Gaussian 16 GINC-FUENTE ALCAMI Optimization Cyclaniliprole CONF72 water EM64L-G16RevC.01 2-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 49 49 149 149 874 (5D, 7F) 6-311+G(d,p) 141 141 C1[X(C21H17Br2Cl2N5O2)] C1[X(C21H17Br2Cl2N5O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 584.9710000000002 0 1 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;1;2;3;4;7;8;9;10;11;5;6;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nBr0Br0Cl0Cl0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6187,2.4825,.7196;3.9786,-.0939,3.4535;-6.5125,-.3864,-1.8832;2.0411,3.4052,-.7586;-2.2667,-3.5527,.128;-.1248,.6901,-1.3081;-1.0278,-2.637,-1.5426;-1.1165,-.2095,.5085;2.4045,.5311,-.0382;3.4352,.4581,.7938;3.0451,-.1359,-2.1723;1.1605,-3.2896,-.6733;1.1235,-3.7003,.7649;2.0692,-4.3724,-.1848;.034,-3.6351,-1.6173;.5279,-3.716,-3.0523;-2.0142,-2.6393,-.6487;-2.8703,-1.4039,-.6645;-2.3979,-.2328,-.0811;-4.1449,-1.4688,-1.2046;-3.22,.8917,-.074;-4.933,-.3316,-1.1912;-4.4884,.855,-.6297;-.0517,.2703,-.1658;1.2249,.2538,.5717;1.5207,-.0138,1.8883;2.6593,.8524,-1.3983;2.9095,.1308,1.9522;2.5465,2.1654,-1.8333;2.834,2.4467,-3.157;3.3258,.1313,-3.4417;3.2312,1.4044,-3.9774;1.6303,-2.334,-.8874;1.5327,-3.0155,1.4975;.2726,-4.2707,1.1143;1.8457,-5.3911,-.4795;3.1263,-4.1554,-.1038;-.3939,-4.5987,-1.3319;.9349,-2.7572,-3.3811;-.2708,-4.0017,-3.7367;1.3211,-4.4582,-3.133;-.9032,-1.8073,-2.1061;-4.5045,-2.3884,-1.6463;-1.0051,-.6417,1.4163;-5.1262,1.7282,-.6269;.8433,-.2687,2.6867;2.7514,3.4554,-3.5376;3.6376,-.7048,-4.0537;3.4661,1.5803,-5.0173; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6470696/Gau-3496832.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6470696/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Cyclaniliprole CONF72 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 79 79 35 35 16 16 14 14 14 14 14 12 12 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 78.9183361 78.9183361 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 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 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 3 3 3 3 0 0 2 2 2 2 2 0 0 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 -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 R52 1 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 11 11 12 12 12 12 13 13 13 14 14 15 15 16 16 16 17 18 18 19 20 20 21 22 23 24 25 26 26 27 29 30 30 31 31 32 21 28 22 29 17 24 15 17 42 19 24 44 10 25 27 28 27 31 13 14 15 33 14 34 35 36 37 16 38 39 40 41 18 19 20 21 22 43 23 23 45 25 26 28 46 29 30 32 47 32 48 49 1.8767 1.8567 1.7253 1.7168 1.2253 1.2192 1.4592 1.3312 1.0107 1.4107 1.3486 1.0116 1.3266 1.3566 1.4205 1.3135 1.3132 1.3273 1.4962 1.4956 1.5098 1.0861 1.4994 1.083 1.0824 1.0837 1.0822 1.5198 1.0923 1.0924 1.09 1.0893 1.5031 1.391 1.3858 1.393 1.3836 1.0818 1.3853 1.386 1.0814 1.4745 1.3757 1.3977 1.0776 1.3878 1.3835 1.3846 1.0813 1.3845 1.082 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|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 15 15 17 19 19 24 10 10 25 9 27 13 13 14 14 15 12 12 14 14 34 12 12 13 13 36 7 7 7 12 12 16 15 15 15 39 39 40 5 5 7 17 17 19 8 8 18 18 18 22 1 1 19 3 3 20 21 21 22 6 6 8 9 9 24 25 25 28 9 9 11 2 2 10 4 4 27 29 29 32 11 11 32 30 30 31 7 7 7 8 8 8 9 9 9 10 11 12 12 12 12 12 13 13 13 13 13 14 14 14 14 14 15 15 15 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 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 17 42 42 24 44 44 25 27 27 28 31 15 33 15 33 33 34 35 34 35 35 36 37 36 37 37 12 16 38 16 38 38 39 40 41 40 41 41 7 18 18 19 20 20 18 21 21 22 43 43 19 23 23 20 23 23 22 45 45 8 25 25 24 26 26 28 46 46 11 29 29 10 26 26 27 30 30 32 47 47 32 48 48 31 49 49 124.9173 116.3138 117.8488 120.9361 117.9134 120.9089 112.4771 118.2647 129.2493 104.8275 118.3171 121.3149 116.2089 119.4649 116.0135 113.6297 117.8606 118.3176 118.2682 117.6495 114.3247 117.8008 118.21 117.6152 118.6036 114.2281 110.7637 108.7362 107.7563 111.1043 109.3213 109.0821 111.0133 111.6417 110.0555 108.3022 107.7249 107.9669 125.427 120.13 114.4285 119.6095 119.3046 121.0131 119.8451 121.3698 118.7759 118.7914 120.3158 120.8802 119.8272 119.0463 121.1214 119.441 118.9028 121.6557 118.6182 121.169 120.2125 122.9315 121.6302 115.4382 121.712 106.445 131.8427 103.7242 128.3034 127.9713 116.5347 119.9714 123.444 120.8531 126.6209 112.526 120.7249 120.885 118.3846 118.2604 120.7021 121.0375 122.7326 116.5106 120.7568 118.8533 120.666 120.4805 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 42 42 42 15 15 42 42 24 24 44 44 19 19 44 44 25 27 10 10 27 27 10 10 25 25 9 9 31 31 27 27 15 15 33 33 15 15 33 33 13 13 13 14 14 14 33 33 33 34 34 35 35 7 7 7 12 12 12 38 38 38 5 5 7 7 17 17 20 20 17 17 19 19 8 8 18 18 18 18 43 43 1 1 19 19 3 3 20 20 6 6 8 8 9 9 24 24 25 25 46 46 9 9 11 11 4 4 27 27 29 29 47 47 11 11 48 48 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 30 30 30 30 31 31 31 31 15 15 15 15 15 15 17 17 17 17 19 19 19 19 24 24 24 24 10 10 25 25 25 25 27 27 27 27 28 28 27 27 31 31 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 32 32 32 32 12 16 38 12 16 38 5 18 5 18 18 21 18 21 6 25 6 25 28 28 24 26 24 26 11 29 11 29 2 26 9 29 32 48 34 35 34 35 36 37 36 37 7 16 38 7 16 38 7 16 38 36 37 36 37 39 40 41 39 40 41 39 40 41 19 20 19 20 8 21 8 21 22 43 22 43 1 23 1 23 3 23 3 23 22 45 22 45 21 45 21 45 9 26 9 26 28 46 28 46 2 10 2 10 4 30 4 30 32 47 32 47 31 49 31 49 30 49 30 49 -84.7967 152.8442 34.7384 83.9472 -38.4119 -156.5177 -9.3635 172.0319 -177.9501 3.4453 97.8894 -83.2287 -76.5146 102.3672 -0.8927 179.226 173.3434 -6.538 -0.0405 -179.06 -179.7275 0.091 -0.8427 178.9757 81.8645 -95.656 -96.9654 85.514 179.9259 -0.0265 -178.3075 -0.8816 0.1506 -179.8052 -143.4269 1.069 1.8994 146.3953 -3.8738 140.1518 -145.8712 -1.8455 85.4273 -153.6052 -33.1634 156.4387 -82.5938 37.848 -60.7154 60.2521 -179.3061 144.6618 0.2944 0.5966 -143.7708 60.9697 -59.9825 -179.859 -61.1829 177.8649 57.9884 178.2339 57.2817 -62.5948 104.1378 -72.7912 -77.1768 105.8942 0.6098 -178.301 177.4851 -1.4257 178.8127 -2.4694 1.928 -179.3541 0.5333 -178.6337 179.4269 0.2598 178.968 -1.2894 0.2576 -179.9998 -178.8104 0.9871 0.3631 -179.8395 179.9031 0.1036 0.1591 -179.6403 -9.1131 171.1207 170.77 -8.9962 -0.0975 179.5377 179.6951 -0.6696 -179.8693 0.0797 0.4937 -179.5572 -2.4019 178.4377 -179.7434 1.0962 -179.7161 0.3908 -0.5571 179.5498 -0.1038 -179.9452 179.7889 -0.0525 0.3323 -179.826 -179.7137 0.128 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 910 A 874 A 1438 910 4905.4009750413 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= 874 RedAO= T EigKep= 1.24D-06 NBF= 874 NBsUse= 869 1.00D-06 EigRej= 8.87D-07 NBFU= 869 Berny optimization. local minimum Step number 32 out of a maximum of 268 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00332 0.00454 0.00564 0.00741 0.01040 0.01206 0.01562 0.01692 0.01856 0.01907 0.01977 0.02032 0.02053 0.02218 0.02240 0.02259 0.02266 0.02279 0.02286 0.02287 0.02292 0.02298 0.02307 0.02317 0.02341 0.02356 0.02423 0.02497 0.02754 0.02851 0.03144 0.03176 0.03201 0.03449 0.03810 0.04042 0.04203 0.04678 0.04868 0.05362 0.05602 0.05680 0.05828 0.06462 0.08014 0.08960 0.10441 0.10632 0.11147 0.14982 0.15249 0.15755 0.15918 0.15985 0.15995 0.16002 0.16004 0.16017 0.16031 0.16101 0.16138 0.16329 0.17093 0.17596 0.17952 0.19528 0.20557 0.21914 0.22082 0.22738 0.22768 0.23565 0.23581 0.23721 0.24410 0.24524 0.24887 0.24919 0.24986 0.25056 0.25130 0.25372 0.25457 0.25892 0.26380 0.27166 0.28776 0.29007 0.29799 0.30650 0.31399 0.31828 0.32277 0.32998 0.33293 0.34526 0.34573 0.34754 0.34900 0.34934 0.35317 0.35555 0.35726 0.35729 0.35739 0.35753 0.35805 0.35847 0.35923 0.35951 0.36252 0.36988 0.37431 0.39312 0.42757 0.42978 0.43335 0.44302 0.45352 0.45661 0.46009 0.46230 0.47355 0.47466 0.48163 0.48240 0.48466 0.48650 0.49747 0.50441 0.53827 0.56815 0.57257 0.59040 0.60881 0.61979 0.64071 0.91837 0.96170 1.88674 -2.01943468e-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 R52 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 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-1.20433 1.96801 -0.02074 -3.13154 3.08943 -0.02137 3.13353 -0.01854 0.02274 -3.12933 0.03783 -3.10309 -3.13476 0.00751 3.12934 -0.01032 -0.00169 -3.14135 -3.13637 0.00059 0.00457 3.14152 3.14033 0.00335 -0.00318 -3.14016 -0.08985 3.09354 3.03430 -0.06550 -0.00374 -3.13284 3.10090 -0.02820 -3.13267 0.00449 -0.00353 3.13363 -0.02728 3.12726 -3.13017 0.02438 -3.13914 0.00380 -0.01042 3.13252 -0.00532 3.14015 3.13492 -0.00280 0.00953 -3.13593 -3.13323 0.00450 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000623 0.000156 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.494929e-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 R52 1 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 11 11 12 12 12 12 13 13 13 14 14 15 15 16 16 16 17 18 18 19 20 20 21 22 23 24 25 26 26 27 29 30 30 31 31 32 21 28 22 29 17 24 15 17 42 19 24 44 10 25 27 28 27 31 13 14 15 33 14 34 35 36 37 16 38 39 40 41 18 19 20 21 22 43 23 23 45 25 26 28 46 29 30 32 47 32 48 49 1.9143 1.8894 1.7583 1.7492 1.24 1.2325 1.4744 1.3384 1.0139 1.4252 1.3561 1.0124 1.3511 1.3698 1.4332 1.3266 1.3246 1.3393 1.5057 1.5065 1.5163 1.0854 1.5136 1.0834 1.0838 1.0849 1.0837 1.527 1.0914 1.0946 1.0927 1.0922 1.5105 1.3994 1.3931 1.3997 1.388 1.0822 1.3903 1.391 1.0811 1.4798 1.3848 1.4021 1.0771 1.395 1.3888 1.3906 1.0825 1.3909 1.0837 1.0825 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 17 19 19 24 10 10 25 9 27 13 13 14 14 15 12 12 14 14 34 12 12 13 13 36 7 7 7 12 12 16 15 15 15 39 39 40 5 5 7 17 17 19 8 8 18 18 18 22 1 1 19 3 3 20 21 21 22 6 6 8 9 9 24 25 25 28 9 9 11 2 2 10 4 4 27 29 29 32 11 11 32 30 30 31 7 7 7 8 8 8 9 9 9 10 11 12 12 12 12 12 13 13 13 13 13 14 14 14 14 14 15 15 15 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 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 17 42 42 24 44 44 25 27 27 28 31 15 33 15 33 33 34 35 34 35 35 36 37 36 37 37 12 16 38 16 38 38 39 40 41 40 41 41 7 18 18 19 20 20 18 21 21 22 43 43 19 23 23 20 23 23 22 45 45 8 25 25 24 26 26 28 46 46 11 29 29 10 26 26 27 30 30 32 47 47 32 48 48 31 49 49 124.5985 116.332 117.5254 121.8702 117.6971 120.429 112.0659 118.5402 129.3657 104.4446 117.9106 120.4293 116.4438 119.5042 116.5128 113.662 117.7146 117.4901 118.2074 117.6312 114.9744 117.4468 117.9919 117.5938 118.363 114.781 109.8797 109.2309 106.7328 111.8204 109.2414 109.8038 110.5568 111.1487 109.7505 108.5862 108.149 108.5722 124.9355 119.8758 115.1647 120.606 118.6013 120.7689 120.3257 120.9538 118.6965 118.8498 120.1792 120.9682 119.9937 118.5568 121.4494 119.2634 118.7492 121.9873 118.2355 121.1045 120.6595 122.5119 121.9424 115.5378 122.0876 106.5925 131.2866 104.0303 128.1118 127.8536 116.4681 120.1393 123.358 120.5134 126.6199 112.8662 120.949 120.3254 118.7214 118.1376 120.4691 121.3932 122.911 116.3218 120.7672 118.9475 120.6494 120.4027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 17 42 42 42 15 15 42 42 24 24 44 44 19 19 44 44 25 27 10 10 27 27 10 10 25 25 9 9 31 31 27 27 15 15 33 33 15 15 33 33 13 13 13 14 14 14 33 33 33 34 34 35 35 7 7 7 12 12 12 38 38 38 5 5 7 7 17 17 20 20 17 17 19 19 8 8 18 18 18 18 43 43 1 1 19 19 3 3 20 20 6 6 8 8 9 9 24 24 25 25 46 46 9 9 11 11 4 4 27 27 29 29 47 47 11 11 48 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 30 30 30 30 31 31 31 15 15 15 15 15 15 17 17 17 17 19 19 19 19 24 24 24 24 10 10 25 25 25 25 27 27 27 27 28 28 27 27 31 31 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 32 32 32 12 16 38 12 16 38 5 18 5 18 18 21 18 21 6 25 6 25 28 28 24 26 24 26 11 29 11 29 2 26 9 29 32 48 34 35 34 35 36 37 36 37 7 16 38 7 16 38 7 16 38 36 37 36 37 39 40 41 39 40 41 39 40 41 19 20 19 20 8 21 8 21 22 43 22 43 1 23 1 23 3 23 3 23 22 45 22 45 21 45 21 45 9 26 9 26 28 46 28 46 2 10 2 10 4 30 4 30 32 47 32 47 31 49 31 49 30 49 30 -91.5838 145.4087 26.7518 73.8451 -49.1624 -167.8193 -11.3572 170.4367 -176.6277 5.1663 92.6317 -89.1747 -88.0701 90.1236 -3.6835 177.3214 177.0371 -1.958 0.0407 178.2865 -178.0046 0.1162 3.9887 -177.8905 78.1691 -99.7607 -103.9338 78.1364 179.5768 -0.1866 -179.0304 -1.1739 0.1847 -179.7527 -142.9708 1.2219 1.3194 145.5121 -2.7668 141.4229 -145.6708 -1.4811 82.0616 -156.4683 -34.713 152.9567 -85.5732 36.1822 -63.1479 58.3223 -179.9224 145.2966 0.2493 0.0552 -144.9922 60.6729 -59.9951 179.8896 -61.171 178.161 58.0457 177.3978 56.7299 -63.3855 112.6985 -65.5402 -68.9976 112.7638 -1.1934 -179.4274 177.0068 -1.2272 179.5394 -1.0617 1.3038 -179.2974 2.1739 -177.7891 -179.6036 0.4334 179.2991 -0.5901 -0.0949 -179.9841 -179.7032 0.031 0.2603 179.9946 179.927 0.1915 -0.1833 -179.9187 -5.1508 177.2462 173.8506 -3.7524 -0.2128 -179.4969 177.6683 -1.6158 -179.4895 0.2564 -0.2029 179.543 -1.5633 179.1795 -179.3444 1.3984 -179.8591 0.2179 -0.5971 179.4799 -0.3046 179.9169 179.6176 -0.1609 0.5451 -179.6759 -179.5202 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0706977305 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 584.9710000000002 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;1;2;3;4;7;8;9;10;11;5;6;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nBr0Br0Cl0Cl0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6187,2.4825,.7196;3.9786,-.0939,3.4535;-6.5125,-.3864,-1.8832;2.0411,3.4052,-.7586;-2.2667,-3.5527,.128;-.1248,.6901,-1.3081;-1.0278,-2.637,-1.5426;-1.1166,-.2095,.5085;2.4045,.5311,-.0382;3.4351,.4581,.7938;3.0451,-.1359,-2.1723;1.1605,-3.2896,-.6733;1.1235,-3.7003,.7649;2.0692,-4.3724,-.1848;.034,-3.635,-1.6173;.5279,-3.716,-3.0523;-2.0142,-2.6393,-.6487;-2.8703,-1.4039,-.6645;-2.3979,-.2328,-.0811;-4.1449,-1.4688,-1.2046;-3.22,.8917,-.074;-4.933,-.3316,-1.1912;-4.4884,.855,-.6297;-.0517,.2703,-.1658;1.2249,.2538,.5717;1.5207,-.0138,1.8883;2.6593,.8524,-1.3983;2.9095,.1309,1.9522;2.5465,2.1654,-1.8333;2.834,2.4467,-3.157;3.3258,.1313,-3.4417;3.2312,1.4044,-3.9774;1.6303,-2.334,-.8874;1.5327,-3.0155,1.4975;.2726,-4.2707,1.1143;1.8457,-5.3911,-.4795;3.1263,-4.1554,-.1038;-.3939,-4.5987,-1.3319;.9349,-2.7572,-3.3811;-.2708,-4.0017,-3.7367;1.3211,-4.4582,-3.133;-.9032,-1.8073,-2.1061;-4.5045,-2.3884,-1.6463;-1.0051,-.6417,1.4164;-5.1262,1.7282,-.6269;.8433,-.2687,2.6866;2.7514,3.4554,-3.5376;3.6376,-.7048,-4.0537;3.4661,1.5803,-5.0173; 0.000000 7.591903 0.000000 5.492488 11.774176 0.000000 4.974952 5.808592 9.423645 0.000000 6.074358 7.875682 5.665506 8.231351 0.000000 3.680237 6.334528 6.503274 3.516356 4.965025 0.000000 5.818821 7.516239 5.938314 6.822109 2.272532 3.455456 0.000000 3.090031 5.886215 5.904935 4.964121 3.555872 2.256774 3.179264 0.000000 5.441950 3.880834 9.151974 2.985233 6.206799 2.834640 4.907199 3.639362 0.000000 6.383790 2.770235 10.336160 3.610883 7.002933 4.140683 5.912460 4.609252 1.326614 0.000000 6.877311 5.702866 9.565267 3.942757 6.721683 3.387789 4.820869 4.950863 2.325780 3.050005 0.000000 7.038506 5.931703 8.292699 6.752975 3.529506 4.230020 2.443464 4.008572 4.067931 4.622970 3.967907 0.000000 7.227263 5.327868 8.735223 7.324645 3.452685 5.013096 3.329206 4.155583 4.493315 4.757811 5.002431 1.496187 0.000000 8.353732 5.932048 9.613510 7.798787 4.423785 5.630683 3.800905 5.287653 4.917104 5.114469 4.780239 1.495598 1.499358 0.000000 7.065612 7.335708 7.313154 7.370916 2.888975 4.339087 1.459160 4.192469 5.046657 5.842525 4.649600 1.509764 2.620313 2.595684 0.000000 7.908883 8.206874 7.875339 7.632970 4.236822 4.783511 2.421456 5.261051 5.535674 6.377157 4.464110 2.498280 3.863402 3.320959 1.519763 0.000000 5.335793 7.695499 5.180263 7.279592 1.225326 3.884475 1.331160 2.836964 5.472459 6.431926 5.846719 3.240718 3.601258 4.460135 2.474821 3.660398 0.000000 4.133199 8.098288 3.973222 6.874402 2.368531 3.512340 2.384622 2.424461 5.653247 6.734419 6.234790 4.450135 4.823626 5.782823 3.784298 4.753413 1.503144 0.000000 2.839572 7.292027 4.494566 5.779204 3.329019 2.743086 3.129445 1.410718 4.862970 5.938676 5.831705 4.728355 5.013934 6.091162 4.455254 5.433312 2.502072 1.390975 0.000000 4.652402 9.464657 2.690368 7.887997 3.105809 4.564245 3.345887 3.700145 6.946474 8.072378 7.376198 5.634264 6.050984 6.934380 4.725046 5.504408 2.493785 1.385792 2.416932 0.000000 1.876709 8.076831 3.968333 5.870724 4.549996 3.338279 4.406225 2.444708 5.636145 6.725491 6.686565 6.085396 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5.724563 5.039764 5.591586 4.904983 5.523461 2.775275 4.341546 4.064010 4.783119 5.029812 2.963959 2.502151 2.949476 3.686533 0.000000 5.780789 10.231297 2.869089 8.643188 2.980815 5.319554 3.582840 4.598810 7.731419 8.858035 8.116804 5.911057 6.283067 7.090143 4.807558 5.500660 2.688817 2.151196 3.407169 1.082173 3.866620 2.154865 3.410873 5.403574 6.727741 7.415071 7.958656 8.669503 8.381852 8.927129 8.651598 9.052158 6.298534 6.849213 5.788361 7.173073 8.065145 4.749456 5.830800 5.084941 6.466229 3.844103 0.000000 3.468819 5.416527 6.472436 5.305862 3.771587 3.171942 3.672114 1.012352 3.912450 4.639515 5.611039 4.112714 3.783986 5.147474 4.510176 5.775700 3.253055 2.993535 2.096937 4.249747 3.015077 4.740649 4.270906 2.062613 2.549269 2.622168 4.908030 4.016806 5.513927 6.695151 6.724321 7.233393 4.027287 3.441791 3.813578 5.900090 5.683964 4.948300 5.728139 6.323484 6.512504 3.669534 5.072721 0.000000 2.961925 10.164928 2.854315 7.221315 6.089183 5.320000 6.093321 4.613464 7.738483 8.854033 8.759609 8.065860 8.305472 9.435245 7.557189 8.305387 5.388604 3.878456 3.416321 3.407321 2.157491 2.153468 1.081105 5.385790 6.682840 7.326819 7.998968 8.617639 7.805946 8.435313 9.297710 9.171765 7.950586 8.331593 8.099095 9.946953 10.153772 7.945405 8.129149 8.222080 9.366064 5.739795 4.300476 5.106843 0.000000 4.823104 3.258858 8.681738 5.115543 5.410221 4.241749 5.147171 2.917423 3.259366 3.308322 5.416708 4.463775 3.782279 5.032458 5.473615 6.683752 5.057428 5.141261 4.256694 6.449188 5.028790 6.949662 6.362899 3.037618 2.217859 1.077055 4.639294 2.231464 5.398915 6.748394 6.704883 7.318102 4.197966 2.888416 4.151214 5.964874 5.182536 5.947353 6.562404 7.486255 7.157411 5.142919 7.219145 2.222519 7.086015 0.000000 6.866273 8.041440 10.159052 2.879280 9.344508 4.558369 7.294697 6.621495 4.597037 5.391004 3.875620 7.371955 8.358244 8.469318 7.703102 7.421795 8.177857 7.898900 7.148759 8.729462 7.316045 8.840213 8.189189 5.377627 5.406630 6.552252 3.384105 6.470381 2.150637 1.082482 3.389556 2.161889 6.344688 8.126498 9.169631 9.338208 8.321883 8.790930 6.374994 7.952539 7.966207 6.354279 9.445735 7.355821 8.550822 7.477457 0.000000 8.706810 7.611456 10.770574 5.549928 8.013934 4.923234 5.827753 6.797717 4.408039 5.007802 2.062774 5.027063 6.301719 5.673091 5.393357 4.611507 7.106502 7.642101 7.483698 8.634872 8.352813 9.373684 9.265560 5.569472 5.394129 6.439545 3.246574 6.166035 3.801974 3.386647 1.083673 2.156622 4.167808 6.436933 7.220541 6.294077 5.371243 6.379268 3.648237 5.323210 4.637407 5.244266 8.979470 7.412265 10.034145 7.416280 4.301490 0.000000 8.509626 8.749309 10.854655 4.880821 9.343137 5.260676 7.089597 7.464811 5.229165 5.976574 3.368240 6.907058 8.153024 7.827131 7.111592 6.386584 8.245065 8.351654 7.972839 9.177032 8.468845 9.587589 9.272539 6.177530 6.204000 7.399285 3.796842 7.202913 3.375622 2.154169 2.151843 1.082531 5.950948 8.161964 9.018731 8.525156 7.612358 8.172517 5.300317 6.880904 6.696232 6.247252 9.658346 8.226129 9.822220 8.392035 2.506338 2.493092 0.000000 C21H17Br2Cl2N5O2 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 0 584.9710000000002 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;1;2;3;4;7;8;9;10;11;5;6;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nBr0Br0Cl0Cl0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2639,-2.9866,-.8714;4.6522,-.4209,-2.7328;-6.8546,-.007,.0688;1.786,-3.054,1.7288;-2.4786,3.2133,-1.4163;-.3643,-.3138,1.2506;-1.4171,2.6016,.5147;-.9785,-.1435,-.9285;2.397,-.3603,.4937;3.5928,-.3885,-.1345;2.6473,.7581,2.54;.8916,3.225,-.01;1.109,3.2354,-1.4999;1.8307,4.233,-.6196;-.4263,3.6917,.5771;-.2721,4.1488,2.0259;-2.2685,2.4055,-.4993;-3.0332,1.1038,-.4534;-2.3765,-.1157,-.6532;-4.41,1.1461,-.2452;-3.1262,-1.2971,-.6142;-5.1193,-.0466,-.2117;-4.4985,-1.2783,-.3916;-.0571,-.2761,.0576;1.3512,-.3501,-.3909;1.9059,-.3758,-1.6595;2.3754,-.384,1.9265;3.2883,-.3951,-1.4256;2.1218,-1.577,2.6036;2.125,-1.5698,3.9924;2.6546,.7641,3.8792;2.3946,-.3699,4.6414;1.3481,2.4078,.5394;1.6828,2.4238,-1.931;.3012,3.605,-2.1208;1.5008,5.2658,-.6556;2.8939,4.1012,-.4566;-.8204,4.5095,-.0287;.079,3.3238,2.6539;-1.2208,4.5128,2.4275;.462,4.9555,2.0823;-1.2935,1.8431,1.176;-4.9098,2.0953,-.103;-.6878,-.0712,-1.8955;-5.0721,-2.1942,-.3626;1.3961,-.3694,-2.6082;1.9234,-2.4777,4.5465;2.8759,1.7126,4.3543;2.4061,-.3177,5.7226; 0.1129485 0.0620400 0.0578786 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= 873 871 872 872 873 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= 874 RedAO= T EigKep= 1.41D-06 NBF= 874 NBsUse= 869 1.00D-06 EigRej= 9.21D-07 NBFU= 869 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= 874 871 872 873 874 MxSgAt= 49 MxSgA2= 49. 1 -2.70032464e-01 -2.11683243e-01 2.00810986e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 35 35 17 17 8 8 7 7 7 7 7 6 6 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 0.003477759 0.013085515 0.005849960 0.008379381 -0.001764139 0.011932356 -0.014073719 -0.000557634 -0.006199946 -0.004396725 0.011661049 0.008874795 -0.002948222 -0.015231290 0.012125082 -0.002061472 0.005628436 -0.017443360 0.001621406 0.001833046 -0.004127178 0.000458640 -0.002649424 0.006112526 -0.005244150 0.001294005 -0.010047691 0.020198280 0.001739030 -0.000372074 0.001636261 -0.011826300 0.003822369 0.000403624 0.005821437 -0.003243499 -0.003489034 0.001878997 0.009653615 0.007332535 -0.006613928 -0.001646020 0.003195273 -0.005710195 -0.001242452 0.001654999 -0.001158403 -0.004494341 -0.001337620 0.011952370 -0.008023207 -0.001194931 -0.002237300 0.001799918 -0.003515086 -0.001032646 -0.001063231 -0.001086035 -0.004176937 -0.002940918 -0.002840074 -0.004775914 -0.002420185 0.006850107 0.000141103 0.003514515 -0.003008840 0.004247775 -0.000561151 0.006538378 -0.003498051 0.010888321 -0.008862360 -0.001264934 -0.001293828 -0.004218803 -0.002369334 0.008315797 -0.000945717 0.004013785 -0.000740523 -0.006972425 -0.001946530 0.005349256 0.002024971 -0.003788630 -0.004929529 0.000223417 0.004663528 -0.003327110 0.002220923 -0.003006492 -0.008344607 0.000854224 0.001519719 -0.004573357 -0.000788893 0.000482860 -0.000032553 0.000359984 0.001095983 0.000406248 -0.001252031 -0.000229475 -0.000548294 -0.000638731 -0.000748575 -0.000607548 0.001201083 0.000459404 0.000018550 -0.000919746 0.000352891 0.001172700 0.000309767 0.001839202 0.000042883 -0.002119783 -0.000243595 -0.000749526 0.001409838 -0.001304563 0.000448200 -0.000035433 0.002855487 0.000179410 -0.000200914 -0.000498747 -0.000008875 0.000995962 -0.000496010 0.000729289 0.000316791 0.000309053 0.000303099 0.000047692 0.000011474 -0.000391275 -0.000284538 0.001038056 0.000167828 0.000427665 -0.001031086 -0.000916546 0.000296323 0.000235926 -0.001417892 0.020198280 0.005065728 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -7303.81331076307 -7303.81341986203 -0.000109098961 -7303.81341862835 0.000001233680 -7303.81342162998 -0.000003001636 -7303.81342172141 -0.000000091432 -7303.81342173597 -0.000000014554 -7303.81342173817 -0.000000002203 -7303.81342173877 -0.000000000604 -7303.81342173876 0.000000000013 -7303.81342173905 -0.000000000287 -7303.81342173913 -0.000000000085 -7303.81342174 11 7.290305010255e+03 -2.713356260751e+04 7.656351218711e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322947874 LenY= 11322118864 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) PT305662.200S Tue Sep 3 06:43:31 2024 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 Br Br Cl Cl O O N N N N N C C 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 -0.059186 -0.049058 0.405054 0.210064 -0.393981 -0.251503 0.261748 0.191901 0.696293 0.062316 -0.074774 0.378360 -0.542303 -0.406225 -0.454548 -0.651638 -0.474154 -0.161960 0.093395 -0.171100 -0.129005 0.745813 -0.436615 -0.545347 0.027368 -0.197566 -1.704928 -0.225024 1.021612 -0.370821 -0.130224 -0.035866 0.202462 0.187241 0.171994 0.163268 0.168948 0.176397 0.173071 0.164283 0.169589 0.307194 0.190482 0.337204 0.201281 0.192711 0.202669 0.177809 0.185297 -0.00000 -482.84757 -482.84608 -101.57228 -101.56896 -62.50031 -62.49885 -56.32078 -56.31930 -56.31673 -56.31663 -56.31534 -56.31511 -19.12294 -19.10988 -14.42549 -14.36917 -14.36805 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0.22022 0.22133 0.22239 0.22571 0.22679 0.22894 0.23086 0.23399 0.23543 0.23742 0.23945 0.24173 0.24227 0.24456 0.24645 0.24829 0.25379 0.25650 0.25916 0.26047 0.26313 0.26641 0.26854 0.27137 0.27431 0.27479 0.27622 0.27778 0.28046 0.28747 0.29029 0.29176 0.29369 0.29540 0.29637 0.29889 0.30049 0.30511 0.30888 0.31054 0.31108 0.31662 0.31939 0.32021 0.32497 0.32842 0.33019 0.33236 0.33385 0.33663 0.34321 0.34816 0.34933 0.35137 0.35573 0.35736 0.35929 0.36163 0.36401 0.36974 0.37541 0.37803 0.38060 0.38576 0.39263 0.39456 0.39967 0.40434 0.40703 0.40978 0.41249 0.42155 0.42336 0.42588 0.43124 0.43466 0.43812 0.44477 0.44677 0.45018 0.45557 0.45659 0.46250 0.46525 0.46880 0.47002 0.47430 0.48168 0.48703 0.49091 0.49635 0.49852 0.50178 0.50523 0.51281 0.51637 0.52433 0.52661 0.53145 0.53350 0.53611 0.53989 0.54988 0.55368 0.55989 0.56499 0.56735 0.57161 0.57620 0.57913 0.58170 0.58402 0.58924 0.59616 0.60012 0.60488 0.60794 0.61651 0.61835 0.62474 0.62770 0.62808 0.63304 0.63938 0.64375 0.64596 0.64774 0.65072 0.65787 0.66031 0.66223 0.66777 0.67378 0.67658 0.68057 0.68326 0.68641 0.68800 0.69253 0.69660 0.70103 0.70398 0.70482 0.70638 0.71104 0.71778 0.72034 0.72320 0.72689 0.73225 0.73324 0.73794 0.74573 0.74758 0.75360 0.75820 0.75952 0.76265 0.76465 0.77433 0.77740 0.77857 0.78314 0.78918 0.79086 0.79568 0.79939 0.80648 0.81337 0.81502 0.82232 0.82629 0.83357 0.83527 0.83702 0.84408 0.85069 0.85155 0.85679 0.85941 0.86328 0.86479 0.86855 0.87373 0.87493 0.87997 0.88766 0.89023 0.89918 0.90332 0.90554 0.91386 0.91961 0.92653 0.93324 0.93489 0.93996 0.94910 0.95402 0.95525 0.95864 0.96087 0.97223 0.97450 0.98100 0.98198 0.98841 0.99291 1.00098 1.00632 1.01180 1.01793 1.01958 1.02787 1.03161 1.03616 1.04434 1.05066 1.05885 1.06143 1.07000 1.07260 1.07928 1.08443 1.09571 1.10025 1.10384 1.10922 1.11921 1.12433 1.13470 1.14597 1.14845 1.15671 1.16332 1.16701 1.17586 1.18100 1.18692 1.19219 1.20229 1.21360 1.22452 1.23080 1.23431 1.23589 1.25484 1.25851 1.26305 1.26760 1.27776 1.28416 1.28691 1.29779 1.30935 1.32192 1.32828 1.33036 1.33779 1.34101 1.34847 1.35644 1.36269 1.37653 1.37973 1.38784 1.40350 1.41152 1.41873 1.43860 1.44216 1.45346 1.45519 1.47205 1.48663 1.49234 1.49847 1.50983 1.51157 1.51734 1.52793 1.53519 1.53889 1.54875 1.55403 1.56456 1.56911 1.57393 1.58284 1.59349 1.59870 1.60108 1.60421 1.60741 1.61291 1.62298 1.62638 1.63027 1.64181 1.65180 1.65370 1.65984 1.66384 1.67365 1.67611 1.67766 1.68871 1.70444 1.70798 1.71858 1.72027 1.72782 1.73696 1.74844 1.75122 1.75501 1.76233 1.76632 1.77791 1.78810 1.79163 1.80134 1.80626 1.82576 1.82969 1.83907 1.84305 1.85087 1.85768 1.86376 1.86961 1.87865 1.88932 1.89176 1.89636 1.90569 1.91456 1.92135 1.92389 1.92823 1.93013 1.93239 1.94002 1.94231 1.95576 1.96177 1.96829 1.97623 1.98026 2.00465 2.00523 2.01279 2.01774 2.02535 2.03147 2.04494 2.04980 2.05766 2.06465 2.06914 2.07752 2.09109 2.09260 2.09820 2.10097 2.10689 2.11404 2.13003 2.13554 2.14474 2.15586 2.16214 2.16493 2.18442 2.19919 2.21049 2.22135 2.23076 2.23210 2.25206 2.25757 2.26014 2.26954 2.27538 2.29014 2.29272 2.30948 2.31576 2.32431 2.33191 2.34193 2.34810 2.35189 2.36987 2.37878 2.38786 2.39262 2.40114 2.40526 2.42333 2.42502 2.42759 2.46102 2.46350 2.47648 2.49755 2.50061 2.51437 2.52326 2.53645 2.54254 2.54932 2.56645 2.57499 2.57705 2.58376 2.58566 2.59673 2.60884 2.62280 2.63504 2.64308 2.65383 2.66137 2.66572 2.67156 2.67707 2.68814 2.69620 2.71007 2.71538 2.71879 2.72567 2.73621 2.74387 2.74612 2.75448 2.76353 2.76678 2.76826 2.77742 2.78923 2.79840 2.80181 2.81200 2.81777 2.82743 2.83061 2.84775 2.85029 2.86200 2.86485 2.87167 2.87979 2.88334 2.89522 2.89761 2.90727 2.91592 2.92379 2.93578 2.94572 2.94900 2.96029 2.96790 2.97504 2.98889 2.99943 3.00831 3.02145 3.02693 3.03705 3.04134 3.04522 3.06713 3.07661 3.08641 3.09659 3.10831 3.12877 3.14428 3.15262 3.16231 3.17329 3.18683 3.20671 3.22482 3.23587 3.24061 3.26609 3.30912 3.33628 3.34393 3.35687 3.35839 3.36839 3.37259 3.37461 3.39400 3.43417 3.45637 3.48111 3.49456 3.51958 3.52584 3.55635 3.56810 3.58184 3.61938 3.65575 3.66399 3.67838 3.70912 3.72521 3.74342 3.78334 3.80007 3.82864 3.83950 3.84835 3.88985 3.93190 3.96529 3.97191 3.99615 4.01489 4.01754 4.03197 4.03438 4.04882 4.05104 4.08481 4.10057 4.11691 4.14364 4.15792 4.18694 4.22315 4.22969 4.23328 4.23694 4.24856 4.26168 4.31424 4.37794 4.39400 4.40719 4.45449 4.50682 4.54642 4.57319 4.58748 4.62437 4.83347 4.84479 4.86665 4.97676 5.02243 5.12730 5.14514 5.19793 5.25647 5.27686 5.38300 5.43328 5.78812 5.86239 6.77011 6.81259 7.56747 7.58014 7.62031 7.71501 7.77004 7.77597 9.77330 9.85299 23.50061 23.62055 23.74026 23.84507 23.86239 23.87890 23.90328 23.91169 23.92433 23.92937 23.93503 23.94347 23.98766 23.99580 24.02385 24.03218 24.05868 24.06935 24.12436 24.13623 24.14240 25.82624 25.99461 26.12757 26.32525 26.60193 26.77360 35.54166 35.56486 35.63704 35.66456 35.68104 48.01972 48.05608 50.02637 50.06239 215.76486 215.85977 289.76429 289.77743 289.81574 289.91232 289.98835 289.995591020 .834061020 .87963 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 Br Br Cl Cl O O N N N N N C C 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 -0.073112 -0.047888 0.420368 0.268732 -0.425355 -0.272211 0.257529 0.160607 0.737561 0.037391 -0.066665 0.368219 -0.522909 -0.447007 -0.465788 -0.645566 -0.489912 -0.031968 0.109104 -0.189282 -0.079019 0.694532 -0.483409 -0.410769 -0.193883 -0.131943 -1.750129 -0.216416 1.027600 -0.387544 -0.154863 -0.005171 0.201259 0.196268 0.175351 0.163699 0.169232 0.177997 0.173503 0.165656 0.169297 0.305171 0.195217 0.340473 0.205359 0.195269 0.206080 0.181392 0.187944 -0.00000 -6.37398020e-02 -5.77645345e-01 1.83614887e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1620 -1.4682 4.6670 4.8952 -251.8986 -229.7987 -194.4027 10.1438 5.9033 11.7262 -26.5319 -4.4320 30.9640 10.1438 5.9033 11.7262 11.7237 -125.2214 64.0713 43.8822 -64.4701 7.0308 118.4867 -71.7607 29.2068 -34.8192 -13979.3490 -5946.8846 -3630.4298 257.5850 -411.6153 264.9408 268.9553 41.4891 49.7244 -3290.3392 -2876.8575 -1775.6611 122.3060 -168.1067 44.4160 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -7303.8134217 2.72E-9 3.499E-6 -14.411294,-6.3247399,20.7360339,-7.0798282,-15.1039097,0.1544139 C01 [X(C21H17Br2Cl2N5O2)] 0.2651609 0.9786915 -1.6373858 0.000006366 0.000003301 0.000006377 0.000007809 -0.000004245 -0.000003649 -0.000002606 0.000006710 0.000007657 0.000003653 -0.000000389 0.000001290 -0.000002481 0.000001991 0.000002502 0.000001468 -0.000002274 -0.000001866 -0.000002604 0.000005009 0.000000998 0.000006112 0.000006190 0.000001730 0.000001828 0.000005072 -0.000004877 0.000002992 -0.000004744 -0.000001823 -0.000003266 -0.000006048 -0.000002900 -0.000003273 -0.000005639 -0.000001735 -0.000000175 0.000000169 -0.000000581 0.000000623 -0.000001673 -0.000001671 -0.000003516 0.000001743 0.000000869 -0.000004921 -0.000000506 -0.000000237 0.000000704 0.000004810 0.000004601 -0.000001859 0.000000820 0.000004028 0.000001266 0.000001306 0.000002085 -0.000000584 0.000004541 0.000004834 0.000003168 0.000002667 0.000004227 0.000003295 0.000005317 0.000008370 0.000001435 0.000004767 0.000005822 -0.000002267 0.000002607 0.000003591 0.000003060 -0.000003813 -0.000003019 0.000005326 -0.000000933 -0.000002846 0.000001415 -0.000002169 -0.000002340 0.000003384 -0.000004375 -0.000003366 0.000000544 -0.000005230 -0.000004608 0.000000750 -0.000002625 -0.000003486 0.000000385 -0.000001701 -0.000004315 -0.000001913 -0.000002562 -0.000004488 -0.000000431 0.000000316 -0.000002384 0.000001189 -0.000001740 -0.000002443 0.000000329 -0.000000451 -0.000000738 -0.000004104 -0.000001301 -0.000002382 -0.000001923 -0.000002890 -0.000003812 -0.000003846 0.000000098 -0.000000893 -0.000004856 -0.000000085 -0.000000153 -0.000006602 0.000000651 0.000000568 -0.000006242 -0.000000861 -0.000001438 -0.000003669 -0.000001923 0.000000346 -0.000002326 0.000004813 0.000006560 0.000001732 -0.000001856 0.000000325 0.000003153 0.000005213 0.000006952 0.000007762 -0.000000167 -0.000000443 0.000000500 -0.000001768 -0.000002547 -0.000003710 -0.000002919 -0.000004820 -0.000003073 -0.000003222 -0.000003871 584.9710000000002 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;1;2;3;4;7;8;9;10;11;5;6;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nBr0Br0Cl0Cl0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6111,2.4984,.7698;3.9719,-.1481,3.5158;-6.6289,-.3676,-1.7758;1.8655,3.3184,-.7971;-2.3863,-3.6657,-.0882;-.0872,.4583,-1.4035;-1.008,-2.5875,-1.5604;-1.1196,-.2294,.498;2.4439,.4402,-.0646;3.4774,.3717,.8029;3.2078,-.1705,-2.1963;1.1889,-3.2221,-.6859;1.0949,-3.5639,.7775;2.0674,-4.3046,-.1149;.0666,-3.5944,-1.6351;.5555,-3.7021,-3.0777;-2.0638,-2.6622,-.7413;-2.9143,-1.4157,-.6745;-2.423,-.249,-.0781;-4.2096,-1.464,-1.1852;-3.2497,.8793,-.0273;-4.999,-.3243,-1.1177;-4.5396,.8575,-.5457;-.0302,.1614,-.2087;1.2433,.1868,.5444;1.5205,-.0559,1.8793;2.7159,.7896,-1.4277;2.9142,.0712,1.9657;2.5031,2.0947,-1.8721;2.7928,2.405,-3.1945;3.4913,.1298,-3.4703;3.295,1.3967,-4.0098;1.675,-2.2836,-.9328;1.4938,-2.8501,1.4883;.2123,-4.0973,1.111;1.8295,-5.3307,-.3747;3.1256,-4.097,-.0072;-.3702,-4.5439,-1.3209;.9544,-2.7422,-3.421;-.2543,-4.0021,-3.7471;1.3536,-4.4448,-3.1424;-.8181,-1.6937,-1.9999;-4.5837,-2.3747,-1.6342;-1.0291,-.509,1.4667;-5.1734,1.7323,-.5034;.8288,-.299,2.6683;2.6305,3.4067,-3.5715;3.8884,-.6756,-4.0769;3.5335,1.5933,-5.0473; Gaussian 16 GINC-FUENTE ALCAMI Optimization Cyclaniliprole CONF72 water EM64L-G16RevC.01 141 C1[X(C21H17Br2Cl2N5O2)] 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 0 584.9710000000002 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;1;2;3;4;7;8;9;10;11;5;6;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nBr0Br0Cl0Cl0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6111,2.4984,.7698;3.9719,-.1481,3.5158;-6.6289,-.3676,-1.7758;1.8655,3.3184,-.7971;-2.3863,-3.6657,-.0882;-.0872,.4583,-1.4035;-1.008,-2.5875,-1.5604;-1.1196,-.2294,.498;2.4439,.4402,-.0646;3.4774,.3717,.8029;3.2078,-.1705,-2.1963;1.1889,-3.2221,-.6859;1.0949,-3.5639,.7775;2.0674,-4.3046,-.1149;.0666,-3.5944,-1.6351;.5555,-3.7021,-3.0777;-2.0638,-2.6622,-.7413;-2.9143,-1.4157,-.6745;-2.423,-.249,-.0781;-4.2096,-1.464,-1.1852;-3.2497,.8793,-.0273;-4.999,-.3243,-1.1177;-4.5396,.8575,-.5457;-.0302,.1614,-.2087;1.2433,.1868,.5444;1.5205,-.0559,1.8793;2.7159,.7896,-1.4277;2.9142,.0712,1.9657;2.5031,2.0947,-1.8721;2.7928,2.405,-3.1945;3.4913,.1298,-3.4703;3.295,1.3967,-4.0098;1.675,-2.2836,-.9328;1.4938,-2.8501,1.4883;.2123,-4.0973,1.111;1.8295,-5.3307,-.3747;3.1256,-4.097,-.0072;-.3702,-4.5439,-1.3209;.9544,-2.7422,-3.421;-.2543,-4.0021,-3.7471;1.3536,-4.4448,-3.1424;-.8181,-1.6937,-1.9999;-4.5837,-2.3747,-1.6342;-1.0291,-.509,1.4667;-5.1734,1.7323,-.5034;.8288,-.299,2.6683;2.6305,3.4067,-3.5715;3.8884,-.6756,-4.0769;3.5335,1.5933,-5.0473; Optimization Cyclaniliprole CONF72 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 79 79 35 35 16 16 14 14 14 14 14 12 12 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 78.9183361 78.9183361 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 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 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 3 3 3 3 0 0 2 2 2 2 2 0 0 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 24.5000000 24.5000000 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "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 R52 1 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 11 11 12 12 12 12 13 13 13 14 14 15 15 16 16 16 17 18 18 19 20 20 21 22 23 24 25 26 26 27 29 30 30 31 31 32 21 28 22 29 17 24 15 17 42 19 24 44 10 25 27 28 27 31 13 14 15 33 14 34 35 36 37 16 38 39 40 41 18 19 20 21 22 43 23 23 45 25 26 28 46 29 30 32 47 32 48 49 1.9143 1.8894 1.7583 1.7492 1.24 1.2325 1.4744 1.3384 1.0139 1.4252 1.3561 1.0124 1.3511 1.3698 1.4332 1.3266 1.3246 1.3393 1.5057 1.5065 1.5163 1.0854 1.5136 1.0834 1.0838 1.0849 1.0837 1.527 1.0914 1.0946 1.0927 1.0922 1.5105 1.3994 1.3931 1.3997 1.388 1.0822 1.3903 1.391 1.0811 1.4798 1.3848 1.4021 1.0771 1.395 1.3888 1.3906 1.0825 1.3909 1.0837 1.0825 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 15 15 17 19 19 24 10 10 25 9 27 13 13 14 14 15 12 12 14 14 34 12 12 13 13 36 7 7 7 12 12 16 15 15 15 39 39 40 5 5 7 17 17 19 8 8 18 18 18 22 1 1 19 3 3 20 21 21 22 6 6 8 9 9 24 25 25 28 9 9 11 2 2 10 4 4 27 29 29 32 11 11 32 30 30 31 7 7 7 8 8 8 9 9 9 10 11 12 12 12 12 12 13 13 13 13 13 14 14 14 14 14 15 15 15 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 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 17 42 42 24 44 44 25 27 27 28 31 15 33 15 33 33 34 35 34 35 35 36 37 36 37 37 12 16 38 16 38 38 39 40 41 40 41 41 7 18 18 19 20 20 18 21 21 22 43 43 19 23 23 20 23 23 22 45 45 8 25 25 24 26 26 28 46 46 11 29 29 10 26 26 27 30 30 32 47 47 32 48 48 31 49 49 124.5985 116.332 117.5254 121.8702 117.6971 120.429 112.0659 118.5402 129.3657 104.4446 117.9106 120.4293 116.4438 119.5042 116.5128 113.662 117.7146 117.4901 118.2074 117.6312 114.9744 117.4468 117.9919 117.5938 118.363 114.781 109.8797 109.2309 106.7328 111.8204 109.2414 109.8038 110.5568 111.1487 109.7505 108.5862 108.149 108.5722 124.9355 119.8758 115.1647 120.606 118.6013 120.7689 120.3257 120.9538 118.6965 118.8498 120.1792 120.9682 119.9937 118.5568 121.4494 119.2634 118.7492 121.9873 118.2355 121.1045 120.6595 122.5119 121.9424 115.5378 122.0876 106.5925 131.2866 104.0303 128.1118 127.8536 116.4681 120.1393 123.358 120.5134 126.6199 112.8662 120.949 120.3254 118.7214 118.1376 120.4691 121.3932 122.911 116.3218 120.7672 118.9475 120.6494 120.4027 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 17 17 17 42 42 42 15 15 42 42 24 24 44 44 19 19 44 44 25 27 10 10 27 27 10 10 25 25 9 9 31 31 27 27 15 15 33 33 15 15 33 33 13 13 13 14 14 14 33 33 33 34 34 35 35 7 7 7 12 12 12 38 38 38 5 5 7 7 17 17 20 20 17 17 19 19 8 8 18 18 18 18 43 43 1 1 19 19 3 3 20 20 6 6 8 8 9 9 24 24 25 25 46 46 9 9 11 11 4 4 27 27 29 29 47 47 11 11 48 48 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 30 30 30 30 31 31 31 31 15 15 15 15 15 15 17 17 17 17 19 19 19 19 24 24 24 24 10 10 25 25 25 25 27 27 27 27 28 28 27 27 31 31 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 32 32 32 32 12 16 38 12 16 38 5 18 5 18 18 21 18 21 6 25 6 25 28 28 24 26 24 26 11 29 11 29 2 26 9 29 32 48 34 35 34 35 36 37 36 37 7 16 38 7 16 38 7 16 38 36 37 36 37 39 40 41 39 40 41 39 40 41 19 20 19 20 8 21 8 21 22 43 22 43 1 23 1 23 3 23 3 23 22 45 22 45 21 45 21 45 9 26 9 26 28 46 28 46 2 10 2 10 4 30 4 30 32 47 32 47 31 49 31 49 30 49 30 49 -91.5838 145.4087 26.7518 73.8451 -49.1624 -167.8193 -11.3572 170.4367 -176.6277 5.1663 92.6317 -89.1747 -88.0701 90.1236 -3.6835 177.3214 177.0371 -1.958 0.0407 178.2865 -178.0046 0.1162 3.9887 -177.8905 78.1691 -99.7607 -103.9338 78.1364 179.5768 -0.1866 -179.0304 -1.1739 0.1847 -179.7527 -142.9708 1.2219 1.3194 145.5121 -2.7668 141.4229 -145.6708 -1.4811 82.0616 -156.4683 -34.713 152.9567 -85.5732 36.1822 -63.1479 58.3223 -179.9224 145.2966 0.2493 0.0552 -144.9922 60.6729 -59.9951 179.8896 -61.171 178.161 58.0457 177.3978 56.7299 -63.3855 112.6985 -65.5402 -68.9976 112.7638 -1.1934 -179.4274 177.0068 -1.2272 179.5394 -1.0617 1.3038 -179.2974 2.1739 -177.7891 -179.6036 0.4334 179.2991 -0.5901 -0.0949 -179.9841 -179.7032 0.031 0.2603 179.9946 179.927 0.1915 -0.1833 -179.9187 -5.1508 177.2462 173.8506 -3.7524 -0.2128 -179.4969 177.6683 -1.6158 -179.4895 0.2564 -0.2029 179.543 -1.5633 179.1795 -179.3444 1.3984 -179.8591 0.2179 -0.5971 179.4799 -0.3046 179.9169 179.6176 -0.1609 0.5451 -179.6759 -179.5202 0.2588 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00220 0.00118 0.00298 0.00350 0.00386 0.00560 0.00669 0.00730 0.00825 0.01232 0.01260 0.01576 0.01633 0.01673 0.01720 0.01728 0.01764 0.01895 0.01932 0.02028 0.02110 0.02406 0.02449 0.02488 0.02651 0.02710 0.02736 0.02771 0.02929 0.02976 0.03029 0.03064 0.03166 0.03257 0.03312 0.03642 0.03745 0.03942 0.04421 0.04528 0.04829 0.04960 0.05310 0.05370 0.05724 0.05769 0.05863 0.06207 0.06658 0.07687 0.09130 0.10366 0.10819 0.11676 0.11937 0.12247 0.12252 0.12293 0.12638 0.12981 0.13419 0.14158 0.14379 0.14858 0.15139 0.15537 0.15960 0.16080 0.16578 0.17265 0.17775 0.17942 0.18054 0.18549 0.19063 0.19347 0.19730 0.19901 0.20015 0.20324 0.20897 0.21743 0.21812 0.22091 0.22706 0.22768 0.23175 0.24007 0.24127 0.24883 0.25364 0.25479 0.26301 0.26599 0.28407 0.29029 0.29603 0.31021 0.31395 0.32308 0.32765 0.33261 0.33587 0.34166 0.34264 0.34726 0.35006 0.35074 0.35335 0.35461 0.35620 0.35837 0.35903 0.36248 0.36329 0.36357 0.36472 0.37019 0.37699 0.38808 0.40636 0.41718 0.43798 0.44542 0.44886 0.45047 0.45795 0.45924 0.46102 0.46541 0.47505 0.48223 0.48360 0.49795 0.50235 0.50822 0.54865 0.56170 0.71961 0.75446 1.09362 Angle between quadratic step and forces= 75.87 degrees. 1 2 0.00044792 0.00000007 0.00000002 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 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 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 3.61744 3.57039 3.32274 3.30547 2.34324 2.32902 2.78629 2.52930 1.91597 2.69317 2.56260 1.91307 2.55317 2.58851 2.70836 2.50683 2.50317 2.53084 2.84539 2.84691 2.86547 2.05104 2.86021 2.04736 2.04811 2.05008 2.04797 2.88562 2.06236 2.06858 2.06483 2.06395 2.85434 2.64440 2.63262 2.64513 2.62294 2.04501 2.62733 2.62864 2.04299 2.79634 2.61693 2.64964 2.03534 2.63624 2.62449 2.62784 2.04559 2.62840 2.04784 2.04569 2.17465 2.03038 2.05121 2.12704 2.05420 2.10188 1.95592 2.06892 2.25786 1.82290 2.05793 2.10189 2.03233 2.08574 2.03353 1.98378 2.05451 2.05059 2.06311 2.05305 2.00668 2.04983 2.05935 2.05240 2.06582 2.00331 1.91776 1.90644 1.86284 1.95163 1.90662 1.91644 1.92958 1.93991 1.91551 1.89519 1.88756 1.89494 2.18054 2.09223 2.01000 2.10497 2.06998 2.10781 2.10008 2.11104 2.07165 2.07432 2.09752 2.11129 2.09429 2.06921 2.11969 2.08154 2.07257 2.12908 2.06360 2.11367 2.10590 2.13824 2.12830 2.01651 2.13083 1.86039 2.29138 1.81567 2.23597 2.23147 2.03275 2.09683 2.15300 2.10336 2.20993 1.96989 2.11096 2.10007 2.07208 2.06189 2.10258 2.11871 2.14520 2.03020 2.10778 2.07603 2.10573 2.10142 -1.59844 2.53786 0.46691 1.28884 -0.85805 -2.92900 -0.19822 2.97468 -3.08273 0.09017 1.61673 -1.55639 -1.53711 1.57295 -0.06429 3.09484 3.08988 -0.03417 0.00071 3.11169 -3.10677 0.00203 0.06962 -3.10477 1.36431 -1.74115 -1.81399 1.36374 3.13421 -0.00326 -3.12467 -0.02049 0.00322 -3.13728 -2.49531 0.02133 0.02303 2.53967 -0.04829 2.46829 -2.54243 -0.02585 1.43224 -2.73089 -0.60586 2.66960 -1.49353 0.63150 -1.10214 1.01792 -3.14024 2.53590 0.00435 0.00096 -2.53059 1.05894 -1.04711 3.13967 -1.06764 3.10950 1.01309 3.09618 0.99012 -1.10628 1.96696 -1.14389 -1.20423 1.96810 -0.02083 -3.13160 3.08935 -0.02142 3.13355 -0.01853 0.02276 -3.12933 0.03794 -3.10301 -3.13467 0.00756 3.12936 -0.01030 -0.00166 -3.14131 -3.13641 0.00054 0.00454 3.14150 3.14032 0.00334 -0.00320 -3.14017 -0.08990 3.09353 3.03427 -0.06549 -0.00371 -3.13281 3.10090 -0.02820 -3.13268 0.00448 -0.00354 3.13362 -0.02728 3.12727 -3.13015 0.02441 -3.13913 0.00380 -0.01042 3.13252 -0.00532 3.14014 3.13492 -0.00281 0.00951 -3.13594 -3.13322 0.00452 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -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 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00042 -0.00003 0.00010 0.00002 0.00004 -0.00013 -0.00011 -0.00017 -0.00016 -0.00001 -0.00001 0.00004 0.00001 0.00004 0.00003 -0.00004 -0.00002 0.00004 0.00005 0.00002 0.00003 -0.00002 -0.00001 -0.00003 -0.00002 0.00004 0.00004 0.00003 0.00006 0.00006 0.00005 0.00007 0.00007 0.00005 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00000 0.00003 0.00011 0.00009 0.00008 0.00006 -0.00003 -0.00003 -0.00000 0.00000 -0.00013 -0.00009 -0.00011 -0.00007 -0.00003 -0.00004 -0.00003 -0.00004 0.00007 0.00006 0.00003 0.00002 0.00002 0.00003 0.00002 0.00003 0.00015 0.00013 0.00015 0.00013 -0.00003 -0.00004 -0.00000 -0.00002 -0.00002 0.00001 -0.00000 0.00002 0.00002 -0.00001 0.00002 -0.00001 -0.00004 -0.00003 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00002 0.00002 0.00000 0.00000 3.61744 3.57039 3.32276 3.30549 2.34324 2.32902 2.78630 2.52930 1.91596 2.69318 2.56260 1.91307 2.55318 2.58852 2.70835 2.50683 2.50317 2.53084 2.84539 2.84691 2.86547 2.05105 2.86021 2.04735 2.04811 2.05008 2.04797 2.88562 2.06236 2.06857 2.06483 2.06394 2.85434 2.64440 2.63262 2.64513 2.62294 2.04501 2.62733 2.62863 2.04299 2.79635 2.61693 2.64964 2.03534 2.63623 2.62449 2.62785 2.04560 2.62840 2.04784 2.04569 2.17465 2.03039 2.05121 2.12700 2.05421 2.10192 1.95592 2.06891 2.25786 1.82291 2.05792 2.10190 2.03231 2.08577 2.03352 1.98377 2.05451 2.05059 2.06311 2.05304 2.00669 2.04983 2.05935 2.05239 2.06583 2.00331 1.91777 1.90643 1.86285 1.95163 1.90662 1.91643 1.92958 1.93991 1.91551 1.89519 1.88756 1.89494 2.18053 2.09221 2.01002 2.10496 2.07000 2.10781 2.10008 2.11103 2.07165 2.07432 2.09752 2.11130 2.09429 2.06920 2.11969 2.08154 2.07256 2.12909 2.06360 2.11367 2.10590 2.13823 2.12829 2.01653 2.13083 1.86038 2.29139 1.81568 2.23598 2.23145 2.03275 2.09682 2.15301 2.10336 2.20994 1.96988 2.11095 2.10008 2.07208 2.06189 2.10258 2.11871 2.14521 2.03020 2.10778 2.07603 2.10573 2.10142 -1.59826 2.53804 0.46710 1.28911 -0.85778 -2.92872 -0.19822 2.97467 -3.08282 0.09007 1.61671 -1.55639 -1.53655 1.57354 -0.06411 3.09502 3.08946 -0.03460 0.00068 3.11179 -3.10675 0.00206 0.06949 -3.10488 1.36414 -1.74131 -1.81400 1.36373 3.13424 -0.00324 -3.12463 -0.02046 0.00318 -3.13730 -2.49527 0.02138 0.02304 2.53969 -0.04831 2.46828 -2.54246 -0.02587 1.43229 -2.73085 -0.60583 2.66966 -1.49347 0.63155 -1.10207 1.01798 -3.14018 2.53590 0.00434 0.00097 -2.53059 1.05893 -1.04713 3.13965 -1.06766 3.10948 1.01307 3.09616 0.99011 -1.10630 1.96694 -1.14388 -1.20424 1.96813 -0.02072 -3.13151 3.08943 -0.02136 3.13352 -0.01856 0.02275 -3.12933 0.03781 -3.10310 -3.13478 0.00749 3.12933 -0.01034 -0.00169 -3.14136 -3.13634 0.00060 0.00458 3.14152 3.14033 0.00337 -0.00317 -3.14014 -0.08975 3.09366 3.03441 -0.06537 -0.00374 -3.13285 3.10089 -0.02822 -3.13270 0.00448 -0.00355 3.13364 -0.02727 3.12726 -3.13013 0.02440 -3.13918 0.00377 -0.01043 3.13251 -0.00531 3.14015 3.13492 -0.00281 0.00953 -3.13591 -3.13322 0.00452 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.001595 0.000448 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.386026e-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 R52 1 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 11 11 12 12 12 12 13 13 13 14 14 15 15 16 16 16 17 18 18 19 20 20 21 22 23 24 25 26 26 27 29 30 30 31 31 32 21 28 22 29 17 24 15 17 42 19 24 44 10 25 27 28 27 31 13 14 15 33 14 34 35 36 37 16 38 39 40 41 18 19 20 21 22 43 23 23 45 25 26 28 46 29 30 32 47 32 48 49 1.9143 1.8894 1.7583 1.7492 1.24 1.2325 1.4744 1.3384 1.0139 1.4252 1.3561 1.0124 1.3511 1.3698 1.4332 1.3266 1.3246 1.3393 1.5057 1.5065 1.5163 1.0854 1.5136 1.0834 1.0838 1.0849 1.0837 1.527 1.0914 1.0946 1.0927 1.0922 1.5105 1.3994 1.3931 1.3997 1.388 1.0822 1.3903 1.391 1.0811 1.4798 1.3848 1.4021 1.0771 1.395 1.3888 1.3906 1.0825 1.3909 1.0837 1.0825 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 17 19 19 24 10 10 25 9 27 13 13 14 14 15 12 12 14 14 34 12 12 13 13 36 7 7 7 12 12 16 15 15 15 39 39 40 5 5 7 17 17 19 8 8 18 18 18 22 1 1 19 3 3 20 21 21 22 6 6 8 9 9 24 25 25 28 9 9 11 2 2 10 4 4 27 29 29 32 11 11 32 30 30 31 7 7 7 8 8 8 9 9 9 10 11 12 12 12 12 12 13 13 13 13 13 14 14 14 14 14 15 15 15 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 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 17 42 42 24 44 44 25 27 27 28 31 15 33 15 33 33 34 35 34 35 35 36 37 36 37 37 12 16 38 16 38 38 39 40 41 40 41 41 7 18 18 19 20 20 18 21 21 22 43 43 19 23 23 20 23 23 22 45 45 8 25 25 24 26 26 28 46 46 11 29 29 10 26 26 27 30 30 32 47 47 32 48 48 31 49 49 124.5985 116.332 117.5254 121.8702 117.6971 120.429 112.0659 118.5402 129.3657 104.4446 117.9106 120.4293 116.4438 119.5042 116.5128 113.662 117.7146 117.4901 118.2074 117.6312 114.9744 117.4468 117.9919 117.5938 118.363 114.781 109.8797 109.2309 106.7328 111.8204 109.2414 109.8038 110.5568 111.1487 109.7505 108.5862 108.149 108.5722 124.9355 119.8758 115.1647 120.606 118.6013 120.7689 120.3257 120.9538 118.6965 118.8498 120.1792 120.9682 119.9937 118.5568 121.4494 119.2634 118.7492 121.9873 118.2355 121.1045 120.6595 122.5119 121.9424 115.5378 122.0876 106.5925 131.2866 104.0303 128.1118 127.8536 116.4681 120.1393 123.358 120.5134 126.6199 112.8662 120.949 120.3254 118.7214 118.1376 120.4691 121.3932 122.911 116.3218 120.7672 118.9475 120.6494 120.4027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 17 42 42 42 15 15 42 42 24 24 44 44 19 19 44 44 25 27 10 10 27 27 10 10 25 25 9 9 31 31 27 27 15 15 33 33 15 15 33 33 13 13 13 14 14 14 33 33 33 34 34 35 35 7 7 7 12 12 12 38 38 38 5 5 7 7 17 17 20 20 17 17 19 19 8 8 18 18 18 18 43 43 1 1 19 19 3 3 20 20 6 6 8 8 9 9 24 24 25 25 46 46 9 9 11 11 4 4 27 27 29 29 47 47 11 11 48 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 29 29 29 29 30 30 30 30 31 31 31 15 15 15 15 15 15 17 17 17 17 19 19 19 19 24 24 24 24 10 10 25 25 25 25 27 27 27 27 28 28 27 27 31 31 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 32 32 32 12 16 38 12 16 38 5 18 5 18 18 21 18 21 6 25 6 25 28 28 24 26 24 26 11 29 11 29 2 26 9 29 32 48 34 35 34 35 36 37 36 37 7 16 38 7 16 38 7 16 38 36 37 36 37 39 40 41 39 40 41 39 40 41 19 20 19 20 8 21 8 21 22 43 22 43 1 23 1 23 3 23 3 23 22 45 22 45 21 45 21 45 9 26 9 26 28 46 28 46 2 10 2 10 4 30 4 30 32 47 32 47 31 49 31 49 30 49 30 -91.5838 145.4087 26.7518 73.8451 -49.1624 -167.8193 -11.3572 170.4367 -176.6277 5.1663 92.6317 -89.1747 -88.0701 90.1236 -3.6835 177.3214 177.0371 -1.958 0.0407 178.2865 -178.0046 0.1162 3.9887 -177.8905 78.1691 -99.7607 -103.9338 78.1364 179.5768 -0.1866 -179.0304 -1.1739 0.1847 -179.7527 -142.9708 1.2219 1.3194 145.5121 -2.7668 141.4229 -145.6708 -1.4811 82.0616 -156.4683 -34.713 152.9567 -85.5732 36.1822 -63.1479 58.3223 -179.9224 145.2966 0.2493 0.0552 -144.9922 60.6729 -59.9951 179.8896 -61.171 178.161 58.0457 177.3978 56.7299 -63.3855 112.6985 -65.5402 -68.9976 112.7638 -1.1934 -179.4274 177.0068 -1.2272 179.5394 -1.0617 1.3038 -179.2974 2.1739 -177.7891 -179.6036 0.4334 179.2991 -0.5901 -0.0949 -179.9841 -179.7032 0.031 0.2603 179.9946 179.927 0.1915 -0.1833 -179.9187 -5.1508 177.2462 173.8506 -3.7524 -0.2128 -179.4969 177.6683 -1.6158 -179.4895 0.2564 -0.2029 179.543 -1.5633 179.1795 -179.3444 1.3984 -179.8591 0.2179 -0.5971 179.4799 -0.3046 179.9169 179.6176 -0.1609 0.5451 -179.6759 -179.5202 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 910 A 874 A 874 1438 910 149 149 4883.1559063002 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 -0.0719328964 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 7.607919 0.000000 5.553062 11.850192 0.000000 4.813253 5.920666 9.311264 0.000000 6.227545 8.111088 5.632512 8.207198 0.000000 3.905822 6.406553 6.604160 3.515845 4.901347 0.000000 5.819455 7.517833 6.047311 6.612044 2.286885 3.185772 0.000000 3.120758 5.919216 5.961723 4.813996 3.708981 2.270346 3.132131 0.000000 5.521299 3.937002 9.268049 3.025694 6.339578 2.863478 4.829079 3.669202 0.000000 6.449350 2.806175 10.456342 3.720356 7.174873 4.193146 5.870357 4.646177 1.351082 0.000000 7.055525 5.763015 9.847720 3.991503 6.924963 3.446882 4.900926 5.097948 2.345411 3.059702 0.000000 7.020199 5.903298 8.393757 6.576377 3.651893 3.960918 2.448221 3.960710 3.920975 4.513280 3.958525 0.000000 7.105288 5.238620 8.740307 7.102038 3.588683 4.725676 3.292593 4.012580 4.308361 4.600692 4.982298 1.505715 0.000000 8.303716 5.838297 9.689438 7.656163 4.499399 5.384071 3.807350 5.209608 4.760065 4.969802 4.766986 1.506518 1.513556 0.000000 7.076377 7.325342 7.433834 7.192013 2.900820 4.062176 1.474441 4.156962 4.939284 5.771312 4.680326 1.516341 2.622825 2.611313 0.000000 7.954623 8.232650 8.026861 7.496934 4.194409 4.530366 2.447219 5.258425 5.459260 6.339731 4.503708 2.520383 3.895228 3.380428 1.527004 0.000000 5.404999 7.802159 5.213015 7.156115 1.239990 3.752710 1.338448 2.888926 5.513839 6.503450 6.009654 3.301057 3.619018 4.489666 2.491299 3.660783 0.000000 4.183048 8.160010 4.013696 6.728556 2.384313 3.469285 2.406703 2.450145 5.703235 6.799438 6.430176 4.483285 4.774585 5.785893 3.815120 4.800285 1.510453 0.000000 2.881431 7.336278 4.537214 5.624437 3.416862 2.777179 3.109306 1.425167 4.915416 5.998026 6.016515 4.717434 4.908706 6.050814 4.451203 5.458212 2.528225 1.399355 0.000000 4.698631 9.527201 2.721071 7.741314 3.061893 4.553737 3.413712 3.728985 7.010710 8.149380 7.596907 5.699473 6.033156 6.972457 4.798582 5.594352 2.497381 1.393122 2.427671 0.000000 1.914265 8.109288 4.003917 5.718951 4.626699 3.474546 4.403937 2.458144 5.710565 6.797129 6.892446 6.079203 6.266174 7.426458 5.796256 6.691304 3.802397 2.408011 1.399740 2.784448 0.000000 4.151159 10.098391 1.758319 7.777718 4.364712 4.981921 4.609364 4.203480 7.555764 8.719108 8.278789 6.846441 7.156938 8.172038 6.051507 6.789932 3.771254 2.394445 2.778898 1.387999 2.387009 0.000000 2.853402 9.484304 2.716505 6.866132 5.030391 4.551773 5.036842 3.737214 7.012397 8.144129 7.987675 7.034074 7.283276 8.395519 6.497866 7.291112 4.307601 2.797385 2.433720 2.430431 1.390321 1.391014 0.000000 3.616629 5.475822 6.802869 3.729122 4.495850 1.232464 3.215530 1.356071 2.493891 3.656646 3.813835 3.627978 4.014496 4.934992 4.018698 4.847726 3.520222 3.320016 2.431228 4.589394 3.303542 5.074546 4.575197 0.000000 4.500085 4.048029 8.225774 3.463131 5.330732 2.374539 4.146745 2.399749 1.369782 2.256596 3.390904 3.624578 3.760881 4.613775 4.520249 5.358735 4.550519 4.619528 3.744233 5.954058 4.581873 6.479998 5.922830 1.479762 0.000000 4.982482 2.948918 8.936996 4.320606 5.671441 3.691349 4.963260 2.984643 2.208482 2.274038 4.412578 4.088447 3.701520 4.725236 5.194827 6.228788 5.148566 5.295154 4.406773 6.648868 5.221510 7.180364 6.590819 2.609913 1.384818 0.000000 6.010464 5.185981 9.422662 2.741460 6.904841 2.822733 5.028893 4.411057 1.433201 2.393697 1.324619 4.356158 5.142322 5.300510 5.126552 5.250236 5.935650 6.093463 5.413682 7.286948 6.128386 7.801040 7.309180 3.069444 2.533914 3.616604 0.000000 6.152231 1.889367 10.259731 4.390541 6.802816 4.528775 5.906380 4.302983 2.116442 1.326559 4.179343 4.566561 4.235027 4.918713 5.874633 6.725813 6.291238 6.569088 5.724050 7.939302 6.528252 8.501869 7.904637 3.661348 2.196624 1.402129 3.474221 0.000000 5.770410 6.018051 9.458668 1.749181 7.763458 3.099549 5.860710 4.913511 2.451116 3.327689 2.394355 5.603856 6.404950 6.650528 6.193448 6.232902 6.690570 6.565510 5.742612 7.628628 6.162366 7.918446 7.272481 3.594731 3.326625 4.434364 1.395036 4.358012 0.000000 6.702713 7.275704 9.923191 2.727933 8.563070 3.910472 6.483935 5.990084 3.711912 4.536689 2.793175 6.366354 7.368004 7.418204 6.771778 6.505039 7.435170 7.315724 6.630225 8.248616 6.990722 8.513168 7.948234 4.681645 4.615208 5.780812 2.395214 5.664672 1.388822 0.000000 7.799242 7.008108 10.273207 4.467287 7.771191 4.145515 5.592409 6.093999 3.576673 4.280037 1.339261 4.928458 6.118036 5.740289 5.382056 4.843157 6.789890 7.158046 6.828550 8.189358 7.606379 8.821902 8.577751 4.799999 4.601564 5.704120 2.282333 5.466864 2.718772 2.395963 0.000000 7.677281 7.712254 10.324189 4.007266 8.560645 4.371813 6.355236 6.515601 4.147784 4.923978 2.398420 6.067765 7.236465 7.013045 6.401012 5.862664 7.474964 7.588810 7.131748 8.513561 7.678604 8.950773 8.583204 5.199154 5.139431 6.319845 2.715032 6.132573 2.384143 1.390595 1.390892 0.000000 6.643555 5.443006 8.563705 5.606914 4.372381 3.293163 2.772077 3.751884 2.960499 3.648614 2.900247 1.085366 2.213759 2.215276 2.190513 2.804594 3.762809 4.677794 4.654360 5.946717 5.922534 6.958074 6.974013 3.067586 2.910592 3.590920 3.282267 3.934727 4.553908 5.324306 3.944971 5.063333 0.000000 6.780271 4.189612 9.099187 6.588715 4.266812 4.669824 3.952480 3.831230 3.760362 3.845113 4.867683 2.226726 1.083414 2.239374 3.513759 4.738601 4.202712 5.115300 4.955782 6.449557 6.221394 7.438178 7.367770 3.777738 3.190063 2.821577 4.821170 3.283204 6.063167 7.157631 6.120255 7.176941 2.493043 0.000000 7.182649 5.959351 8.309429 7.833643 2.894344 5.212059 3.302255 4.136454 5.191435 5.543301 5.943991 2.224501 1.083814 2.233178 2.795588 4.221289 3.266687 4.489381 4.813259 5.635574 6.168271 6.808808 7.062177 4.465065 4.442709 4.316789 6.049339 5.040522 7.244824 8.214374 7.043337 8.118465 3.099324 1.827561 0.000000 9.073183 6.825351 9.906574 8.659468 4.541730 6.184184 4.120914 5.956661 5.811833 6.051458 5.643195 2.225564 2.233584 1.084855 2.776908 3.403168 4.734257 6.157966 6.632811 7.216535 8.030112 8.499622 8.881844 5.800772 5.624170 5.744550 6.273161 5.986196 7.604777 8.289769 6.493185 7.785842 3.101589 3.120387 2.518711 0.000000 8.775645 5.359252 10.591839 7.563043 5.529359 5.746482 4.666596 5.764978 4.588521 4.555160 4.496246 2.230843 2.241384 1.083737 3.501471 4.023565 5.433933 6.641914 6.752626 7.881931 8.087519 9.026336 9.142812 5.304090 4.711492 4.739826 5.105324 4.616370 6.496346 7.248819 5.476544 6.799255 2.499836 2.540486 3.120519 1.826742 0.000000 7.680250 7.846691 7.537952 8.190749 2.521047 5.010847 2.071618 4.741837 5.859950 6.593793 5.717962 2.140343 2.740476 2.730114 1.091355 2.156854 2.597177 4.083639 4.919770 4.923951 6.275052 6.266735 6.867282 4.846900 5.335032 5.827386 6.162931 6.548885 7.254711 7.861449 6.432318 7.480279 3.072802 3.772901 2.540256 2.520470 3.761099 0.000000 7.598633 7.997129 8.114969 6.666794 4.808421 3.924050 2.708607 5.096490 4.859251 5.822681 3.632016 2.786804 4.280488 3.822379 2.168836 1.094643 4.036962 4.926455 5.366299 5.770548 6.504373 6.825970 7.169980 4.440628 4.938331 5.969109 4.421561 6.385345 5.309755 5.470395 3.832357 4.791218 2.630738 4.940005 4.788113 4.092177 4.266556 3.067742 0.000000 8.259134 9.244661 7.598190 8.172280 4.248098 5.041358 2.711222 5.744829 6.369908 7.332025 5.391888 3.473067 4.741773 4.321430 2.174767 1.092663 3.755645 4.817290 5.678911 5.352557 6.829185 6.553778 7.226916 5.468572 6.181181 7.097826 6.096115 7.698509 6.949120 7.116313 5.583823 6.466365 3.820412 5.638433 4.881371 4.180910 5.041740 2.488643 1.776122 0.000000 8.901274 8.345613 9.067162 8.125916 4.891090 5.398165 3.395519 6.094216 5.875876 6.578395 4.754275 2.748957 4.026050 3.113725 2.156803 1.092193 4.541202 5.786348 6.423176 6.607991 7.696825 7.837970 8.341898 5.633742 5.920902 6.671486 5.674127 6.994485 6.760235 6.999615 5.060098 6.216493 3.107500 4.899621 4.417591 2.944724 3.618062 2.509844 1.770858 1.773977 0.000000 5.334744 7.466984 5.964447 5.811193 3.162651 2.349672 1.013889 2.911091 4.351991 5.529317 4.308947 2.844415 3.856269 4.323905 2.127946 2.661203 2.018342 2.495594 2.890615 3.495480 4.052661 4.486982 4.740503 2.696397 3.776152 4.816597 4.357042 5.724563 5.039764 5.591586 4.904983 5.523461 2.775275 4.341546 4.064010 4.783119 5.029812 2.963959 2.502151 2.949476 3.686533 0.000000 5.780789 10.231297 2.869089 8.643188 2.980815 5.319554 3.582840 4.598810 7.731419 8.858035 8.116804 5.911057 6.283067 7.090143 4.807558 5.500660 2.688817 2.151196 3.407169 1.082173 3.866620 2.154865 3.410873 5.403574 6.727741 7.415071 7.958656 8.669503 8.381852 8.927129 8.651598 9.052158 6.298534 6.849213 5.788361 7.173073 8.065145 4.749456 5.830800 5.084941 6.466229 3.844103 0.000000 3.468819 5.416527 6.472436 5.305862 3.771587 3.171942 3.672114 1.012352 3.912450 4.639515 5.611039 4.112714 3.783986 5.147474 4.510176 5.775700 3.253055 2.993535 2.096937 4.249747 3.015077 4.740649 4.270906 2.062613 2.549269 2.622168 4.908030 4.016806 5.513927 6.695151 6.724321 7.233393 4.027287 3.441791 3.813578 5.900090 5.683964 4.948300 5.728139 6.323484 6.512504 3.669534 5.072721 0.000000 2.961925 10.164928 2.854315 7.221315 6.089183 5.320000 6.093321 4.613464 7.738483 8.854033 8.759609 8.065860 8.305472 9.435245 7.557189 8.305387 5.388604 3.878456 3.416321 3.407321 2.157491 2.153468 1.081105 5.385790 6.682840 7.326819 7.998968 8.617639 7.805946 8.435313 9.297710 9.171765 7.950586 8.331593 8.099095 9.946953 10.153772 7.945405 8.129149 8.222080 9.366064 5.739795 4.300476 5.106843 0.000000 4.823104 3.258858 8.681738 5.115543 5.410221 4.241749 5.147171 2.917423 3.259366 3.308322 5.416708 4.463775 3.782279 5.032458 5.473615 6.683752 5.057428 5.141261 4.256694 6.449188 5.028790 6.949662 6.362899 3.037618 2.217859 1.077055 4.639294 2.231464 5.398915 6.748394 6.704883 7.318102 4.197966 2.888416 4.151214 5.964874 5.182536 5.947353 6.562404 7.486255 7.157411 5.142919 7.219145 2.222519 7.086015 0.000000 6.866273 8.041440 10.159052 2.879280 9.344508 4.558369 7.294697 6.621495 4.597037 5.391004 3.875620 7.371955 8.358244 8.469318 7.703102 7.421795 8.177857 7.898900 7.148759 8.729462 7.316045 8.840213 8.189189 5.377627 5.406630 6.552252 3.384105 6.470381 2.150637 1.082482 3.389556 2.161889 6.344688 8.126498 9.169631 9.338208 8.321883 8.790930 6.374994 7.952539 7.966207 6.354279 9.445735 7.355821 8.550822 7.477457 0.000000 8.706810 7.611456 10.770574 5.549928 8.013934 4.923234 5.827753 6.797717 4.408039 5.007802 2.062774 5.027063 6.301719 5.673091 5.393357 4.611507 7.106502 7.642101 7.483698 8.634872 8.352813 9.373684 9.265560 5.569472 5.394129 6.439545 3.246574 6.166035 3.801974 3.386647 1.083673 2.156622 4.167808 6.436933 7.220541 6.294077 5.371243 6.379268 3.648237 5.323210 4.637407 5.244266 8.979470 7.412265 10.034145 7.416280 4.301490 0.000000 8.509626 8.749309 10.854655 4.880821 9.343137 5.260676 7.089597 7.464811 5.229165 5.976574 3.368240 6.907058 8.153024 7.827131 7.111592 6.386584 8.245065 8.351654 7.972839 9.177032 8.468845 9.587589 9.272539 6.177530 6.204000 7.399285 3.796842 7.202913 3.375622 2.154169 2.151843 1.082531 5.950948 8.161964 9.018731 8.525156 7.612358 8.172517 5.300317 6.880904 6.696232 6.247252 9.658346 8.226129 9.822220 8.392035 2.506338 2.493092 0.000000 C21H17Br2Cl2N5O2 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 0 584.9710000000002 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;1;2;3;4;7;8;9;10;11;5;6;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nBr0Br0Cl0Cl0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2639,-2.9866,-.8714;4.6522,-.4209,-2.7328;-6.8546,-.007,.0688;1.786,-3.054,1.7288;-2.4786,3.2133,-1.4163;-.3643,-.3138,1.2506;-1.4171,2.6016,.5147;-.9785,-.1435,-.9285;2.397,-.3603,.4937;3.5928,-.3885,-.1345;2.6473,.7581,2.54;.8916,3.225,-.01;1.109,3.2354,-1.4999;1.8307,4.233,-.6196;-.4263,3.6917,.5771;-.2721,4.1488,2.0259;-2.2685,2.4055,-.4993;-3.0332,1.1038,-.4534;-2.3765,-.1157,-.6532;-4.41,1.1461,-.2452;-3.1262,-1.2971,-.6142;-5.1193,-.0466,-.2117;-4.4985,-1.2783,-.3916;-.0571,-.2761,.0576;1.3512,-.3501,-.3909;1.9059,-.3758,-1.6595;2.3754,-.384,1.9265;3.2883,-.3951,-1.4256;2.1218,-1.577,2.6036;2.125,-1.5698,3.9924;2.6546,.7641,3.8792;2.3946,-.3699,4.6414;1.3481,2.4078,.5394;1.6828,2.4238,-1.931;.3012,3.605,-2.1208;1.5008,5.2658,-.6556;2.8939,4.1012,-.4566;-.8204,4.5095,-.0287;.079,3.3238,2.6539;-1.2208,4.5128,2.4275;.462,4.9555,2.0823;-1.2935,1.8431,1.176;-4.9098,2.0953,-.103;-.6878,-.0712,-1.8955;-5.0721,-2.1942,-.3626;1.3961,-.3694,-2.6082;1.9234,-2.4777,4.5465;2.8759,1.7126,4.3543;2.4061,-.3177,5.7226; 0.1129485 0.0620400 0.0578786 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= 874 RedAO= T EigKep= 1.41D-06 NBF= 874 NBsUse= 869 1.00D-06 EigRej= 9.21D-07 NBFU= 869 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= 871 868 869 869 871 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -7303.81342173939 -7303.81342173922 0.000000000169 -7303.81342174 2 7.290305010227e+03 -2.713356260702e+04 7.656351218251e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322947874 LenY= 11322118864 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 15184 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 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= 730000000 NMat= 147 IRICut= 367 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.07D-13 1.00D-09 XBig12= 3.68D+02 6.53D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.07D-13 1.00D-09 XBig12= 6.28D+01 1.52D+00. 147 vectors produced by pass 2 Test12= 1.07D-13 1.00D-09 XBig12= 7.33D-01 7.82D-02. 147 vectors produced by pass 3 Test12= 1.07D-13 1.00D-09 XBig12= 7.00D-03 6.11D-03. 147 vectors produced by pass 4 Test12= 1.07D-13 1.00D-09 XBig12= 2.93D-05 4.30D-04. 140 vectors produced by pass 5 Test12= 1.07D-13 1.00D-09 XBig12= 6.83D-08 2.11D-05. 85 vectors produced by pass 6 Test12= 1.07D-13 1.00D-09 XBig12= 1.29D-10 7.67D-07. 3 vectors produced by pass 7 Test12= 1.07D-13 1.00D-09 XBig12= 2.01D-13 3.74D-08. 3 vectors produced by pass 8 Test12= 1.07D-13 1.00D-09 XBig12= 3.60D-16 2.09D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 966 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 492.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 522.936 14.309 476.197 -18.495 15.850 479.689 545.516 10.801 528.941 -20.764 14.772 526.873 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT126816.100S Tue Sep 3 11:08:44 2024 -482.84757 -482.84608 -101.57228 -101.56896 -62.50031 -62.49885 -56.32078 -56.31930 -56.31673 -56.31663 -56.31534 -56.31511 -19.12294 -19.10988 -14.42549 -14.36917 -14.36805 -14.34788 -14.34137 -10.31541 -10.29618 -10.27872 -10.26523 -10.26228 -10.26115 -10.25890 -10.25255 -10.24756 -10.22488 -10.22000 -10.21354 -10.21172 -10.21114 -10.20654 -10.20113 -10.19950 -10.17270 -10.16592 -10.16377 -10.15703 -9.48702 -9.48351 -8.71001 -8.70856 -7.25173 -7.24813 -7.24180 -7.24135 -7.23839 -7.23793 -6.54181 -6.54024 -6.52828 -6.52803 -6.52706 -6.52647 -2.65270 -2.65111 -2.64878 -2.64861 -2.64742 -2.64699 -2.63785 -2.63785 -2.63651 -2.63650 -1.09683 -1.07349 -1.05585 -0.98461 -0.96899 -0.94122 -0.91517 -0.89854 -0.88164 -0.86798 -0.85692 -0.83268 -0.82793 -0.81812 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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 Br Br Cl Cl O O N N N N N C C 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 -0.073112 -0.047888 0.420368 0.268732 -0.425355 -0.272211 0.257529 0.160607 0.737561 0.037391 -0.066665 0.368219 -0.522909 -0.447007 -0.465788 -0.645566 -0.489912 -0.031968 0.109104 -0.189282 -0.079019 0.694532 -0.483409 -0.410769 -0.193883 -0.131943 -1.750129 -0.216416 1.027600 -0.387544 -0.154863 -0.005171 0.201259 0.196268 0.175351 0.163699 0.169232 0.177997 0.173503 0.165656 0.169297 0.305171 0.195217 0.340473 0.205359 0.195269 0.206080 0.181392 0.187944 -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 26 27 28 29 30 31 32 Br Br Cl Cl O O N N N N N C C C C C C C C C C C C C C C C C C C C C -0.073112 -0.047888 0.420368 0.268732 -0.425355 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Gaussian 16 3-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C21H17Br2Cl2N5O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 584.9710000000002 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;1;2;3;4;7;8;9;10;11;5;6;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nBr0Br0Cl0Cl0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6111,2.4984,.7698;3.9719,-.1481,3.5158;-6.6289,-.3676,-1.7758;1.8655,3.3184,-.7971;-2.3863,-3.6657,-.0882;-.0872,.4583,-1.4035;-1.008,-2.5875,-1.5604;-1.1196,-.2294,.498;2.4439,.4402,-.0646;3.4774,.3717,.8029;3.2078,-.1705,-2.1963;1.1889,-3.2221,-.6859;1.0949,-3.5639,.7775;2.0674,-4.3046,-.1149;.0666,-3.5944,-1.6351;.5555,-3.7021,-3.0777;-2.0638,-2.6622,-.7413;-2.9143,-1.4157,-.6745;-2.423,-.249,-.0781;-4.2096,-1.464,-1.1852;-3.2497,.8793,-.0273;-4.999,-.3243,-1.1177;-4.5396,.8575,-.5457;-.0302,.1614,-.2087;1.2433,.1868,.5444;1.5205,-.0559,1.8793;2.7159,.7896,-1.4277;2.9142,.0712,1.9657;2.5031,2.0947,-1.8721;2.7928,2.405,-3.1945;3.4913,.1298,-3.4703;3.295,1.3967,-4.0098;1.675,-2.2836,-.9328;1.4938,-2.8501,1.4883;.2123,-4.0973,1.111;1.8295,-5.3307,-.3747;3.1256,-4.097,-.0072;-.3702,-4.5439,-1.3209;.9544,-2.7422,-3.421;-.2543,-4.0021,-3.7471;1.3536,-4.4448,-3.1424;-.8181,-1.6937,-1.9999;-4.5837,-2.3747,-1.6342;-1.0291,-.509,1.4667;-5.1734,1.7323,-.5034;.8288,-.299,2.6683;2.6305,3.4067,-3.5715;3.8884,-.6756,-4.0769;3.5335,1.5933,-5.0473; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Cyclaniliprole CONF72 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 79 79 35 35 16 16 14 14 14 14 14 12 12 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 78.9183361 78.9183361 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 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 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 3 3 3 3 0 0 2 2 2 2 2 0 0 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 24.5000000 24.5000000 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 910 A 874 A 874 1438 910 149 149 4883.1559063002 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 -0.0719328964 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 7.607919 0.000000 5.553062 11.850192 0.000000 4.813253 5.920666 9.311264 0.000000 6.227545 8.111088 5.632512 8.207198 0.000000 3.905822 6.406553 6.604160 3.515845 4.901347 0.000000 5.819455 7.517833 6.047311 6.612044 2.286885 3.185772 0.000000 3.120758 5.919216 5.961723 4.813996 3.708981 2.270346 3.132131 0.000000 5.521299 3.937002 9.268049 3.025694 6.339578 2.863478 4.829079 3.669202 0.000000 6.449350 2.806175 10.456342 3.720356 7.174873 4.193146 5.870357 4.646177 1.351082 0.000000 7.055525 5.763015 9.847720 3.991503 6.924963 3.446882 4.900926 5.097948 2.345411 3.059702 0.000000 7.020199 5.903298 8.393757 6.576377 3.651893 3.960918 2.448221 3.960710 3.920975 4.513280 3.958525 0.000000 7.105288 5.238620 8.740307 7.102038 3.588683 4.725676 3.292593 4.012580 4.308361 4.600692 4.982298 1.505715 0.000000 8.303716 5.838297 9.689438 7.656163 4.499399 5.384071 3.807350 5.209608 4.760065 4.969802 4.766986 1.506518 1.513556 0.000000 7.076377 7.325342 7.433834 7.192013 2.900820 4.062176 1.474441 4.156962 4.939284 5.771312 4.680326 1.516341 2.622825 2.611313 0.000000 7.954623 8.232650 8.026861 7.496934 4.194409 4.530366 2.447219 5.258425 5.459260 6.339731 4.503708 2.520383 3.895228 3.380428 1.527004 0.000000 5.404999 7.802159 5.213015 7.156115 1.239990 3.752710 1.338448 2.888926 5.513839 6.503450 6.009654 3.301057 3.619018 4.489666 2.491299 3.660783 0.000000 4.183048 8.160010 4.013696 6.728556 2.384313 3.469285 2.406703 2.450145 5.703235 6.799438 6.430176 4.483285 4.774585 5.785893 3.815120 4.800285 1.510453 0.000000 2.881431 7.336278 4.537214 5.624437 3.416862 2.777179 3.109306 1.425167 4.915416 5.998026 6.016515 4.717434 4.908706 6.050814 4.451203 5.458212 2.528225 1.399355 0.000000 4.698631 9.527201 2.721071 7.741314 3.061893 4.553737 3.413712 3.728985 7.010710 8.149380 7.596907 5.699473 6.033156 6.972457 4.798582 5.594352 2.497381 1.393122 2.427671 0.000000 1.914265 8.109288 4.003917 5.718951 4.626699 3.474546 4.403937 2.458144 5.710565 6.797129 6.892446 6.079203 6.266174 7.426458 5.796256 6.691304 3.802397 2.408011 1.399740 2.784448 0.000000 4.151159 10.098391 1.758319 7.777718 4.364712 4.981921 4.609364 4.203480 7.555764 8.719108 8.278789 6.846441 7.156938 8.172038 6.051507 6.789932 3.771254 2.394445 2.778898 1.387999 2.387009 0.000000 2.853402 9.484304 2.716505 6.866132 5.030391 4.551773 5.036842 3.737214 7.012397 8.144129 7.987675 7.034074 7.283276 8.395519 6.497866 7.291112 4.307601 2.797385 2.433720 2.430431 1.390321 1.391014 0.000000 3.616629 5.475822 6.802869 3.729122 4.495850 1.232464 3.215530 1.356071 2.493891 3.656646 3.813835 3.627978 4.014496 4.934992 4.018698 4.847726 3.520222 3.320016 2.431228 4.589394 3.303542 5.074546 4.575197 0.000000 4.500085 4.048029 8.225774 3.463131 5.330732 2.374539 4.146745 2.399749 1.369782 2.256596 3.390904 3.624578 3.760881 4.613775 4.520249 5.358735 4.550519 4.619528 3.744233 5.954058 4.581873 6.479998 5.922830 1.479762 0.000000 4.982482 2.948918 8.936996 4.320606 5.671441 3.691349 4.963260 2.984643 2.208482 2.274038 4.412578 4.088447 3.701520 4.725236 5.194827 6.228788 5.148566 5.295154 4.406773 6.648868 5.221510 7.180364 6.590819 2.609913 1.384818 0.000000 6.010464 5.185981 9.422662 2.741460 6.904841 2.822733 5.028893 4.411057 1.433201 2.393697 1.324619 4.356158 5.142322 5.300510 5.126552 5.250236 5.935650 6.093463 5.413682 7.286948 6.128386 7.801040 7.309180 3.069444 2.533914 3.616604 0.000000 6.152231 1.889367 10.259731 4.390541 6.802816 4.528775 5.906380 4.302983 2.116442 1.326559 4.179343 4.566561 4.235027 4.918713 5.874633 6.725813 6.291238 6.569088 5.724050 7.939302 6.528252 8.501869 7.904637 3.661348 2.196624 1.402129 3.474221 0.000000 5.770410 6.018051 9.458668 1.749181 7.763458 3.099549 5.860710 4.913511 2.451116 3.327689 2.394355 5.603856 6.404950 6.650528 6.193448 6.232902 6.690570 6.565510 5.742612 7.628628 6.162366 7.918446 7.272481 3.594731 3.326625 4.434364 1.395036 4.358012 0.000000 6.702713 7.275704 9.923191 2.727933 8.563070 3.910472 6.483935 5.990084 3.711912 4.536689 2.793175 6.366354 7.368004 7.418204 6.771778 6.505039 7.435170 7.315724 6.630225 8.248616 6.990722 8.513168 7.948234 4.681645 4.615208 5.780812 2.395214 5.664672 1.388822 0.000000 7.799242 7.008108 10.273207 4.467287 7.771191 4.145515 5.592409 6.093999 3.576673 4.280037 1.339261 4.928458 6.118036 5.740289 5.382056 4.843157 6.789890 7.158046 6.828550 8.189358 7.606379 8.821902 8.577751 4.799999 4.601564 5.704120 2.282333 5.466864 2.718772 2.395963 0.000000 7.677281 7.712254 10.324189 4.007266 8.560645 4.371813 6.355236 6.515601 4.147784 4.923978 2.398420 6.067765 7.236465 7.013045 6.401012 5.862664 7.474964 7.588810 7.131748 8.513561 7.678604 8.950773 8.583204 5.199154 5.139431 6.319845 2.715032 6.132573 2.384143 1.390595 1.390892 0.000000 6.643555 5.443006 8.563705 5.606914 4.372381 3.293163 2.772077 3.751884 2.960499 3.648614 2.900247 1.085366 2.213759 2.215276 2.190513 2.804594 3.762809 4.677794 4.654360 5.946717 5.922534 6.958074 6.974013 3.067586 2.910592 3.590920 3.282267 3.934727 4.553908 5.324306 3.944971 5.063333 0.000000 6.780271 4.189612 9.099187 6.588715 4.266812 4.669824 3.952480 3.831230 3.760362 3.845113 4.867683 2.226726 1.083414 2.239374 3.513759 4.738601 4.202712 5.115300 4.955782 6.449557 6.221394 7.438178 7.367770 3.777738 3.190063 2.821577 4.821170 3.283204 6.063167 7.157631 6.120255 7.176941 2.493043 0.000000 7.182649 5.959351 8.309429 7.833643 2.894344 5.212059 3.302255 4.136454 5.191435 5.543301 5.943991 2.224501 1.083814 2.233178 2.795588 4.221289 3.266687 4.489381 4.813259 5.635574 6.168271 6.808808 7.062177 4.465065 4.442709 4.316789 6.049339 5.040522 7.244824 8.214374 7.043337 8.118465 3.099324 1.827561 0.000000 9.073183 6.825351 9.906574 8.659468 4.541730 6.184184 4.120914 5.956661 5.811833 6.051458 5.643195 2.225564 2.233584 1.084855 2.776908 3.403168 4.734257 6.157966 6.632811 7.216535 8.030112 8.499622 8.881844 5.800772 5.624170 5.744550 6.273161 5.986196 7.604777 8.289769 6.493185 7.785842 3.101589 3.120387 2.518711 0.000000 8.775645 5.359252 10.591839 7.563043 5.529359 5.746482 4.666596 5.764978 4.588521 4.555160 4.496246 2.230843 2.241384 1.083737 3.501471 4.023565 5.433933 6.641914 6.752626 7.881931 8.087519 9.026336 9.142812 5.304090 4.711492 4.739826 5.105324 4.616370 6.496346 7.248819 5.476544 6.799255 2.499836 2.540486 3.120519 1.826742 0.000000 7.680250 7.846691 7.537952 8.190749 2.521047 5.010847 2.071618 4.741837 5.859950 6.593793 5.717962 2.140343 2.740476 2.730114 1.091355 2.156854 2.597177 4.083639 4.919770 4.923951 6.275052 6.266735 6.867282 4.846900 5.335032 5.827386 6.162931 6.548885 7.254711 7.861449 6.432318 7.480279 3.072802 3.772901 2.540256 2.520470 3.761099 0.000000 7.598633 7.997129 8.114969 6.666794 4.808421 3.924050 2.708607 5.096490 4.859251 5.822681 3.632016 2.786804 4.280488 3.822379 2.168836 1.094643 4.036962 4.926455 5.366299 5.770548 6.504373 6.825970 7.169980 4.440628 4.938331 5.969109 4.421561 6.385345 5.309755 5.470395 3.832357 4.791218 2.630738 4.940005 4.788113 4.092177 4.266556 3.067742 0.000000 8.259134 9.244661 7.598190 8.172280 4.248098 5.041358 2.711222 5.744829 6.369908 7.332025 5.391888 3.473067 4.741773 4.321430 2.174767 1.092663 3.755645 4.817290 5.678911 5.352557 6.829185 6.553778 7.226916 5.468572 6.181181 7.097826 6.096115 7.698509 6.949120 7.116313 5.583823 6.466365 3.820412 5.638433 4.881371 4.180910 5.041740 2.488643 1.776122 0.000000 8.901274 8.345613 9.067162 8.125916 4.891090 5.398165 3.395519 6.094216 5.875876 6.578395 4.754275 2.748957 4.026050 3.113725 2.156803 1.092193 4.541202 5.786348 6.423176 6.607991 7.696825 7.837970 8.341898 5.633742 5.920902 6.671486 5.674127 6.994485 6.760235 6.999615 5.060098 6.216493 3.107500 4.899621 4.417591 2.944724 3.618062 2.509844 1.770858 1.773977 0.000000 5.334744 7.466984 5.964447 5.811193 3.162651 2.349672 1.013889 2.911091 4.351991 5.529317 4.308947 2.844415 3.856269 4.323905 2.127946 2.661203 2.018342 2.495594 2.890615 3.495480 4.052661 4.486982 4.740503 2.696397 3.776152 4.816597 4.357042 5.724563 5.039764 5.591586 4.904983 5.523461 2.775275 4.341546 4.064010 4.783119 5.029812 2.963959 2.502151 2.949476 3.686533 0.000000 5.780789 10.231297 2.869089 8.643188 2.980815 5.319554 3.582840 4.598810 7.731419 8.858035 8.116804 5.911057 6.283067 7.090143 4.807558 5.500660 2.688817 2.151196 3.407169 1.082173 3.866620 2.154865 3.410873 5.403574 6.727741 7.415071 7.958656 8.669503 8.381852 8.927129 8.651598 9.052158 6.298534 6.849213 5.788361 7.173073 8.065145 4.749456 5.830800 5.084941 6.466229 3.844103 0.000000 3.468819 5.416527 6.472436 5.305862 3.771587 3.171942 3.672114 1.012352 3.912450 4.639515 5.611039 4.112714 3.783986 5.147474 4.510176 5.775700 3.253055 2.993535 2.096937 4.249747 3.015077 4.740649 4.270906 2.062613 2.549269 2.622168 4.908030 4.016806 5.513927 6.695151 6.724321 7.233393 4.027287 3.441791 3.813578 5.900090 5.683964 4.948300 5.728139 6.323484 6.512504 3.669534 5.072721 0.000000 2.961925 10.164928 2.854315 7.221315 6.089183 5.320000 6.093321 4.613464 7.738483 8.854033 8.759609 8.065860 8.305472 9.435245 7.557189 8.305387 5.388604 3.878456 3.416321 3.407321 2.157491 2.153468 1.081105 5.385790 6.682840 7.326819 7.998968 8.617639 7.805946 8.435313 9.297710 9.171765 7.950586 8.331593 8.099095 9.946953 10.153772 7.945405 8.129149 8.222080 9.366064 5.739795 4.300476 5.106843 0.000000 4.823104 3.258858 8.681738 5.115543 5.410221 4.241749 5.147171 2.917423 3.259366 3.308322 5.416708 4.463775 3.782279 5.032458 5.473615 6.683752 5.057428 5.141261 4.256694 6.449188 5.028790 6.949662 6.362899 3.037618 2.217859 1.077055 4.639294 2.231464 5.398915 6.748394 6.704883 7.318102 4.197966 2.888416 4.151214 5.964874 5.182536 5.947353 6.562404 7.486255 7.157411 5.142919 7.219145 2.222519 7.086015 0.000000 6.866273 8.041440 10.159052 2.879280 9.344508 4.558369 7.294697 6.621495 4.597037 5.391004 3.875620 7.371955 8.358244 8.469318 7.703102 7.421795 8.177857 7.898900 7.148759 8.729462 7.316045 8.840213 8.189189 5.377627 5.406630 6.552252 3.384105 6.470381 2.150637 1.082482 3.389556 2.161889 6.344688 8.126498 9.169631 9.338208 8.321883 8.790930 6.374994 7.952539 7.966207 6.354279 9.445735 7.355821 8.550822 7.477457 0.000000 8.706810 7.611456 10.770574 5.549928 8.013934 4.923234 5.827753 6.797717 4.408039 5.007802 2.062774 5.027063 6.301719 5.673091 5.393357 4.611507 7.106502 7.642101 7.483698 8.634872 8.352813 9.373684 9.265560 5.569472 5.394129 6.439545 3.246574 6.166035 3.801974 3.386647 1.083673 2.156622 4.167808 6.436933 7.220541 6.294077 5.371243 6.379268 3.648237 5.323210 4.637407 5.244266 8.979470 7.412265 10.034145 7.416280 4.301490 0.000000 8.509626 8.749309 10.854655 4.880821 9.343137 5.260676 7.089597 7.464811 5.229165 5.976574 3.368240 6.907058 8.153024 7.827131 7.111592 6.386584 8.245065 8.351654 7.972839 9.177032 8.468845 9.587589 9.272539 6.177530 6.204000 7.399285 3.796842 7.202913 3.375622 2.154169 2.151843 1.082531 5.950948 8.161964 9.018731 8.525156 7.612358 8.172517 5.300317 6.880904 6.696232 6.247252 9.658346 8.226129 9.822220 8.392035 2.506338 2.493092 0.000000 C21H17Br2Cl2N5O2 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 0 584.9710000000002 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;1;2;3;4;7;8;9;10;11;5;6;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nBr0Br0Cl0Cl0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2639,-2.9866,-.8714;4.6522,-.4209,-2.7328;-6.8546,-.007,.0688;1.786,-3.054,1.7288;-2.4786,3.2133,-1.4163;-.3643,-.3138,1.2506;-1.4171,2.6016,.5147;-.9785,-.1435,-.9285;2.397,-.3603,.4937;3.5928,-.3885,-.1345;2.6473,.7581,2.54;.8916,3.225,-.01;1.109,3.2354,-1.4999;1.8307,4.233,-.6196;-.4263,3.6917,.5771;-.2721,4.1488,2.0259;-2.2685,2.4055,-.4993;-3.0332,1.1038,-.4534;-2.3765,-.1157,-.6532;-4.41,1.1461,-.2452;-3.1262,-1.2971,-.6142;-5.1193,-.0466,-.2117;-4.4985,-1.2783,-.3916;-.0571,-.2761,.0576;1.3512,-.3501,-.3909;1.9059,-.3758,-1.6595;2.3754,-.384,1.9265;3.2883,-.3951,-1.4256;2.1218,-1.577,2.6036;2.125,-1.5698,3.9924;2.6546,.7641,3.8792;2.3946,-.3699,4.6414;1.3481,2.4078,.5394;1.6828,2.4238,-1.931;.3012,3.605,-2.1208;1.5008,5.2658,-.6556;2.8939,4.1012,-.4566;-.8204,4.5095,-.0287;.079,3.3238,2.6539;-1.2208,4.5128,2.4275;.462,4.9555,2.0823;-1.2935,1.8431,1.176;-4.9098,2.0953,-.103;-.6878,-.0712,-1.8955;-5.0721,-2.1942,-.3626;1.3961,-.3694,-2.6082;1.9234,-2.4777,4.5465;2.8759,1.7126,4.3543;2.4061,-.3177,5.7226; 0.1129485 0.0620400 0.0578786 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= 874 RedAO= T EigKep= 1.41D-06 NBF= 874 NBsUse= 869 1.00D-06 EigRej= 9.21D-07 NBFU= 869 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= 872 871 871 871 872 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -7303.81342173891 -7303.81342173905 -0.000000000142 -7303.81342174 2 7.290305010188e+03 -2.713356260747e+04 7.656351218732e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322947874 LenY= 11322118864 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. PT1431.800S Tue Sep 3 11:11:46 2024 -482.84757 -482.84608 -101.57228 -101.56896 -62.50031 -62.49885 -56.32078 -56.31930 -56.31673 -56.31663 -56.31534 -56.31511 -19.12294 -19.10988 -14.42549 -14.36917 -14.36805 -14.34788 -14.34137 -10.31541 -10.29618 -10.27872 -10.26523 -10.26228 -10.26115 -10.25890 -10.25255 -10.24756 -10.22488 -10.22000 -10.21354 -10.21172 -10.21114 -10.20654 -10.20113 -10.19950 -10.17270 -10.16592 -10.16377 -10.15703 -9.48702 -9.48351 -8.71001 -8.70856 -7.25173 -7.24813 -7.24180 -7.24135 -7.23839 -7.23793 -6.54181 -6.54024 -6.52828 -6.52803 -6.52706 -6.52647 -2.65270 -2.65111 -2.64878 -2.64861 -2.64742 -2.64699 -2.63785 -2.63785 -2.63651 -2.63650 -1.09683 -1.07349 -1.05585 -0.98461 -0.96899 -0.94122 -0.91517 -0.89854 -0.88164 -0.86798 -0.85692 -0.83268 -0.82793 -0.81812 -0.80225 -0.77941 -0.75890 -0.75467 -0.75325 -0.68749 -0.67317 -0.66238 -0.65484 -0.63820 -0.63193 -0.61138 -0.59954 -0.59817 -0.59548 -0.58910 -0.58037 -0.55088 -0.53394 -0.52911 -0.52262 -0.52028 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0.16428 0.16631 0.17124 0.17405 0.17573 0.17780 0.17883 0.17993 0.18257 0.18469 0.18674 0.18757 0.19149 0.19241 0.19436 0.19784 0.19960 0.20114 0.20327 0.20445 0.20750 0.21045 0.21190 0.21220 0.21365 0.21842 0.22022 0.22133 0.22239 0.22571 0.22679 0.22894 0.23086 0.23399 0.23543 0.23742 0.23945 0.24173 0.24227 0.24456 0.24645 0.24829 0.25379 0.25650 0.25916 0.26047 0.26313 0.26641 0.26854 0.27137 0.27431 0.27479 0.27622 0.27778 0.28046 0.28747 0.29029 0.29176 0.29369 0.29540 0.29637 0.29889 0.30049 0.30511 0.30888 0.31054 0.31108 0.31662 0.31939 0.32021 0.32497 0.32842 0.33019 0.33236 0.33385 0.33663 0.34321 0.34816 0.34933 0.35137 0.35573 0.35736 0.35929 0.36163 0.36401 0.36974 0.37541 0.37803 0.38060 0.38576 0.39263 0.39456 0.39967 0.40434 0.40703 0.40978 0.41249 0.42155 0.42336 0.42588 0.43124 0.43466 0.43812 0.44477 0.44677 0.45018 0.45557 0.45659 0.46250 0.46525 0.46880 0.47002 0.47430 0.48168 0.48703 0.49091 0.49635 0.49852 0.50178 0.50523 0.51281 0.51637 0.52433 0.52661 0.53145 0.53350 0.53611 0.53989 0.54988 0.55368 0.55989 0.56499 0.56735 0.57161 0.57620 0.57913 0.58170 0.58402 0.58924 0.59616 0.60012 0.60488 0.60794 0.61651 0.61835 0.62474 0.62770 0.62808 0.63304 0.63938 0.64375 0.64596 0.64774 0.65072 0.65787 0.66031 0.66223 0.66777 0.67378 0.67658 0.68057 0.68326 0.68641 0.68800 0.69253 0.69660 0.70103 0.70398 0.70482 0.70638 0.71104 0.71778 0.72034 0.72320 0.72689 0.73225 0.73324 0.73794 0.74573 0.74758 0.75360 0.75820 0.75952 0.76265 0.76465 0.77433 0.77740 0.77857 0.78314 0.78918 0.79086 0.79568 0.79939 0.80648 0.81337 0.81502 0.82232 0.82629 0.83357 0.83527 0.83702 0.84408 0.85069 0.85155 0.85679 0.85941 0.86328 0.86479 0.86855 0.87373 0.87493 0.87997 0.88766 0.89023 0.89918 0.90332 0.90554 0.91386 0.91961 0.92653 0.93324 0.93489 0.93996 0.94910 0.95402 0.95525 0.95864 0.96087 0.97223 0.97450 0.98100 0.98198 0.98841 0.99291 1.00098 1.00632 1.01180 1.01793 1.01958 1.02787 1.03161 1.03616 1.04434 1.05066 1.05885 1.06143 1.07000 1.07260 1.07928 1.08443 1.09571 1.10025 1.10384 1.10922 1.11921 1.12433 1.13470 1.14597 1.14845 1.15671 1.16332 1.16701 1.17586 1.18100 1.18692 1.19219 1.20229 1.21360 1.22452 1.23080 1.23431 1.23589 1.25484 1.25851 1.26305 1.26760 1.27776 1.28416 1.28691 1.29779 1.30935 1.32192 1.32828 1.33036 1.33779 1.34101 1.34847 1.35644 1.36269 1.37653 1.37973 1.38784 1.40350 1.41152 1.41873 1.43860 1.44216 1.45346 1.45519 1.47205 1.48663 1.49234 1.49847 1.50983 1.51157 1.51734 1.52793 1.53519 1.53889 1.54875 1.55403 1.56456 1.56911 1.57393 1.58284 1.59349 1.59870 1.60108 1.60421 1.60741 1.61291 1.62298 1.62638 1.63027 1.64181 1.65180 1.65370 1.65984 1.66384 1.67365 1.67611 1.67766 1.68871 1.70444 1.70798 1.71858 1.72027 1.72782 1.73696 1.74844 1.75122 1.75501 1.76233 1.76632 1.77791 1.78810 1.79163 1.80134 1.80626 1.82576 1.82969 1.83907 1.84305 1.85087 1.85768 1.86376 1.86961 1.87865 1.88932 1.89176 1.89636 1.90569 1.91456 1.92135 1.92389 1.92823 1.93013 1.93239 1.94002 1.94231 1.95576 1.96177 1.96829 1.97623 1.98026 2.00465 2.00523 2.01279 2.01774 2.02535 2.03147 2.04494 2.04980 2.05766 2.06465 2.06914 2.07752 2.09109 2.09260 2.09820 2.10097 2.10689 2.11404 2.13003 2.13554 2.14474 2.15586 2.16214 2.16493 2.18442 2.19919 2.21049 2.22135 2.23076 2.23210 2.25206 2.25757 2.26014 2.26954 2.27538 2.29014 2.29272 2.30948 2.31576 2.32431 2.33191 2.34193 2.34810 2.35189 2.36987 2.37878 2.38786 2.39262 2.40114 2.40526 2.42333 2.42502 2.42759 2.46102 2.46350 2.47648 2.49755 2.50061 2.51437 2.52326 2.53645 2.54254 2.54932 2.56645 2.57499 2.57705 2.58376 2.58566 2.59673 2.60884 2.62280 2.63504 2.64308 2.65383 2.66137 2.66572 2.67156 2.67707 2.68814 2.69620 2.71007 2.71538 2.71879 2.72567 2.73621 2.74387 2.74612 2.75448 2.76353 2.76678 2.76826 2.77742 2.78923 2.79840 2.80181 2.81200 2.81777 2.82743 2.83061 2.84775 2.85029 2.86200 2.86485 2.87167 2.87979 2.88334 2.89522 2.89761 2.90727 2.91592 2.92379 2.93578 2.94572 2.94900 2.96029 2.96790 2.97504 2.98889 2.99943 3.00831 3.02145 3.02693 3.03705 3.04134 3.04522 3.06713 3.07661 3.08641 3.09659 3.10831 3.12877 3.14428 3.15262 3.16231 3.17329 3.18683 3.20671 3.22482 3.23587 3.24061 3.26609 3.30912 3.33628 3.34393 3.35687 3.35839 3.36839 3.37259 3.37461 3.39400 3.43417 3.45637 3.48111 3.49456 3.51958 3.52584 3.55635 3.56810 3.58184 3.61938 3.65575 3.66399 3.67838 3.70912 3.72521 3.74342 3.78334 3.80007 3.82864 3.83950 3.84835 3.88985 3.93190 3.96529 3.97191 3.99615 4.01489 4.01754 4.03197 4.03438 4.04882 4.05104 4.08481 4.10057 4.11691 4.14364 4.15792 4.18694 4.22315 4.22969 4.23328 4.23694 4.24856 4.26168 4.31424 4.37794 4.39400 4.40719 4.45449 4.50682 4.54642 4.57319 4.58748 4.62437 4.83347 4.84479 4.86665 4.97676 5.02243 5.12730 5.14514 5.19793 5.25647 5.27686 5.38300 5.43328 5.78812 5.86239 6.77011 6.81259 7.56747 7.58014 7.62031 7.71501 7.77004 7.77597 9.77330 9.85299 23.50061 23.62055 23.74026 23.84507 23.86239 23.87890 23.90328 23.91169 23.92433 23.92937 23.93503 23.94347 23.98766 23.99580 24.02385 24.03218 24.05868 24.06935 24.12436 24.13623 24.14240 25.82624 25.99461 26.12757 26.32525 26.60193 26.77360 35.54166 35.56486 35.63704 35.66456 35.68104 48.01972 48.05608 50.02637 50.06239 215.76486 215.85977 289.76429 289.77743 289.81574 289.91232 289.98835 289.995591020 .834061020 .87963 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 Br Br Cl Cl O O N N N N N C C 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 -0.073112 -0.047888 0.420368 0.268732 -0.425355 -0.272211 0.257529 0.160607 0.737561 0.037391 -0.066665 0.368219 -0.522909 -0.447007 -0.465788 -0.645566 -0.489912 -0.031968 0.109104 -0.189282 -0.079019 0.694532 -0.483409 -0.410769 -0.193883 -0.131943 -1.750129 -0.216416 1.027600 -0.387544 -0.154863 -0.005171 0.201259 0.196268 0.175351 0.163699 0.169232 0.177997 0.173503 0.165656 0.169297 0.305171 0.195217 0.340473 0.205359 0.195269 0.206080 0.181392 0.187944 -0.00000 -0.1620 -1.4682 4.6670 4.8952 -251.8986 -229.7987 -194.4027 10.1438 5.9033 11.7262 -26.5319 -4.4320 30.9640 10.1438 5.9033 11.7262 11.7237 -125.2214 64.0713 43.8822 -64.4701 7.0308 118.4867 -71.7607 29.2068 -34.8192 -13979.3490 -5946.8846 -3630.4298 257.5850 -411.6153 264.9408 268.9553 41.4891 49.7244 -3290.3392 -2876.8575 -1775.6611 122.3060 -168.1067 44.4160 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE ALCAMI 2024-09-03T00:00:00.000 0 Wavefunction CyclaniliproleCONF72 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-7303.8134217 RMSD=2.453e-10 Dipole=0.2651609,0.9786915,-1.6373857 Quadrupole=-14.4112938,-6.3247394,20.7360332,-7.079828,-15.103909,0.1544135 PG=C01 [X(C21H17Br2Cl2N5O2)] 0 -2.611113042 2.4983595734 0.7697862419 0 3.9719164772 -0.1480894977 3.5157765255 0 -6.6289495954 -0.3675802434 -1.7757748774 0 1.8654806288 3.3183979056 -0.7970735452 0 -2.3863404403 -3.6657001853 -0.0882128051 0 -0.0872102763 0.458266289 -1.40354704 0 -1.0079616844 -2.5875093547 -1.5604286562 0 -1.1195865128 -0.2293863542 0.4979792294 0 2.4438624714 0.4402497695 -0.0645717079 0 3.477440577 0.3717326626 0.802863153 0 3.2078129424 -0.1704935775 -2.1963143749 0 1.1889024941 -3.2221379561 -0.6858878674 0 1.0948659565 -3.5638818649 0.7775148089 0 2.067381917 -4.3046374164 -0.1148667745 0 0.0665584351 -3.5943867186 -1.6351316043 0 0.5555299443 -3.7020518498 -3.0777184008 0 -2.0638430909 -2.6621783574 -0.7412936038 0 -2.9143338397 -1.4157143234 -0.674503774 0 -2.4229637096 -0.2490494458 -0.0781466059 0 -4.2095708128 -1.4639700632 -1.1852109573 0 -3.2496758306 0.8793288231 -0.0273245452 0 -4.9989755556 -0.3243075631 -1.1177481359 0 -4.5395556517 0.8574831824 -0.5457120304 0 -0.0301940718 0.1614024435 -0.2087297811 0 1.2433365613 0.1868287259 0.5443757619 0 1.520479111 -0.0558648343 1.8792967232 0 2.7159033266 0.7896144352 -1.4276577261 0 2.9141636828 0.0712047271 1.9656872011 0 2.503092864 2.0947203098 -1.8721081876 0 2.7928175759 2.4050303899 -3.1944527609 0 3.4913245425 0.1298090113 -3.4703084233 0 3.2950290212 1.3966929259 -4.0098020158 0 1.674975079 -2.2836349979 -0.9327985936 0 1.4937594819 -2.8500876026 1.4882665835 0 0.2122908405 -4.0972766808 1.1109887978 0 1.8294670753 -5.3306888555 -0.3747235075 0 3.1255781252 -4.0969852554 -0.0072212758 0 -0.3701832674 -4.5439020477 -1.3209133576 0 0.954389316 -2.7422090216 -3.4210200933 0 -0.2542797776 -4.0021287458 -3.7471019971 0 1.3536341202 -4.4448351245 -3.142438745 0 -0.818122675 -1.6937394986 -1.9998680425 0 -4.5837159021 -2.3747314296 -1.6342394341 0 -1.029077786 -0.508986503 1.4667352972 0 -5.1733677916 1.7322860205 -0.5033921912 0 0.8287992586 -0.2989533495 2.6683047566 0 2.6304729766 3.4066657837 -3.5714651041 0 3.8884233777 -0.6755995857 -4.0769189272 0 3.5335190261 1.5933145351 -5.0472679436 Gaussian 16 3-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C21H17Br2Cl2N5O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 584.9710000000002 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;1;2;3;4;7;8;9;10;11;5;6;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nBr0Br0Cl0Cl0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6111,2.4984,.7698;3.9719,-.1481,3.5158;-6.6289,-.3676,-1.7758;1.8655,3.3184,-.7971;-2.3863,-3.6657,-.0882;-.0872,.4583,-1.4035;-1.008,-2.5875,-1.5604;-1.1196,-.2294,.498;2.4439,.4402,-.0646;3.4774,.3717,.8029;3.2078,-.1705,-2.1963;1.1889,-3.2221,-.6859;1.0949,-3.5639,.7775;2.0674,-4.3046,-.1149;.0666,-3.5944,-1.6351;.5555,-3.7021,-3.0777;-2.0638,-2.6622,-.7413;-2.9143,-1.4157,-.6745;-2.423,-.249,-.0781;-4.2096,-1.464,-1.1852;-3.2497,.8793,-.0273;-4.999,-.3243,-1.1177;-4.5396,.8575,-.5457;-.0302,.1614,-.2087;1.2433,.1868,.5444;1.5205,-.0559,1.8793;2.7159,.7896,-1.4277;2.9142,.0712,1.9657;2.5031,2.0947,-1.8721;2.7928,2.405,-3.1945;3.4913,.1298,-3.4703;3.295,1.3967,-4.0098;1.675,-2.2836,-.9328;1.4938,-2.8501,1.4883;.2123,-4.0973,1.111;1.8295,-5.3307,-.3747;3.1256,-4.097,-.0072;-.3702,-4.5439,-1.3209;.9544,-2.7422,-3.421;-.2543,-4.0021,-3.7471;1.3536,-4.4448,-3.1424;-.8181,-1.6937,-1.9999;-4.5837,-2.3747,-1.6342;-1.0291,-.509,1.4667;-5.1734,1.7323,-.5034;.8288,-.299,2.6683;2.6305,3.4067,-3.5715;3.8884,-.6756,-4.0769;3.5335,1.5933,-5.0473; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Cyclaniliprole CONF72 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 79 79 35 35 16 16 14 14 14 14 14 12 12 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 78.9183361 78.9183361 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 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 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 3 3 3 3 0 0 2 2 2 2 2 0 0 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 24.5000000 24.5000000 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 910 A 874 A 874 1438 910 149 149 4883.1559063002 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 -0.0719328964 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 7.607919 0.000000 5.553062 11.850192 0.000000 4.813253 5.920666 9.311264 0.000000 6.227545 8.111088 5.632512 8.207198 0.000000 3.905822 6.406553 6.604160 3.515845 4.901347 0.000000 5.819455 7.517833 6.047311 6.612044 2.286885 3.185772 0.000000 3.120758 5.919216 5.961723 4.813996 3.708981 2.270346 3.132131 0.000000 5.521299 3.937002 9.268049 3.025694 6.339578 2.863478 4.829079 3.669202 0.000000 6.449350 2.806175 10.456342 3.720356 7.174873 4.193146 5.870357 4.646177 1.351082 0.000000 7.055525 5.763015 9.847720 3.991503 6.924963 3.446882 4.900926 5.097948 2.345411 3.059702 0.000000 7.020199 5.903298 8.393757 6.576377 3.651893 3.960918 2.448221 3.960710 3.920975 4.513280 3.958525 0.000000 7.105288 5.238620 8.740307 7.102038 3.588683 4.725676 3.292593 4.012580 4.308361 4.600692 4.982298 1.505715 0.000000 8.303716 5.838297 9.689438 7.656163 4.499399 5.384071 3.807350 5.209608 4.760065 4.969802 4.766986 1.506518 1.513556 0.000000 7.076377 7.325342 7.433834 7.192013 2.900820 4.062176 1.474441 4.156962 4.939284 5.771312 4.680326 1.516341 2.622825 2.611313 0.000000 7.954623 8.232650 8.026861 7.496934 4.194409 4.530366 2.447219 5.258425 5.459260 6.339731 4.503708 2.520383 3.895228 3.380428 1.527004 0.000000 5.404999 7.802159 5.213015 7.156115 1.239990 3.752710 1.338448 2.888926 5.513839 6.503450 6.009654 3.301057 3.619018 4.489666 2.491299 3.660783 0.000000 4.183048 8.160010 4.013696 6.728556 2.384313 3.469285 2.406703 2.450145 5.703235 6.799438 6.430176 4.483285 4.774585 5.785893 3.815120 4.800285 1.510453 0.000000 2.881431 7.336278 4.537214 5.624437 3.416862 2.777179 3.109306 1.425167 4.915416 5.998026 6.016515 4.717434 4.908706 6.050814 4.451203 5.458212 2.528225 1.399355 0.000000 4.698631 9.527201 2.721071 7.741314 3.061893 4.553737 3.413712 3.728985 7.010710 8.149380 7.596907 5.699473 6.033156 6.972457 4.798582 5.594352 2.497381 1.393122 2.427671 0.000000 1.914265 8.109288 4.003917 5.718951 4.626699 3.474546 4.403937 2.458144 5.710565 6.797129 6.892446 6.079203 6.266174 7.426458 5.796256 6.691304 3.802397 2.408011 1.399740 2.784448 0.000000 4.151159 10.098391 1.758319 7.777718 4.364712 4.981921 4.609364 4.203480 7.555764 8.719108 8.278789 6.846441 7.156938 8.172038 6.051507 6.789932 3.771254 2.394445 2.778898 1.387999 2.387009 0.000000 2.853402 9.484304 2.716505 6.866132 5.030391 4.551773 5.036842 3.737214 7.012397 8.144129 7.987675 7.034074 7.283276 8.395519 6.497866 7.291112 4.307601 2.797385 2.433720 2.430431 1.390321 1.391014 0.000000 3.616629 5.475822 6.802869 3.729122 4.495850 1.232464 3.215530 1.356071 2.493891 3.656646 3.813835 3.627978 4.014496 4.934992 4.018698 4.847726 3.520222 3.320016 2.431228 4.589394 3.303542 5.074546 4.575197 0.000000 4.500085 4.048029 8.225774 3.463131 5.330732 2.374539 4.146745 2.399749 1.369782 2.256596 3.390904 3.624578 3.760881 4.613775 4.520249 5.358735 4.550519 4.619528 3.744233 5.954058 4.581873 6.479998 5.922830 1.479762 0.000000 4.982482 2.948918 8.936996 4.320606 5.671441 3.691349 4.963260 2.984643 2.208482 2.274038 4.412578 4.088447 3.701520 4.725236 5.194827 6.228788 5.148566 5.295154 4.406773 6.648868 5.221510 7.180364 6.590819 2.609913 1.384818 0.000000 6.010464 5.185981 9.422662 2.741460 6.904841 2.822733 5.028893 4.411057 1.433201 2.393697 1.324619 4.356158 5.142322 5.300510 5.126552 5.250236 5.935650 6.093463 5.413682 7.286948 6.128386 7.801040 7.309180 3.069444 2.533914 3.616604 0.000000 6.152231 1.889367 10.259731 4.390541 6.802816 4.528775 5.906380 4.302983 2.116442 1.326559 4.179343 4.566561 4.235027 4.918713 5.874633 6.725813 6.291238 6.569088 5.724050 7.939302 6.528252 8.501869 7.904637 3.661348 2.196624 1.402129 3.474221 0.000000 5.770410 6.018051 9.458668 1.749181 7.763458 3.099549 5.860710 4.913511 2.451116 3.327689 2.394355 5.603856 6.404950 6.650528 6.193448 6.232902 6.690570 6.565510 5.742612 7.628628 6.162366 7.918446 7.272481 3.594731 3.326625 4.434364 1.395036 4.358012 0.000000 6.702713 7.275704 9.923191 2.727933 8.563070 3.910472 6.483935 5.990084 3.711912 4.536689 2.793175 6.366354 7.368004 7.418204 6.771778 6.505039 7.435170 7.315724 6.630225 8.248616 6.990722 8.513168 7.948234 4.681645 4.615208 5.780812 2.395214 5.664672 1.388822 0.000000 7.799242 7.008108 10.273207 4.467287 7.771191 4.145515 5.592409 6.093999 3.576673 4.280037 1.339261 4.928458 6.118036 5.740289 5.382056 4.843157 6.789890 7.158046 6.828550 8.189358 7.606379 8.821902 8.577751 4.799999 4.601564 5.704120 2.282333 5.466864 2.718772 2.395963 0.000000 7.677281 7.712254 10.324189 4.007266 8.560645 4.371813 6.355236 6.515601 4.147784 4.923978 2.398420 6.067765 7.236465 7.013045 6.401012 5.862664 7.474964 7.588810 7.131748 8.513561 7.678604 8.950773 8.583204 5.199154 5.139431 6.319845 2.715032 6.132573 2.384143 1.390595 1.390892 0.000000 6.643555 5.443006 8.563705 5.606914 4.372381 3.293163 2.772077 3.751884 2.960499 3.648614 2.900247 1.085366 2.213759 2.215276 2.190513 2.804594 3.762809 4.677794 4.654360 5.946717 5.922534 6.958074 6.974013 3.067586 2.910592 3.590920 3.282267 3.934727 4.553908 5.324306 3.944971 5.063333 0.000000 6.780271 4.189612 9.099187 6.588715 4.266812 4.669824 3.952480 3.831230 3.760362 3.845113 4.867683 2.226726 1.083414 2.239374 3.513759 4.738601 4.202712 5.115300 4.955782 6.449557 6.221394 7.438178 7.367770 3.777738 3.190063 2.821577 4.821170 3.283204 6.063167 7.157631 6.120255 7.176941 2.493043 0.000000 7.182649 5.959351 8.309429 7.833643 2.894344 5.212059 3.302255 4.136454 5.191435 5.543301 5.943991 2.224501 1.083814 2.233178 2.795588 4.221289 3.266687 4.489381 4.813259 5.635574 6.168271 6.808808 7.062177 4.465065 4.442709 4.316789 6.049339 5.040522 7.244824 8.214374 7.043337 8.118465 3.099324 1.827561 0.000000 9.073183 6.825351 9.906574 8.659468 4.541730 6.184184 4.120914 5.956661 5.811833 6.051458 5.643195 2.225564 2.233584 1.084855 2.776908 3.403168 4.734257 6.157966 6.632811 7.216535 8.030112 8.499622 8.881844 5.800772 5.624170 5.744550 6.273161 5.986196 7.604777 8.289769 6.493185 7.785842 3.101589 3.120387 2.518711 0.000000 8.775645 5.359252 10.591839 7.563043 5.529359 5.746482 4.666596 5.764978 4.588521 4.555160 4.496246 2.230843 2.241384 1.083737 3.501471 4.023565 5.433933 6.641914 6.752626 7.881931 8.087519 9.026336 9.142812 5.304090 4.711492 4.739826 5.105324 4.616370 6.496346 7.248819 5.476544 6.799255 2.499836 2.540486 3.120519 1.826742 0.000000 7.680250 7.846691 7.537952 8.190749 2.521047 5.010847 2.071618 4.741837 5.859950 6.593793 5.717962 2.140343 2.740476 2.730114 1.091355 2.156854 2.597177 4.083639 4.919770 4.923951 6.275052 6.266735 6.867282 4.846900 5.335032 5.827386 6.162931 6.548885 7.254711 7.861449 6.432318 7.480279 3.072802 3.772901 2.540256 2.520470 3.761099 0.000000 7.598633 7.997129 8.114969 6.666794 4.808421 3.924050 2.708607 5.096490 4.859251 5.822681 3.632016 2.786804 4.280488 3.822379 2.168836 1.094643 4.036962 4.926455 5.366299 5.770548 6.504373 6.825970 7.169980 4.440628 4.938331 5.969109 4.421561 6.385345 5.309755 5.470395 3.832357 4.791218 2.630738 4.940005 4.788113 4.092177 4.266556 3.067742 0.000000 8.259134 9.244661 7.598190 8.172280 4.248098 5.041358 2.711222 5.744829 6.369908 7.332025 5.391888 3.473067 4.741773 4.321430 2.174767 1.092663 3.755645 4.817290 5.678911 5.352557 6.829185 6.553778 7.226916 5.468572 6.181181 7.097826 6.096115 7.698509 6.949120 7.116313 5.583823 6.466365 3.820412 5.638433 4.881371 4.180910 5.041740 2.488643 1.776122 0.000000 8.901274 8.345613 9.067162 8.125916 4.891090 5.398165 3.395519 6.094216 5.875876 6.578395 4.754275 2.748957 4.026050 3.113725 2.156803 1.092193 4.541202 5.786348 6.423176 6.607991 7.696825 7.837970 8.341898 5.633742 5.920902 6.671486 5.674127 6.994485 6.760235 6.999615 5.060098 6.216493 3.107500 4.899621 4.417591 2.944724 3.618062 2.509844 1.770858 1.773977 0.000000 5.334744 7.466984 5.964447 5.811193 3.162651 2.349672 1.013889 2.911091 4.351991 5.529317 4.308947 2.844415 3.856269 4.323905 2.127946 2.661203 2.018342 2.495594 2.890615 3.495480 4.052661 4.486982 4.740503 2.696397 3.776152 4.816597 4.357042 5.724563 5.039764 5.591586 4.904983 5.523461 2.775275 4.341546 4.064010 4.783119 5.029812 2.963959 2.502151 2.949476 3.686533 0.000000 5.780789 10.231297 2.869089 8.643188 2.980815 5.319554 3.582840 4.598810 7.731419 8.858035 8.116804 5.911057 6.283067 7.090143 4.807558 5.500660 2.688817 2.151196 3.407169 1.082173 3.866620 2.154865 3.410873 5.403574 6.727741 7.415071 7.958656 8.669503 8.381852 8.927129 8.651598 9.052158 6.298534 6.849213 5.788361 7.173073 8.065145 4.749456 5.830800 5.084941 6.466229 3.844103 0.000000 3.468819 5.416527 6.472436 5.305862 3.771587 3.171942 3.672114 1.012352 3.912450 4.639515 5.611039 4.112714 3.783986 5.147474 4.510176 5.775700 3.253055 2.993535 2.096937 4.249747 3.015077 4.740649 4.270906 2.062613 2.549269 2.622168 4.908030 4.016806 5.513927 6.695151 6.724321 7.233393 4.027287 3.441791 3.813578 5.900090 5.683964 4.948300 5.728139 6.323484 6.512504 3.669534 5.072721 0.000000 2.961925 10.164928 2.854315 7.221315 6.089183 5.320000 6.093321 4.613464 7.738483 8.854033 8.759609 8.065860 8.305472 9.435245 7.557189 8.305387 5.388604 3.878456 3.416321 3.407321 2.157491 2.153468 1.081105 5.385790 6.682840 7.326819 7.998968 8.617639 7.805946 8.435313 9.297710 9.171765 7.950586 8.331593 8.099095 9.946953 10.153772 7.945405 8.129149 8.222080 9.366064 5.739795 4.300476 5.106843 0.000000 4.823104 3.258858 8.681738 5.115543 5.410221 4.241749 5.147171 2.917423 3.259366 3.308322 5.416708 4.463775 3.782279 5.032458 5.473615 6.683752 5.057428 5.141261 4.256694 6.449188 5.028790 6.949662 6.362899 3.037618 2.217859 1.077055 4.639294 2.231464 5.398915 6.748394 6.704883 7.318102 4.197966 2.888416 4.151214 5.964874 5.182536 5.947353 6.562404 7.486255 7.157411 5.142919 7.219145 2.222519 7.086015 0.000000 6.866273 8.041440 10.159052 2.879280 9.344508 4.558369 7.294697 6.621495 4.597037 5.391004 3.875620 7.371955 8.358244 8.469318 7.703102 7.421795 8.177857 7.898900 7.148759 8.729462 7.316045 8.840213 8.189189 5.377627 5.406630 6.552252 3.384105 6.470381 2.150637 1.082482 3.389556 2.161889 6.344688 8.126498 9.169631 9.338208 8.321883 8.790930 6.374994 7.952539 7.966207 6.354279 9.445735 7.355821 8.550822 7.477457 0.000000 8.706810 7.611456 10.770574 5.549928 8.013934 4.923234 5.827753 6.797717 4.408039 5.007802 2.062774 5.027063 6.301719 5.673091 5.393357 4.611507 7.106502 7.642101 7.483698 8.634872 8.352813 9.373684 9.265560 5.569472 5.394129 6.439545 3.246574 6.166035 3.801974 3.386647 1.083673 2.156622 4.167808 6.436933 7.220541 6.294077 5.371243 6.379268 3.648237 5.323210 4.637407 5.244266 8.979470 7.412265 10.034145 7.416280 4.301490 0.000000 8.509626 8.749309 10.854655 4.880821 9.343137 5.260676 7.089597 7.464811 5.229165 5.976574 3.368240 6.907058 8.153024 7.827131 7.111592 6.386584 8.245065 8.351654 7.972839 9.177032 8.468845 9.587589 9.272539 6.177530 6.204000 7.399285 3.796842 7.202913 3.375622 2.154169 2.151843 1.082531 5.950948 8.161964 9.018731 8.525156 7.612358 8.172517 5.300317 6.880904 6.696232 6.247252 9.658346 8.226129 9.822220 8.392035 2.506338 2.493092 0.000000 C21H17Br2Cl2N5O2 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 0 584.9710000000002 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;1;2;3;4;7;8;9;10;11;5;6;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nBr0Br0Cl0Cl0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2639,-2.9866,-.8714;4.6522,-.4209,-2.7328;-6.8546,-.007,.0688;1.786,-3.054,1.7288;-2.4786,3.2133,-1.4163;-.3643,-.3138,1.2506;-1.4171,2.6016,.5147;-.9785,-.1435,-.9285;2.397,-.3603,.4937;3.5928,-.3885,-.1345;2.6473,.7581,2.54;.8916,3.225,-.01;1.109,3.2354,-1.4999;1.8307,4.233,-.6196;-.4263,3.6917,.5771;-.2721,4.1488,2.0259;-2.2685,2.4055,-.4993;-3.0332,1.1038,-.4534;-2.3765,-.1157,-.6532;-4.41,1.1461,-.2452;-3.1262,-1.2971,-.6142;-5.1193,-.0466,-.2117;-4.4985,-1.2783,-.3916;-.0571,-.2761,.0576;1.3512,-.3501,-.3909;1.9059,-.3758,-1.6595;2.3754,-.384,1.9265;3.2883,-.3951,-1.4256;2.1218,-1.577,2.6036;2.125,-1.5698,3.9924;2.6546,.7641,3.8792;2.3946,-.3699,4.6414;1.3481,2.4078,.5394;1.6828,2.4238,-1.931;.3012,3.605,-2.1208;1.5008,5.2658,-.6556;2.8939,4.1012,-.4566;-.8204,4.5095,-.0287;.079,3.3238,2.6539;-1.2208,4.5128,2.4275;.462,4.9555,2.0823;-1.2935,1.8431,1.176;-4.9098,2.0953,-.103;-.6878,-.0712,-1.8955;-5.0721,-2.1942,-.3626;1.3961,-.3694,-2.6082;1.9234,-2.4777,4.5465;2.8759,1.7126,4.3543;2.4061,-.3177,5.7226; 0.1129485 0.0620400 0.0578786 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= 874 RedAO= T EigKep= 1.41D-06 NBF= 874 NBsUse= 869 1.00D-06 EigRej= 9.21D-07 NBFU= 869 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= 872 871 871 871 872 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -7303.81342173891 -7303.81342173926 -0.000000000353 -7303.81342174 2 7.290305010188e+03 -2.713356260747e+04 7.656351218732e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322947874 LenY= 11322118864 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 4.5473 272.65 0.0324 0.000 135 150 0.10786 139 150 0.11729 145 150 -0.18604 146 150 -0.33306 148 150 0.54790 -7303.64630990 2 Singlet-A 4.6234 268.17 0.0022 0.000 149 150 0.69316 3 Singlet-A 4.7779 259.50 0.0317 0.000 145 150 -0.12465 146 150 -0.21858 147 150 0.55283 148 150 -0.25564 149 152 0.11929 4 Singlet-A 4.7956 258.54 0.0470 0.000 145 150 0.21307 146 150 0.34945 147 150 0.37820 148 150 0.32703 148 151 0.16164 5 Singlet-A 4.8458 255.86 0.0243 0.000 145 153 -0.22867 146 153 0.13850 147 150 -0.18846 147 152 0.17293 149 150 -0.10552 149 152 0.53641 149 153 -0.14505 6 Singlet-A 4.9447 250.74 0.0033 0.000 145 150 0.57115 146 150 -0.35660 7 Singlet-A 4.9882 248.55 0.0202 0.000 145 150 -0.13583 146 150 -0.11395 148 150 -0.10468 148 151 0.63605 8 Singlet-A 5.0590 245.08 0.0131 0.000 142 152 -0.15199 143 150 -0.13780 143 152 -0.14631 145 150 0.13284 145 152 -0.14744 146 152 0.10722 147 152 0.46537 149 152 -0.26828 149 153 -0.17328 9 Singlet-A 5.1073 242.76 0.0292 0.000 135 150 0.11044 139 150 0.26059 140 150 -0.12888 141 150 0.10172 141 151 -0.20327 145 151 0.23574 146 150 0.12859 146 151 0.42234 148 151 0.12411 148 154 0.13450 10 Singlet-A 5.1286 241.75 0.0003 0.000 135 150 0.10737 139 151 -0.17512 141 150 0.38373 141 151 0.33257 142 150 0.18090 142 151 0.14286 143 150 -0.24035 146 150 0.11832 149 151 0.12469 PT60404.700S Tue Sep 3 13:31:18 2024 -482.84757 -482.84608 -101.57228 -101.56896 -62.50031 -62.49885 -56.32078 -56.31930 -56.31673 -56.31663 -56.31534 -56.31511 -19.12294 -19.10988 -14.42549 -14.36917 -14.36805 -14.34788 -14.34137 -10.31541 -10.29618 -10.27872 -10.26523 -10.26228 -10.26115 -10.25890 -10.25255 -10.24756 -10.22488 -10.22000 -10.21354 -10.21172 -10.21114 -10.20654 -10.20113 -10.19950 -10.17270 -10.16592 -10.16377 -10.15703 -9.48702 -9.48351 -8.71001 -8.70856 -7.25173 -7.24813 -7.24180 -7.24135 -7.23839 -7.23793 -6.54181 -6.54024 -6.52828 -6.52803 -6.52706 -6.52647 -2.65270 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1.64181 1.65180 1.65370 1.65984 1.66384 1.67365 1.67611 1.67766 1.68871 1.70444 1.70798 1.71858 1.72027 1.72782 1.73696 1.74844 1.75122 1.75501 1.76233 1.76632 1.77791 1.78810 1.79163 1.80134 1.80626 1.82576 1.82969 1.83907 1.84305 1.85087 1.85768 1.86376 1.86961 1.87865 1.88932 1.89176 1.89636 1.90569 1.91456 1.92135 1.92389 1.92823 1.93013 1.93239 1.94002 1.94231 1.95576 1.96177 1.96829 1.97623 1.98026 2.00465 2.00523 2.01279 2.01774 2.02535 2.03147 2.04494 2.04980 2.05766 2.06465 2.06914 2.07752 2.09109 2.09260 2.09820 2.10097 2.10689 2.11404 2.13003 2.13554 2.14474 2.15586 2.16214 2.16493 2.18442 2.19919 2.21049 2.22135 2.23076 2.23210 2.25206 2.25757 2.26014 2.26954 2.27538 2.29014 2.29272 2.30948 2.31576 2.32431 2.33191 2.34193 2.34810 2.35189 2.36987 2.37878 2.38786 2.39262 2.40114 2.40526 2.42333 2.42502 2.42759 2.46102 2.46350 2.47648 2.49755 2.50061 2.51437 2.52326 2.53645 2.54254 2.54932 2.56645 2.57499 2.57705 2.58376 2.58566 2.59673 2.60884 2.62280 2.63504 2.64308 2.65383 2.66137 2.66572 2.67156 2.67707 2.68814 2.69620 2.71007 2.71538 2.71879 2.72567 2.73621 2.74387 2.74612 2.75448 2.76353 2.76678 2.76826 2.77742 2.78923 2.79840 2.80181 2.81200 2.81777 2.82743 2.83061 2.84775 2.85029 2.86200 2.86485 2.87167 2.87979 2.88334 2.89522 2.89761 2.90727 2.91592 2.92379 2.93578 2.94572 2.94900 2.96029 2.96790 2.97504 2.98889 2.99943 3.00831 3.02145 3.02693 3.03705 3.04134 3.04522 3.06713 3.07661 3.08641 3.09659 3.10831 3.12877 3.14428 3.15262 3.16231 3.17329 3.18683 3.20671 3.22482 3.23587 3.24061 3.26609 3.30912 3.33628 3.34393 3.35687 3.35839 3.36839 3.37259 3.37461 3.39400 3.43417 3.45637 3.48111 3.49456 3.51958 3.52584 3.55635 3.56810 3.58184 3.61938 3.65575 3.66399 3.67838 3.70912 3.72521 3.74342 3.78334 3.80007 3.82864 3.83950 3.84835 3.88985 3.93190 3.96529 3.97191 3.99615 4.01489 4.01754 4.03197 4.03438 4.04882 4.05104 4.08481 4.10057 4.11691 4.14364 4.15792 4.18694 4.22315 4.22969 4.23328 4.23694 4.24856 4.26168 4.31424 4.37794 4.39400 4.40719 4.45449 4.50682 4.54642 4.57319 4.58748 4.62437 4.83347 4.84479 4.86665 4.97676 5.02243 5.12730 5.14514 5.19793 5.25647 5.27686 5.38300 5.43328 5.78812 5.86239 6.77011 6.81259 7.56747 7.58014 7.62031 7.71501 7.77004 7.77597 9.77330 9.85299 23.50061 23.62055 23.74026 23.84507 23.86239 23.87890 23.90328 23.91169 23.92433 23.92937 23.93503 23.94347 23.98766 23.99580 24.02385 24.03218 24.05868 24.06935 24.12436 24.13623 24.14240 25.82624 25.99461 26.12757 26.32525 26.60193 26.77360 35.54166 35.56486 35.63704 35.66456 35.68104 48.01972 48.05608 50.02637 50.06239 215.76486 215.85977 289.76429 289.77743 289.81574 289.91232 289.98835 289.995591020 .834061020 .87963 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 Br Br Cl Cl O O N N N N N C C 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 -0.073112 -0.047888 0.420368 0.268732 -0.425355 -0.272211 0.257529 0.160607 0.737561 0.037391 -0.066665 0.368219 -0.522909 -0.447007 -0.465788 -0.645566 -0.489912 -0.031968 0.109104 -0.189282 -0.079019 0.694532 -0.483409 -0.410769 -0.193883 -0.131943 -1.750129 -0.216416 1.027600 -0.387544 -0.154863 -0.005171 0.201259 0.196268 0.175351 0.163699 0.169232 0.177997 0.173503 0.165656 0.169297 0.305171 0.195217 0.340473 0.205359 0.195269 0.206080 0.181392 0.187944 -0.00000 -0.1620 -1.4682 4.6670 4.8952 -251.8986 -229.7987 -194.4027 10.1438 5.9033 11.7262 -26.5319 -4.4320 30.9640 10.1438 5.9033 11.7262 11.7237 -125.2214 64.0713 43.8822 -64.4701 7.0308 118.4867 -71.7607 29.2068 -34.8192 -13979.3490 -5946.8846 -3630.4298 257.5850 -411.6153 264.9408 268.9553 41.4891 49.7244 -3290.3392 -2876.8575 -1775.6611 122.3060 -168.1067 44.4160 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE ALCAMI 2024-09-03T00:00:00.000 0 Electronic spectrum Cyclaniliprole CONF72 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-7303.8134217 RMSD=2.482e-10 PG=C01 [X(C21H17Br2Cl2N5O2)] 0 -2.611113042 2.4983595734 0.7697862419 0 3.9719164772 -0.1480894977 3.5157765255 0 -6.6289495954 -0.3675802434 -1.7757748774 0 1.8654806288 3.3183979056 -0.7970735452 0 -2.3863404403 -3.6657001853 -0.0882128051 0 -0.0872102763 0.458266289 -1.40354704 0 -1.0079616844 -2.5875093547 -1.5604286562 0 -1.1195865128 -0.2293863542 0.4979792294 0 2.4438624714 0.4402497695 -0.0645717079 0 3.477440577 0.3717326626 0.802863153 0 3.2078129424 -0.1704935775 -2.1963143749 0 1.1889024941 -3.2221379561 -0.6858878674 0 1.0948659565 -3.5638818649 0.7775148089 0 2.067381917 -4.3046374164 -0.1148667745 0 0.0665584351 -3.5943867186 -1.6351316043 0 0.5555299443 -3.7020518498 -3.0777184008 0 -2.0638430909 -2.6621783574 -0.7412936038 0 -2.9143338397 -1.4157143234 -0.674503774 0 -2.4229637096 -0.2490494458 -0.0781466059 0 -4.2095708128 -1.4639700632 -1.1852109573 0 -3.2496758306 0.8793288231 -0.0273245452 0 -4.9989755556 -0.3243075631 -1.1177481359 0 -4.5395556517 0.8574831824 -0.5457120304 0 -0.0301940718 0.1614024435 -0.2087297811 0 1.2433365613 0.1868287259 0.5443757619 0 1.520479111 -0.0558648343 1.8792967232 0 2.7159033266 0.7896144352 -1.4276577261 0 2.9141636828 0.0712047271 1.9656872011 0 2.503092864 2.0947203098 -1.8721081876 0 2.7928175759 2.4050303899 -3.1944527609 0 3.4913245425 0.1298090113 -3.4703084233 0 3.2950290212 1.3966929259 -4.0098020158 0 1.674975079 -2.2836349979 -0.9327985936 0 1.4937594819 -2.8500876026 1.4882665835 0 0.2122908405 -4.0972766808 1.1109887978 0 1.8294670753 -5.3306888555 -0.3747235075 0 3.1255781252 -4.0969852554 -0.0072212758 0 -0.3701832674 -4.5439020477 -1.3209133576 0 0.954389316 -2.7422090216 -3.4210200933 0 -0.2542797776 -4.0021287458 -3.7471019971 0 1.3536341202 -4.4448351245 -3.142438745 0 -0.818122675 -1.6937394986 -1.9998680425 0 -4.5837159021 -2.3747314296 -1.6342394341 0 -1.029077786 -0.508986503 1.4667352972 0 -5.1733677916 1.7322860205 -0.5033921912 0 0.8287992586 -0.2989533495 2.6683047566 0 2.6304729766 3.4066657837 -3.5714651041 0 3.8884233777 -0.6755995857 -4.0769189272 0 3.5335190261 1.5933145351 -5.0472679436 Gaussian 16 3-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C21H17Br2Cl2N5O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 584.9710000000002 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;1;2;3;4;7;8;9;10;11;5;6;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nBr0Br0Cl0Cl0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6111,2.4984,.7698;3.9719,-.1481,3.5158;-6.6289,-.3676,-1.7758;1.8655,3.3184,-.7971;-2.3863,-3.6657,-.0882;-.0872,.4583,-1.4035;-1.008,-2.5875,-1.5604;-1.1196,-.2294,.498;2.4439,.4402,-.0646;3.4774,.3717,.8029;3.2078,-.1705,-2.1963;1.1889,-3.2221,-.6859;1.0949,-3.5639,.7775;2.0674,-4.3046,-.1149;.0666,-3.5944,-1.6351;.5555,-3.7021,-3.0777;-2.0638,-2.6622,-.7413;-2.9143,-1.4157,-.6745;-2.423,-.249,-.0781;-4.2096,-1.464,-1.1852;-3.2497,.8793,-.0273;-4.999,-.3243,-1.1177;-4.5396,.8575,-.5457;-.0302,.1614,-.2087;1.2433,.1868,.5444;1.5205,-.0559,1.8793;2.7159,.7896,-1.4277;2.9142,.0712,1.9657;2.5031,2.0947,-1.8721;2.7928,2.405,-3.1945;3.4913,.1298,-3.4703;3.295,1.3967,-4.0098;1.675,-2.2836,-.9328;1.4938,-2.8501,1.4883;.2123,-4.0973,1.111;1.8295,-5.3307,-.3747;3.1256,-4.097,-.0072;-.3702,-4.5439,-1.3209;.9544,-2.7422,-3.421;-.2543,-4.0021,-3.7471;1.3536,-4.4448,-3.1424;-.8181,-1.6937,-1.9999;-4.5837,-2.3747,-1.6342;-1.0291,-.509,1.4667;-5.1734,1.7323,-.5034;.8288,-.299,2.6683;2.6305,3.4067,-3.5715;3.8884,-.6756,-4.0769;3.5335,1.5933,-5.0473; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Cyclaniliprole CONF72 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 79 79 35 35 16 16 14 14 14 14 14 12 12 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 78.9183361 78.9183361 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 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 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 3 3 3 3 0 0 2 2 2 2 2 0 0 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 24.5000000 24.5000000 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1665 A 1469 A 1469 2193 1665 149 149 4883.1559063002 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 -0.0719328964 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 7.607919 0.000000 5.553062 11.850192 0.000000 4.813253 5.920666 9.311264 0.000000 6.227545 8.111088 5.632512 8.207198 0.000000 3.905822 6.406553 6.604160 3.515845 4.901347 0.000000 5.819455 7.517833 6.047311 6.612044 2.286885 3.185772 0.000000 3.120758 5.919216 5.961723 4.813996 3.708981 2.270346 3.132131 0.000000 5.521299 3.937002 9.268049 3.025694 6.339578 2.863478 4.829079 3.669202 0.000000 6.449350 2.806175 10.456342 3.720356 7.174873 4.193146 5.870357 4.646177 1.351082 0.000000 7.055525 5.763015 9.847720 3.991503 6.924963 3.446882 4.900926 5.097948 2.345411 3.059702 0.000000 7.020199 5.903298 8.393757 6.576377 3.651893 3.960918 2.448221 3.960710 3.920975 4.513280 3.958525 0.000000 7.105288 5.238620 8.740307 7.102038 3.588683 4.725676 3.292593 4.012580 4.308361 4.600692 4.982298 1.505715 0.000000 8.303716 5.838297 9.689438 7.656163 4.499399 5.384071 3.807350 5.209608 4.760065 4.969802 4.766986 1.506518 1.513556 0.000000 7.076377 7.325342 7.433834 7.192013 2.900820 4.062176 1.474441 4.156962 4.939284 5.771312 4.680326 1.516341 2.622825 2.611313 0.000000 7.954623 8.232650 8.026861 7.496934 4.194409 4.530366 2.447219 5.258425 5.459260 6.339731 4.503708 2.520383 3.895228 3.380428 1.527004 0.000000 5.404999 7.802159 5.213015 7.156115 1.239990 3.752710 1.338448 2.888926 5.513839 6.503450 6.009654 3.301057 3.619018 4.489666 2.491299 3.660783 0.000000 4.183048 8.160010 4.013696 6.728556 2.384313 3.469285 2.406703 2.450145 5.703235 6.799438 6.430176 4.483285 4.774585 5.785893 3.815120 4.800285 1.510453 0.000000 2.881431 7.336278 4.537214 5.624437 3.416862 2.777179 3.109306 1.425167 4.915416 5.998026 6.016515 4.717434 4.908706 6.050814 4.451203 5.458212 2.528225 1.399355 0.000000 4.698631 9.527201 2.721071 7.741314 3.061893 4.553737 3.413712 3.728985 7.010710 8.149380 7.596907 5.699473 6.033156 6.972457 4.798582 5.594352 2.497381 1.393122 2.427671 0.000000 1.914265 8.109288 4.003917 5.718951 4.626699 3.474546 4.403937 2.458144 5.710565 6.797129 6.892446 6.079203 6.266174 7.426458 5.796256 6.691304 3.802397 2.408011 1.399740 2.784448 0.000000 4.151159 10.098391 1.758319 7.777718 4.364712 4.981921 4.609364 4.203480 7.555764 8.719108 8.278789 6.846441 7.156938 8.172038 6.051507 6.789932 3.771254 2.394445 2.778898 1.387999 2.387009 0.000000 2.853402 9.484304 2.716505 6.866132 5.030391 4.551773 5.036842 3.737214 7.012397 8.144129 7.987675 7.034074 7.283276 8.395519 6.497866 7.291112 4.307601 2.797385 2.433720 2.430431 1.390321 1.391014 0.000000 3.616629 5.475822 6.802869 3.729122 4.495850 1.232464 3.215530 1.356071 2.493891 3.656646 3.813835 3.627978 4.014496 4.934992 4.018698 4.847726 3.520222 3.320016 2.431228 4.589394 3.303542 5.074546 4.575197 0.000000 4.500085 4.048029 8.225774 3.463131 5.330732 2.374539 4.146745 2.399749 1.369782 2.256596 3.390904 3.624578 3.760881 4.613775 4.520249 5.358735 4.550519 4.619528 3.744233 5.954058 4.581873 6.479998 5.922830 1.479762 0.000000 4.982482 2.948918 8.936996 4.320606 5.671441 3.691349 4.963260 2.984643 2.208482 2.274038 4.412578 4.088447 3.701520 4.725236 5.194827 6.228788 5.148566 5.295154 4.406773 6.648868 5.221510 7.180364 6.590819 2.609913 1.384818 0.000000 6.010464 5.185981 9.422662 2.741460 6.904841 2.822733 5.028893 4.411057 1.433201 2.393697 1.324619 4.356158 5.142322 5.300510 5.126552 5.250236 5.935650 6.093463 5.413682 7.286948 6.128386 7.801040 7.309180 3.069444 2.533914 3.616604 0.000000 6.152231 1.889367 10.259731 4.390541 6.802816 4.528775 5.906380 4.302983 2.116442 1.326559 4.179343 4.566561 4.235027 4.918713 5.874633 6.725813 6.291238 6.569088 5.724050 7.939302 6.528252 8.501869 7.904637 3.661348 2.196624 1.402129 3.474221 0.000000 5.770410 6.018051 9.458668 1.749181 7.763458 3.099549 5.860710 4.913511 2.451116 3.327689 2.394355 5.603856 6.404950 6.650528 6.193448 6.232902 6.690570 6.565510 5.742612 7.628628 6.162366 7.918446 7.272481 3.594731 3.326625 4.434364 1.395036 4.358012 0.000000 6.702713 7.275704 9.923191 2.727933 8.563070 3.910472 6.483935 5.990084 3.711912 4.536689 2.793175 6.366354 7.368004 7.418204 6.771778 6.505039 7.435170 7.315724 6.630225 8.248616 6.990722 8.513168 7.948234 4.681645 4.615208 5.780812 2.395214 5.664672 1.388822 0.000000 7.799242 7.008108 10.273207 4.467287 7.771191 4.145515 5.592409 6.093999 3.576673 4.280037 1.339261 4.928458 6.118036 5.740289 5.382056 4.843157 6.789890 7.158046 6.828550 8.189358 7.606379 8.821902 8.577751 4.799999 4.601564 5.704120 2.282333 5.466864 2.718772 2.395963 0.000000 7.677281 7.712254 10.324189 4.007266 8.560645 4.371813 6.355236 6.515601 4.147784 4.923978 2.398420 6.067765 7.236465 7.013045 6.401012 5.862664 7.474964 7.588810 7.131748 8.513561 7.678604 8.950773 8.583204 5.199154 5.139431 6.319845 2.715032 6.132573 2.384143 1.390595 1.390892 0.000000 6.643555 5.443006 8.563705 5.606914 4.372381 3.293163 2.772077 3.751884 2.960499 3.648614 2.900247 1.085366 2.213759 2.215276 2.190513 2.804594 3.762809 4.677794 4.654360 5.946717 5.922534 6.958074 6.974013 3.067586 2.910592 3.590920 3.282267 3.934727 4.553908 5.324306 3.944971 5.063333 0.000000 6.780271 4.189612 9.099187 6.588715 4.266812 4.669824 3.952480 3.831230 3.760362 3.845113 4.867683 2.226726 1.083414 2.239374 3.513759 4.738601 4.202712 5.115300 4.955782 6.449557 6.221394 7.438178 7.367770 3.777738 3.190063 2.821577 4.821170 3.283204 6.063167 7.157631 6.120255 7.176941 2.493043 0.000000 7.182649 5.959351 8.309429 7.833643 2.894344 5.212059 3.302255 4.136454 5.191435 5.543301 5.943991 2.224501 1.083814 2.233178 2.795588 4.221289 3.266687 4.489381 4.813259 5.635574 6.168271 6.808808 7.062177 4.465065 4.442709 4.316789 6.049339 5.040522 7.244824 8.214374 7.043337 8.118465 3.099324 1.827561 0.000000 9.073183 6.825351 9.906574 8.659468 4.541730 6.184184 4.120914 5.956661 5.811833 6.051458 5.643195 2.225564 2.233584 1.084855 2.776908 3.403168 4.734257 6.157966 6.632811 7.216535 8.030112 8.499622 8.881844 5.800772 5.624170 5.744550 6.273161 5.986196 7.604777 8.289769 6.493185 7.785842 3.101589 3.120387 2.518711 0.000000 8.775645 5.359252 10.591839 7.563043 5.529359 5.746482 4.666596 5.764978 4.588521 4.555160 4.496246 2.230843 2.241384 1.083737 3.501471 4.023565 5.433933 6.641914 6.752626 7.881931 8.087519 9.026336 9.142812 5.304090 4.711492 4.739826 5.105324 4.616370 6.496346 7.248819 5.476544 6.799255 2.499836 2.540486 3.120519 1.826742 0.000000 7.680250 7.846691 7.537952 8.190749 2.521047 5.010847 2.071618 4.741837 5.859950 6.593793 5.717962 2.140343 2.740476 2.730114 1.091355 2.156854 2.597177 4.083639 4.919770 4.923951 6.275052 6.266735 6.867282 4.846900 5.335032 5.827386 6.162931 6.548885 7.254711 7.861449 6.432318 7.480279 3.072802 3.772901 2.540256 2.520470 3.761099 0.000000 7.598633 7.997129 8.114969 6.666794 4.808421 3.924050 2.708607 5.096490 4.859251 5.822681 3.632016 2.786804 4.280488 3.822379 2.168836 1.094643 4.036962 4.926455 5.366299 5.770548 6.504373 6.825970 7.169980 4.440628 4.938331 5.969109 4.421561 6.385345 5.309755 5.470395 3.832357 4.791218 2.630738 4.940005 4.788113 4.092177 4.266556 3.067742 0.000000 8.259134 9.244661 7.598190 8.172280 4.248098 5.041358 2.711222 5.744829 6.369908 7.332025 5.391888 3.473067 4.741773 4.321430 2.174767 1.092663 3.755645 4.817290 5.678911 5.352557 6.829185 6.553778 7.226916 5.468572 6.181181 7.097826 6.096115 7.698509 6.949120 7.116313 5.583823 6.466365 3.820412 5.638433 4.881371 4.180910 5.041740 2.488643 1.776122 0.000000 8.901274 8.345613 9.067162 8.125916 4.891090 5.398165 3.395519 6.094216 5.875876 6.578395 4.754275 2.748957 4.026050 3.113725 2.156803 1.092193 4.541202 5.786348 6.423176 6.607991 7.696825 7.837970 8.341898 5.633742 5.920902 6.671486 5.674127 6.994485 6.760235 6.999615 5.060098 6.216493 3.107500 4.899621 4.417591 2.944724 3.618062 2.509844 1.770858 1.773977 0.000000 5.334744 7.466984 5.964447 5.811193 3.162651 2.349672 1.013889 2.911091 4.351991 5.529317 4.308947 2.844415 3.856269 4.323905 2.127946 2.661203 2.018342 2.495594 2.890615 3.495480 4.052661 4.486982 4.740503 2.696397 3.776152 4.816597 4.357042 5.724563 5.039764 5.591586 4.904983 5.523461 2.775275 4.341546 4.064010 4.783119 5.029812 2.963959 2.502151 2.949476 3.686533 0.000000 5.780789 10.231297 2.869089 8.643188 2.980815 5.319554 3.582840 4.598810 7.731419 8.858035 8.116804 5.911057 6.283067 7.090143 4.807558 5.500660 2.688817 2.151196 3.407169 1.082173 3.866620 2.154865 3.410873 5.403574 6.727741 7.415071 7.958656 8.669503 8.381852 8.927129 8.651598 9.052158 6.298534 6.849213 5.788361 7.173073 8.065145 4.749456 5.830800 5.084941 6.466229 3.844103 0.000000 3.468819 5.416527 6.472436 5.305862 3.771587 3.171942 3.672114 1.012352 3.912450 4.639515 5.611039 4.112714 3.783986 5.147474 4.510176 5.775700 3.253055 2.993535 2.096937 4.249747 3.015077 4.740649 4.270906 2.062613 2.549269 2.622168 4.908030 4.016806 5.513927 6.695151 6.724321 7.233393 4.027287 3.441791 3.813578 5.900090 5.683964 4.948300 5.728139 6.323484 6.512504 3.669534 5.072721 0.000000 2.961925 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8.525156 7.612358 8.172517 5.300317 6.880904 6.696232 6.247252 9.658346 8.226129 9.822220 8.392035 2.506338 2.493092 0.000000 C21H17Br2Cl2N5O2 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 0 584.9710000000002 AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;1;2;3;4;7;8;9;10;11;5;6;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nBr0Br0Cl0Cl0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2639,-2.9866,-.8714;4.6522,-.4209,-2.7328;-6.8546,-.007,.0688;1.786,-3.054,1.7288;-2.4786,3.2133,-1.4163;-.3643,-.3138,1.2506;-1.4171,2.6016,.5147;-.9785,-.1435,-.9285;2.397,-.3603,.4937;3.5928,-.3885,-.1345;2.6473,.7581,2.54;.8916,3.225,-.01;1.109,3.2354,-1.4999;1.8307,4.233,-.6196;-.4263,3.6917,.5771;-.2721,4.1488,2.0259;-2.2685,2.4055,-.4993;-3.0332,1.1038,-.4534;-2.3765,-.1157,-.6532;-4.41,1.1461,-.2452;-3.1262,-1.2971,-.6142;-5.1193,-.0466,-.2117;-4.4985,-1.2783,-.3916;-.0571,-.2761,.0576;1.3512,-.3501,-.3909;1.9059,-.3758,-1.6595;2.3754,-.384,1.9265;3.2883,-.3951,-1.4256;2.1218,-1.577,2.6036;2.125,-1.5698,3.9924;2.6546,.7641,3.8792;2.3946,-.3699,4.6414;1.3481,2.4078,.5394;1.6828,2.4238,-1.931;.3012,3.605,-2.1208;1.5008,5.2658,-.6556;2.8939,4.1012,-.4566;-.8204,4.5095,-.0287;.079,3.3238,2.6539;-1.2208,4.5128,2.4275;.462,4.9555,2.0823;-1.2935,1.8431,1.176;-4.9098,2.0953,-.103;-.6878,-.0712,-1.8955;-5.0721,-2.1942,-.3626;1.3961,-.3694,-2.6082;1.9234,-2.4777,4.5465;2.8759,1.7126,4.3543;2.4061,-.3177,5.7226; 0.1129485 0.0620400 0.0578786 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= 1469 RedAO= T EigKep= 1.29D-06 NBF= 1469 NBsUse= 1461 1.00D-06 EigRej= 9.12D-07 NBFU= 1461 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= 1600 1596 1597 1600 1600 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -7303.81860084221 -7303.91514307957 -0.096542237354 -7303.91499814455 0.000144935017 -7303.91569303237 -0.000694887820 -7303.91576602480 -0.000072992429 -7303.91577259224 -0.000006567439 -7303.91577376587 -0.000001173634 -7303.91577380935 -0.000000043477 -7303.91577382153 -0.000000012180 -7303.91577382054 0.000000000984 -7303.91577382202 -0.000000001472 -7303.91577382218 -0.000000000162 -7303.91577382 12 7.289930945133e+03 -2.713389476471e+04 7.656955088945e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11319048346 LenY= 11316274456 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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1.80995 1.81970 1.82034 1.82739 1.83409 1.83812 1.84853 1.84985 1.85995 1.86333 1.87139 1.87417 1.87858 1.89048 1.89609 1.90114 1.90325 1.91740 1.92487 1.92861 1.93062 1.93876 1.93920 1.94433 1.95828 1.96565 1.97108 1.97501 1.98424 1.99335 2.00131 2.00764 2.01417 2.01930 2.02373 2.02904 2.03155 2.04471 2.04694 2.05481 2.05762 2.06170 2.06517 2.06736 2.07599 2.07941 2.08636 2.08963 2.09338 2.09741 2.10148 2.10780 2.11298 2.11592 2.12497 2.12656 2.12991 2.13351 2.14408 2.14989 2.15450 2.16443 2.16770 2.17203 2.18119 2.18746 2.18849 2.19961 2.20477 2.20802 2.21892 2.22071 2.22331 2.23175 2.23777 2.24364 2.24782 2.25470 2.26092 2.26630 2.26661 2.27508 2.28069 2.28975 2.29569 2.30227 2.30924 2.31135 2.31999 2.32526 2.32988 2.34161 2.34750 2.35926 2.36061 2.36889 2.37785 2.38396 2.38992 2.39314 2.39975 2.40830 2.41352 2.41780 2.42639 2.44132 2.44368 2.45454 2.45998 2.47049 2.47400 2.47927 2.49147 2.49874 2.51135 2.51355 2.51714 2.52759 2.53976 2.54506 2.55599 2.56465 2.57116 2.57898 2.60250 2.61747 2.62397 2.62717 2.63414 2.63813 2.64459 2.66542 2.67033 2.68478 2.69651 2.70421 2.71209 2.72216 2.72890 2.73354 2.74260 2.74727 2.75144 2.75925 2.77181 2.77865 2.78544 2.79264 2.80657 2.81033 2.81446 2.81748 2.83009 2.83153 2.83233 2.84349 2.85243 2.86037 2.86630 2.87062 2.87556 2.87903 2.88262 2.88585 2.88974 2.89138 2.90135 2.90653 2.90849 2.91190 2.91997 2.92394 2.93003 2.93279 2.93548 2.94229 2.94884 2.95625 2.96019 2.97050 2.97262 2.97948 2.98300 2.98818 2.99711 3.00608 3.00788 3.01286 3.01365 3.01688 3.02450 3.03606 3.03937 3.04525 3.05083 3.05581 3.06048 3.07190 3.07956 3.09685 3.09872 3.10302 3.10584 3.12149 3.12510 3.12658 3.13090 3.14655 3.14683 3.16014 3.16126 3.17352 3.17409 3.18412 3.18724 3.19115 3.19471 3.20174 3.21006 3.21534 3.22157 3.22999 3.23104 3.24392 3.24641 3.25173 3.25579 3.26954 3.27476 3.27653 3.27970 3.28901 3.29899 3.30012 3.30532 3.30932 3.31182 3.31802 3.32570 3.32930 3.33808 3.34871 3.35439 3.36074 3.36840 3.37145 3.37435 3.37711 3.37976 3.38645 3.38862 3.39881 3.40299 3.40706 3.41346 3.42523 3.42858 3.43477 3.44275 3.44429 3.45068 3.45360 3.45967 3.46445 3.47571 3.48173 3.48724 3.49077 3.49524 3.49848 3.50399 3.51060 3.51790 3.52869 3.52979 3.53362 3.53928 3.55644 3.56065 3.56454 3.57113 3.57414 3.57842 3.59124 3.59637 3.60217 3.61585 3.61709 3.62158 3.62498 3.63023 3.63915 3.64983 3.65488 3.65672 3.66815 3.67404 3.67628 3.68819 3.69672 3.70135 3.70932 3.71605 3.72383 3.73117 3.74321 3.74958 3.75397 3.76257 3.76564 3.77495 3.77592 3.78721 3.78880 3.79772 3.80606 3.81302 3.82325 3.83719 3.84330 3.85115 3.85455 3.86668 3.86930 3.87478 3.87892 3.88072 3.89470 3.90357 3.91331 3.91536 3.94051 3.95111 3.95941 3.96658 3.97605 3.98893 4.00949 4.01369 4.02421 4.03640 4.04324 4.04651 4.05621 4.05924 4.06435 4.06780 4.09345 4.10690 4.11691 4.12062 4.12418 4.13213 4.14558 4.15737 4.16248 4.16776 4.17210 4.18314 4.19487 4.19794 4.20525 4.21981 4.22949 4.23454 4.23732 4.24603 4.25336 4.25827 4.26269 4.26565 4.27219 4.28296 4.29392 4.30072 4.30938 4.31409 4.32254 4.32903 4.34181 4.34519 4.34944 4.35934 4.36226 4.36446 4.36962 4.37650 4.38193 4.39449 4.40000 4.40292 4.40704 4.41882 4.42160 4.42755 4.43335 4.44012 4.45241 4.45572 4.46028 4.46466 4.47215 4.47828 4.49096 4.49149 4.50257 4.50446 4.51793 4.52675 4.53064 4.53731 4.53939 4.55863 4.56198 4.57070 4.57207 4.58225 4.59718 4.60783 4.62748 4.64364 4.65203 4.66053 4.66818 4.67281 4.68389 4.70558 4.72069 4.72367 4.73569 4.75223 4.75430 4.76087 4.76902 4.77985 4.79398 4.80883 4.82108 4.83284 4.84627 4.85275 4.86084 4.86352 4.87978 4.88131 4.90869 4.91706 4.92844 4.94940 4.96397 4.97488 4.99645 5.02979 5.03482 5.06748 5.08296 5.08890 5.10982 5.14074 5.14979 5.15116 5.15710 5.16109 5.19073 5.20534 5.21493 5.23134 5.23541 5.24143 5.25504 5.25942 5.26611 5.26757 5.27249 5.29579 5.29963 5.32729 5.34147 5.34997 5.37031 5.38487 5.40601 5.42046 5.42902 5.46536 5.48065 5.49381 5.53543 5.56403 5.57599 5.60102 5.61829 5.63635 5.64126 5.66001 5.67090 5.68803 5.71382 5.74027 5.74924 5.76908 5.78075 5.78833 5.79597 5.80532 5.82241 5.84083 5.85025 5.86335 5.89765 5.90602 5.91567 5.93685 5.96416 5.97502 6.02515 6.03327 6.06120 6.09643 6.11578 6.13635 6.16277 6.28795 6.29202 6.31744 6.37431 6.43323 6.48125 6.50213 6.64456 6.73956 6.87758 6.92830 7.00572 7.01150 7.03605 7.05646 7.08370 7.09878 7.10300 7.12850 7.13283 7.14134 7.16375 7.17460 7.19471 7.19616 7.21339 7.24053 7.24884 7.27557 7.27959 7.28376 7.28551 7.28904 7.31318 7.31913 7.32968 7.33020 7.34131 7.37615 7.38534 7.39185 7.40155 7.40908 7.41537 7.42341 7.42844 7.43711 7.43876 7.45297 7.46760 7.47580 7.48224 7.49898 7.50757 7.51086 7.52615 7.54542 7.55636 7.58361 7.59466 7.59772 7.61594 7.62500 7.62805 7.63254 7.63798 7.63985 7.65313 7.67861 7.68715 7.69752 7.70867 7.72295 7.73662 7.75345 7.75461 7.77390 7.78597 7.79307 7.81786 7.84656 7.84825 7.86020 7.87942 7.88596 7.91492 7.92326 7.93627 7.94772 7.95004 7.96240 7.97712 7.98967 8.01134 8.04496 8.05395 8.07741 8.09909 8.10693 8.12493 8.13683 8.14155 8.14845 8.17018 8.18864 8.24032 8.26553 8.29080 8.29550 8.31423 8.36074 8.36601 8.38661 8.40411 8.42510 8.43796 8.46097 8.46462 8.50659 8.57302 8.69803 8.73138 8.73967 8.74535 8.76235 8.77167 8.78425 8.79400 8.81962 8.83193 8.90587 8.99344 9.00199 9.03466 9.07067 9.35037 10.02655 10.15084 10.19995 10.42171 10.42786 10.47400 10.50140 10.51109 10.51636 10.64733 10.69222 10.70733 10.70981 10.77464 10.80131 10.86936 10.88886 10.93629 11.06517 11.19021 11.19841 11.23689 11.36959 11.39650 11.44410 11.55127 12.21270 14.43151 14.46125 14.49289 14.56159 14.67232 14.69014 14.83348 14.88524 15.11154 15.15003 24.05362 24.24745 24.36658 24.43423 24.53610 24.59062 24.67545 24.75200 24.90116 24.91570 24.95532 25.17122 25.18668 25.20685 25.27413 25.34950 25.37305 25.39751 25.49617 25.67687 25.76099 26.05171 26.29839 27.07614 27.20133 28.16420 28.54928 36.19152 36.19862 36.20290 36.21999 36.36042 48.27191 48.30216 50.44413 50.48068 216.03213 216.18020 289.81831 289.85079 289.94422 290.08058 290.42074 290.43739 1021.145971021 .18408 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 Br Br Cl Cl O O N N N N N C C 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 -0.136813 -0.084043 -0.297623 -0.632268 -0.864699 -0.778796 -0.317056 -0.671485 0.150533 -0.864841 -1.040765 0.183436 -0.801890 -0.442983 -0.101109 -0.480976 0.704447 0.231755 0.387520 -0.412036 0.142459 0.733705 -0.533681 0.957280 0.631593 -0.335958 0.597464 0.146821 0.999733 -0.247996 0.025169 -0.136858 0.297796 0.235376 0.182771 0.162239 0.163584 0.147016 0.196941 0.150709 0.164321 0.261955 0.171616 0.287725 0.169970 0.189753 0.174176 0.167975 0.166040 -0.00000 -0.1493 -1.4154 4.6306 4.8444 -251.3595 -229.3381 -194.3636 10.0301 6.1151 11.5537 -26.3391 -4.3177 30.6568 10.0301 6.1151 11.5537 13.0530 -123.6476 62.0781 43.9559 -64.5380 8.4655 114.7824 -71.4436 28.8193 -34.7952 -13969.3878 -5945.2996 -3643.9345 254.4749 -392.6368 259.4890 264.2657 43.0740 48.3841 -3280.5413 -2877.2380 -1772.2193 120.1212 -168.2048 44.4647 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE ALCAMI 2024-09-03T00:00:00.000 0 Single Point Cyclaniliprole CONF72 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-7303.9157738 RMSD=5.062e-09 Dipole=0.2689016,0.9553962,-1.6270959 Quadrupole=-14.2400881,-6.1896109,20.429699,-6.9530102,-15.1364105,0.1313746 PG=C01 [X(C21H17Br2Cl2N5O2)] 0 -2.611113042 2.4983595734 0.7697862419 0 3.9719164772 -0.1480894977 3.5157765255 0 -6.6289495954 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