2.41428 2.42056 2.42903 2.43993 2.44822 2.45947 2.46260 2.47511 2.48594 2.49881 2.50894 2.51504 2.51960 2.52958 2.53406 2.54254 2.55654 2.55923 2.56799 2.57890 2.57988 2.58657 2.59336 2.60362 2.61272 2.62373 2.62781 2.63754 2.65016 2.65340 2.65832 2.67081 2.67116 2.67884 2.68360 2.69942 2.70132 2.71512 2.72525 2.73188 2.73592 2.74481 2.75023 2.76137 2.77230 2.77986 2.79337 2.79952 2.80450 2.81181 2.81975 2.82950 2.83711 2.84879 2.85406 2.85701 2.86864 2.87531 2.89162 2.89938 2.90234 2.90606 2.92070 2.93359 2.93750 2.94664 2.95146 2.96174 2.97119 2.97347 2.98311 3.00695 3.00898 3.02229 3.02564 3.04161 3.04701 3.06195 3.08769 3.10441 3.11498 3.11954 3.13110 3.13959 3.15773 3.16880 3.18671 3.20119 3.21351 3.23140 3.26352 3.28286 3.30687 3.31586 3.36818 3.37276 3.39358 3.44673 3.46201 3.46782 3.48305 3.51993 3.53509 3.56962 3.60527 3.60982 3.64728 3.65703 3.69337 3.72582 3.75992 3.76793 3.78219 3.79247 3.80548 3.81029 3.81794 3.82857 3.84306 3.85139 3.86570 3.87026 3.87760 3.90895 3.98205 3.99560 4.02300 4.05936 4.09935 4.10303 4.13587 4.14537 4.15131 4.15537 4.19581 4.24241 4.30488 4.33476 4.34591 4.35527 4.54101 4.76112 4.78617 4.83352 4.83649 5.13385 5.17199 5.20897 5.26510 5.32553 5.48253 5.67244 5.82860 9.80862 23.59702 23.71266 23.78787 23.82329 23.88195 23.88655 23.92151 23.94377 23.95505 23.96409 23.97089 23.97922 23.98356 23.99630 24.01736 24.06549 24.09441 24.17483 24.17802 25.93382 26.17184 26.74603 35.52438 35.60639 35.68578 49.98310 50.04192 215.80356 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 0.196448 0.104932 -0.184701 0.382861 0.189214 0.048585 -1.007520 -0.045398 -0.009714 -0.459059 -0.362073 -0.419413 -0.452228 0.342232 -0.278148 -1.021424 0.981473 0.012174 -0.349531 -0.535612 -0.624669 -0.134310 -0.685254 -0.698515 1.170786 0.156789 0.168923 0.163241 0.204255 0.177871 0.169109 0.184871 0.185660 0.151899 0.150744 0.145700 0.196613 0.167476 0.173681 0.160567 0.161168 0.147862 0.146369 0.171077 0.119596 0.119025 0.128098 0.148223 0.140051 -0.00000 5.6992 -2.2805 -2.0056 6.4579 -159.7207 -158.9816 -156.4187 8.1086 1.5192 -7.6767 -1.3470 -0.6079 1.9549 8.1086 1.5192 -7.6767 158.2659 4.8680 -12.4380 23.6481 2.6021 14.0289 -11.8130 -7.8685 -7.7359 -8.2669 -8295.3900 -2508.4186 -1558.4043 -46.5955 99.0543 -18.4656 -55.1248 -32.2060 -9.4489 -1852.6355 -1580.3806 -668.6961 -44.9642 -9.4671 -4.0992 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-325 PAULAPLA 2021-11-29T00:00:00.000 0 Electronic spectrum oxpoconazole CONF9 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1513.7535111 RMSD=8.510e-09 PG=C01 [X(C19H24Cl1N3O2)] 0 -5.2407938856 -0.8112958513 -0.998760112 0 3.3485225046 1.430921096 1.0336268417 0 1.4453050522 -1.3450416814 -1.8640255861 0 2.4210775012 -0.3483090058 -0.0519813149 0 0.4340365828 -1.6227330873 0.1747559252 0 -1.6060017367 -2.285464504 0.7587456213 0 2.2791327128 0.4990603782 1.1926398107 0 3.6818086593 0.0023400975 -0.7821702436 0 4.3979568831 0.7721771862 0.3370797081 0 0.9713422609 1.2962361374 1.2474512927 0 2.4996083947 -0.2881073511 2.4891410668 0 4.4438272562 -1.2573229161 -1.1972304276 0 3.435332575 0.9305525459 -1.9823574843 0 0.7311741952 2.2259110769 0.0573069733 0 1.4644215983 -1.0857966994 -0.6769751346 0 -0.6245067378 2.9593045874 0.1314912169 0 -1.8033169758 2.0508176418 -0.133768932 0 0.5933808742 -2.5360476054 1.210946985 0 -0.9191684472 -1.5437863395 -0.0715384564 0 -2.162559095 1.7324545937 -1.4488379854 0 -2.5326940327 1.4676394214 0.9060479905 0 -0.6722298705 -2.9221959361 1.5527611989 0 -3.215170576 0.8633880289 -1.7231399437 0 -3.5839599848 0.5890231808 0.6530881159 0 -3.9176401963 0.2948605326 -0.6634927722 0 4.9503066048 0.0947936982 1.001386735 0 5.0794381321 1.5317990119 -0.0447720557 0 1.0127598938 1.8899053761 2.1668563147 0 0.1428247608 0.5962494606 1.367034223 0 2.6988399495 0.4291335628 3.2875260469 0 3.3541699635 -0.9612707971 2.4021933307 0 1.6202413484 -0.8707421832 2.7562884677 0 3.9127035074 -1.7881695794 -1.9872173695 0 4.5745800676 -1.9300913756 -0.345899075 0 5.4326333453 -0.9810841909 -1.5737809226 0 4.3907534535 1.1479366426 -2.4681386207 0 2.7747318605 0.4595413828 -2.7075895038 0 2.9967000487 1.8736485306 -1.6548901796 0 1.5394879038 2.9597657265 0.0163284116 0 0.769541432 1.6592927594 -0.8777759477 0 -0.623201017 3.7677000707 -0.6061326008 0 -0.7308714133 3.4334322378 1.1129479975 0 1.5664989964 -2.8355038707 1.5565828754 0 -1.3165674627 -0.9072770494 -0.8454873309 0 -1.6129914622 2.1711089584 -2.2756328954 0 -2.2743088776 1.6946144597 1.9350160157 0 -0.9661658383 -3.6274429218 2.3145115841 0 -3.4876377968 0.6256823531 -2.7435775441 0 -4.1258050982 0.1234077715 1.4652915963 Gaussian 16 29-Nov-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 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 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oldchk=/home/paulapla/almacen/ADAMA/censo_results/oxpoconazole/gas/CONF9/opt-b3 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point oxpoconazole CONF9 gas 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 2517.6683581668 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 -0.0689911562 0.000000 9.106838 0.000000 6.762950 4.441238 0.000000 7.734017 2.281306 2.286725 0.000000 5.851433 4.307748 2.292685 2.371476 0.000000 4.298106 6.199548 4.132045 4.541720 2.223064 0.000000 7.941572 1.427321 3.665949 1.512371 2.990397 4.799595 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6.021666 8.003966 8.297291 6.971364 5.310750 5.632308 4.680741 3.417462 6.503039 4.294581 2.158038 3.865304 6.242795 1.082606 3.398229 2.149674 9.246919 9.027701 6.779690 5.484364 8.642069 8.706762 7.653642 7.820730 8.790916 9.139002 7.900485 6.264677 6.692481 6.191690 4.761632 4.758776 5.509629 7.484350 3.265924 2.474190 4.950154 7.073271 0.000000 2.861542 7.600099 6.654169 6.736936 5.050411 3.556864 6.421735 8.125551 8.622545 5.234873 6.716675 9.079319 8.349166 5.476604 6.107546 4.698981 3.415531 5.422925 3.927328 3.864650 2.158174 4.605490 3.397488 1.081697 2.145799 9.088005 9.434000 5.478828 4.295863 7.070346 7.616058 5.972609 8.954974 9.121073 10.090570 9.436806 8.071142 7.970505 6.499228 5.640330 5.462591 4.754575 6.416059 3.780718 4.949932 2.473332 4.977286 4.286504 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:-5.4036,.6838,.7199;3.3191,-1.2321,-1.0628;1.2061,1.0592,2.101;2.3075,.3569,.2241;.3296,1.6558,.0683;-1.6727,2.4069,-.539;2.255,-.2843,-1.1446;3.5201,-.107,.9726;4.3148,-.6933,-.2034;.9602,-1.0599,-1.4106;2.5543,.6961,-2.2841;4.2428,1.0701,1.6297;3.2024,-1.2115,1.9933;.6495,-2.1642,-.3995;1.3057,.9894,.8919;-.6924,-2.8737,-.6778;-1.8934,-2.0153,-.3524;.5496,2.7201,-.799;-1.0363,1.5424,.2086;-2.3414,-1.9064,.9694;-2.5572,-1.2744,-1.3342;-.6937,3.1581,-1.1595;-3.4168,-1.0887,1.3059;-3.63,-.4439,-1.0171;-4.0523,-.3592,.3041;4.9044,.0786,-.715;4.9757,-1.5051,.0992;1.0671,-1.502,-2.4069;.1358,-.3478,-1.4738;2.8117,.1126,-3.17;3.3958,1.3452,-2.036;1.6898,1.3155,-2.5145;3.6563,1.4717,2.456;4.424,1.8679,.905;5.2067,.7359,2.0233;4.1253,-1.5047,2.5015;2.4915,-.8585,2.7378;2.794,-2.0904,1.4936;1.4592,-2.8973,-.4204;.6214,-1.7515,.6133;-.7332,-3.7878,-.0776;-.7298,-3.1876,-1.7263;1.541,3.0678,-1.0279;-1.4788,.7933,.845;-1.8441,-2.4707,1.752;-2.2296,-1.3377,-2.3665;-.9424,3.9749,-1.8192;-3.758,-1.0134,2.3306;-4.1207,.1447,-1.7805; 0.3712823 0.1388250 0.1260698 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= 1.23D-06 NBF= 1199 NBsUse= 1196 1.00D-06 EigRej= 9.30D-07 NBFU= 1196 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= 1328 1323 1323 1328 1328 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1513.75973596341 -1513.82934206431 -0.069606100895 -1513.82913416011 0.000207904191 -1513.82970021809 -0.000566057971 -1513.82974155499 -0.000041336900 -1513.82974878760 -0.000007232613 -1513.82974979431 -0.000001006707 -1513.82974988735 -0.000000093045 -1513.82974990097 -0.000000013623 -1513.82974990160 -0.000000000629 -1513.82974990131 0.000000000290 -1513.82974990192 -0.000000000608 -1513.82974990 12 1.507844500592e+03 -8.580488781183e+03 3.041215163678e+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. PT71172.900S 2021-11-29T18:39:43.000 -101.54527 -19.15205 -19.11453 -14.38061 -14.36364 -14.29937 -10.32541 -10.29090 -10.24028 -10.23708 -10.23476 -10.22723 -10.20766 -10.19145 -10.19059 -10.18793 -10.18584 -10.18542 -10.18456 -10.18352 -10.18341 -10.17958 -10.17692 -10.17501 -10.16722 -9.46007 -7.22392 -7.21528 -7.21494 -1.09062 -1.07398 -1.01623 -0.94469 -0.89182 -0.88496 -0.84812 -0.83693 -0.80260 -0.77449 -0.76199 -0.75568 -0.74101 -0.70765 -0.70515 -0.68949 -0.68259 -0.63429 -0.62724 -0.61803 -0.60355 -0.59242 -0.58553 -0.57233 -0.54491 -0.51989 -0.51386 -0.49141 -0.48548 -0.48220 -0.47366 -0.47086 -0.46645 -0.45774 -0.45241 -0.45008 -0.44613 -0.43972 -0.43651 -0.43117 -0.42446 -0.41886 -0.41613 -0.41489 -0.41247 -0.40821 -0.39883 -0.39268 -0.38807 -0.37792 -0.37576 -0.36949 -0.36499 -0.36077 -0.34764 -0.34528 -0.34042 -0.32664 -0.30991 -0.30688 -0.29052 -0.28799 -0.27784 -0.27038 -0.26785 -0.24517 -0.24149 -0.02910 -0.02686 -0.02484 -0.01044 -0.00137 0.00091 0.00738 0.01232 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0.77915 0.78355 0.78792 0.79121 0.79598 0.79781 0.80578 0.80969 0.81231 0.81789 0.81974 0.82299 0.82807 0.83163 0.83881 0.84105 0.84860 0.85103 0.85525 0.85854 0.86271 0.86935 0.87312 0.87914 0.88253 0.88712 0.89234 0.89473 0.90649 0.91203 0.91426 0.92287 0.93014 0.93747 0.93833 0.94042 0.94408 0.94736 0.95179 0.95899 0.96051 0.97345 0.97591 0.98298 0.98752 0.99301 0.99893 0.99928 1.00732 1.01116 1.01685 1.02252 1.02444 1.02999 1.03173 1.03796 1.04620 1.05262 1.05513 1.05851 1.06380 1.06825 1.07400 1.07875 1.08042 1.08358 1.08688 1.09171 1.10133 1.10895 1.10962 1.11693 1.11974 1.12334 1.12650 1.13054 1.13298 1.13966 1.14405 1.14614 1.15289 1.15785 1.16055 1.16163 1.16812 1.17151 1.17359 1.18206 1.18297 1.18610 1.18963 1.19484 1.20024 1.20153 1.20641 1.21114 1.21602 1.21939 1.22143 1.23034 1.23427 1.24228 1.24506 1.24705 1.25146 1.25374 1.25639 1.25664 1.26022 1.27154 1.27590 1.27877 1.27932 1.28678 1.28726 1.29180 1.29347 1.29744 1.30179 1.30451 1.30879 1.31192 1.31426 1.31699 1.32472 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2.03365 2.03847 2.04189 2.04338 2.05308 2.06098 2.06915 2.07455 2.07509 2.08398 2.09572 2.09777 2.10054 2.11129 2.11895 2.12244 2.13118 2.13533 2.13843 2.15201 2.15635 2.16881 2.17337 2.17862 2.18410 2.19823 2.19961 2.20560 2.21321 2.22661 2.23242 2.23615 2.23752 2.24578 2.25328 2.26945 2.27862 2.28090 2.29522 2.29614 2.30652 2.31199 2.32116 2.32757 2.33524 2.36342 2.36568 2.37111 2.38954 2.40834 2.40933 2.41773 2.42505 2.43481 2.43597 2.45540 2.45956 2.47211 2.47988 2.48128 2.49092 2.50520 2.51437 2.52561 2.53049 2.54265 2.55974 2.57377 2.58014 2.59113 2.60235 2.61342 2.61718 2.63594 2.65769 2.66139 2.67253 2.68402 2.68667 2.70362 2.71336 2.72547 2.74136 2.74472 2.76256 2.78135 2.78679 2.79329 2.80204 2.81268 2.82384 2.82450 2.83854 2.85055 2.85290 2.85962 2.86964 2.87089 2.87740 2.88289 2.89074 2.89712 2.90079 2.90897 2.91062 2.91355 2.92451 2.93138 2.93776 2.94751 2.95210 2.95796 2.96459 2.96742 2.97276 2.98079 2.98686 2.99330 3.00140 3.00399 3.01012 3.01901 3.02295 3.02948 3.03725 3.04253 3.04694 3.05446 3.06124 3.06875 3.07192 3.07610 3.08293 3.09091 3.10116 3.10652 3.10796 3.11006 3.12159 3.13130 3.14078 3.15284 3.15761 3.16254 3.16645 3.17070 3.17477 3.18233 3.19046 3.19668 3.20600 3.20779 3.21238 3.22325 3.23204 3.23527 3.23774 3.24466 3.24704 3.24901 3.25471 3.26255 3.27137 3.27677 3.28110 3.28532 3.28933 3.30102 3.30553 3.31114 3.31719 3.31923 3.32543 3.33527 3.34534 3.35392 3.35780 3.36340 3.37005 3.37339 3.37809 3.38991 3.39866 3.40084 3.41553 3.41617 3.42602 3.43027 3.43824 3.44015 3.45336 3.45741 3.46104 3.46768 3.48030 3.48452 3.49945 3.50375 3.50723 3.51103 3.51975 3.52935 3.53713 3.54944 3.55551 3.56521 3.57321 3.58290 3.59107 3.59934 3.60172 3.61209 3.61456 3.62766 3.63474 3.64668 3.65374 3.66154 3.67894 3.68578 3.68803 3.70083 3.71350 3.71970 3.73439 3.73712 3.75287 3.75765 3.76384 3.77246 3.78090 3.78535 3.79372 3.80006 3.80348 3.81372 3.82231 3.84077 3.84679 3.85334 3.85975 3.86275 3.87281 3.87782 3.89103 3.89512 3.90376 3.91821 3.93381 3.93617 3.94064 3.95813 3.97201 3.97491 3.98820 3.99914 4.00349 4.00907 4.01808 4.02824 4.03541 4.03867 4.05329 4.05947 4.06684 4.07634 4.08783 4.09427 4.09831 4.11193 4.13771 4.15174 4.16182 4.17847 4.18463 4.19191 4.19722 4.20991 4.21540 4.22716 4.24043 4.24480 4.24741 4.26295 4.27320 4.29403 4.29512 4.30667 4.32340 4.33834 4.34083 4.34248 4.34837 4.35626 4.35943 4.37042 4.37366 4.37982 4.38459 4.39007 4.39409 4.39655 4.40089 4.40594 4.41463 4.42183 4.42755 4.43396 4.44895 4.45334 4.46384 4.46963 4.48041 4.48090 4.49156 4.49999 4.50406 4.50711 4.51791 4.52807 4.53546 4.54383 4.55299 4.56091 4.56731 4.57198 4.57906 4.58535 4.59741 4.60185 4.60970 4.61578 4.62602 4.62750 4.63127 4.64531 4.65484 4.65949 4.66755 4.68134 4.68791 4.70237 4.70898 4.71810 4.73062 4.73888 4.74755 4.75525 4.76071 4.77669 4.78559 4.80457 4.80935 4.81135 4.81486 4.82847 4.83915 4.84215 4.85076 4.86516 4.87406 4.89006 4.92431 4.93105 4.94365 4.96096 4.96317 4.98569 4.98818 4.99669 5.00682 5.01708 5.04941 5.08863 5.10161 5.12591 5.15533 5.17181 5.17819 5.18758 5.21319 5.24179 5.26951 5.27762 5.29318 5.30768 5.34571 5.37552 5.42113 5.43392 5.44254 5.45692 5.47604 5.50429 5.51537 5.51936 5.54437 5.55999 5.58366 5.59777 5.60647 5.64089 5.65308 5.65735 5.67203 5.67442 5.71724 5.74343 5.77342 5.78705 5.81661 5.81920 5.82343 5.83386 5.83900 5.85824 5.87078 5.87763 5.88332 5.88556 5.89027 5.90129 5.91033 5.93086 5.94666 5.95782 5.97235 6.01950 6.02362 6.05501 6.08523 6.13629 6.18772 6.19401 6.30964 6.36503 6.44849 6.49930 6.55413 6.58635 6.65772 6.88979 7.02223 7.11607 7.14342 7.15770 7.18554 7.19208 7.20635 7.21703 7.23952 7.25733 7.26729 7.27537 7.28820 7.29505 7.31828 7.32225 7.33545 7.33946 7.35430 7.35518 7.36238 7.36648 7.37792 7.38706 7.39357 7.40487 7.40944 7.42412 7.43316 7.44105 7.44762 7.46622 7.47675 7.48240 7.50335 7.52665 7.54023 7.56725 7.59157 7.61679 7.61942 7.63220 7.63369 7.64883 7.66254 7.67095 7.70995 7.72645 7.72903 7.77746 7.80404 7.80790 7.81993 7.84450 7.85125 7.86024 7.88045 7.90333 7.90826 7.94661 7.95772 7.97534 7.98418 7.99857 8.01472 8.02556 8.03875 8.04201 8.10162 8.10668 8.13972 8.15483 8.16446 8.18296 8.24816 8.27922 8.28736 8.29285 8.30235 8.30533 8.34831 8.38709 8.40061 8.42938 8.44126 8.45621 8.47307 8.48342 8.50742 8.59844 8.69090 8.71211 8.82324 8.82627 8.85659 9.37254 10.07891 10.46996 10.55011 10.62469 10.63652 10.66248 10.68765 10.70314 10.81659 10.98341 11.11196 11.12335 11.18570 11.45648 11.47640 11.94245 14.45411 14.49214 14.51960 14.57383 14.63301 14.70845 14.88458 14.95134 15.13853 15.17547 24.01073 24.29387 24.31712 24.41261 24.42030 24.44699 24.50010 24.50617 24.53606 24.54513 24.55107 24.95802 24.96568 25.08049 25.26530 25.35969 25.40835 25.56685 25.78400 26.16776 27.11558 28.28244 36.17947 36.22770 36.36100 50.35007 50.52523 216.09309 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 -0.630206 -0.679438 -0.676451 0.216971 -0.528124 -0.807194 0.192515 -0.742057 0.216661 -0.320882 -0.270654 -0.290474 -0.287754 -0.190961 0.791028 -0.665224 1.115263 0.029588 0.213503 -0.413762 -0.400247 0.107999 -0.880968 -0.705990 1.544150 0.154113 0.154947 0.147400 0.246803 0.159801 0.160921 0.221653 0.185824 0.162928 0.154115 0.151759 0.186180 0.187070 0.158299 0.176404 0.134870 0.135771 0.191669 0.288373 0.125359 0.127061 0.170959 0.144719 0.135709 -0.00000 5.5698 -2.2940 -2.0058 6.3489 -159.4173 -158.5166 -156.2419 7.8434 1.3250 -7.3187 -1.3587 -0.4580 1.8167 7.8434 1.3250 -7.3187 154.2329 4.3720 -11.9409 22.8404 1.8911 12.8770 -11.5896 -7.7592 -7.4753 -7.6962 -8285.2977 -2506.0577 -1557.6756 -45.5768 94.6928 -19.1932 -51.2915 -33.0618 -8.0278 -1845.8149 -1579.2555 -668.5868 -42.7354 -9.7842 -5.0525 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-325 PAULAPLA 2021-11-29T00:00:00.000 0 Single Point oxpoconazole CONF9 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1513.8297499 RMSD=3.808e-09 Dipole=2.1361189,1.032795,0.7807887 Quadrupole=-0.894802,-2.0795764,2.9743785,-5.5675104,-0.2765857,-5.2918322 PG=C01 [X(C19H24Cl1N3O2)] 0 -5.2407938856 -0.8112958513 -0.998760112 0 3.3485225046 1.430921096 1.0336268417 0 1.4453050522 -1.3450416814 -1.8640255861 0 2.4210775012 -0.3483090058 -0.0519813149 0 0.4340365828 -1.6227330873 0.1747559252 0 -1.6060017367 -2.285464504 0.7587456213 0 2.2791327128 0.4990603782 1.1926398107 0 3.6818086593 0.0023400975 -0.7821702436 0 4.3979568831 0.7721771862 0.3370797081 0 0.9713422609 1.2962361374 1.2474512927 0 2.4996083947 -0.2881073511 2.4891410668 0 4.4438272562 -1.2573229161 -1.1972304276 0 3.435332575 0.9305525459 -1.9823574843 0 0.7311741952 2.2259110769 0.0573069733 0 1.4644215983 -1.0857966994 -0.6769751346 0 -0.6245067378 2.9593045874 0.1314912169 0 -1.8033169758 2.0508176418 -0.133768932 0 0.5933808742 -2.5360476054 1.210946985 0 -0.9191684472 -1.5437863395 -0.0715384564 0 -2.162559095 1.7324545937 -1.4488379854 0 -2.5326940327 1.4676394214 0.9060479905 0 -0.6722298705 -2.9221959361 1.5527611989 0 -3.215170576 0.8633880289 -1.7231399437 0 -3.5839599848 0.5890231808 0.6530881159 0 -3.9176401963 0.2948605326 -0.6634927722 0 4.9503066048 0.0947936982 1.001386735 0 5.0794381321 1.5317990119 -0.0447720557 0 1.0127598938 1.8899053761 2.1668563147 0 0.1428247608 0.5962494606 1.367034223 0 2.6988399495 0.4291335628 3.2875260469 0 3.3541699635 -0.9612707971 2.4021933307 0 1.6202413484 -0.8707421832 2.7562884677 0 3.9127035074 -1.7881695794 -1.9872173695 0 4.5745800676 -1.9300913756 -0.345899075 0 5.4326333453 -0.9810841909 -1.5737809226 0 4.3907534535 1.1479366426 -2.4681386207 0 2.7747318605 0.4595413828 -2.7075895038 0 2.9967000487 1.8736485306 -1.6548901796 0 1.5394879038 2.9597657265 0.0163284116 0 0.769541432 1.6592927594 -0.8777759477 0 -0.623201017 3.7677000707 -0.6061326008 0 -0.7308714133 3.4334322378 1.1129479975 0 1.5664989964 -2.8355038707 1.5565828754 0 -1.3165674627 -0.9072770494 -0.8454873309 0 -1.6129914622 2.1711089584 -2.2756328954 0 -2.2743088776 1.6946144597 1.9350160157 0 -0.9661658383 -3.6274429218 2.3145115841 0 -3.4876377968 0.6256823531 -2.7435775441 0 -4.1258050982 0.1234077715 1.4652915963